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href="../news/index.html">News</a> +</li> + </ul> +<ul class="nav navbar-nav navbar-right"> +<li> + <a href="https://github.com/jranke/mkin/" class="external-link"> + <span class="fab fa-github fa-lg"></span> + + </a> +</li> + </ul> +</div> +<!--/.nav-collapse --> + </div> +<!--/.container --> +</div> +<!--/.navbar --> + + + + </header><div class="row"> + <div class="col-md-9 contents"> + <div class="page-header toc-ignore"> + <h1 data-toc-skip>Work package 1.1: Testing hierarchical parent +degradation kinetics with residue data on dimethenamid and +dimethenamid-P</h1> + <h4 data-toc-skip class="author">Johannes +Ranke</h4> + + <h4 data-toc-skip class="date">Last change on 5 January +2022, last compiled on 5 Januar 2023</h4> + + <small class="dont-index">Source: <a href="https://github.com/jranke/mkin/blob/HEAD/vignettes/2022_wp_1.1_dmta_parent.rmd" class="external-link"><code>vignettes/2022_wp_1.1_dmta_parent.rmd</code></a></small> + <div class="hidden name"><code>2022_wp_1.1_dmta_parent.rmd</code></div> + + </div> + + + +<div class="section level2"> +<h2 id="introduction">Introduction<a class="anchor" aria-label="anchor" href="#introduction"></a> +</h2> +<p>The purpose of this document is to demonstrate how nonlinear +hierarchical models (NLHM) based on the parent degradation models SFO, +FOMC, DFOP and HS can be fitted with the mkin package.</p> +<p>The mkin package is used in version 1.2.2. It contains the test data +and the functions used in the evaluations. The <code>saemix</code> +package is used as a backend for fitting the NLHM, but is also loaded to +make the convergence plot function available.</p> +<p>This document is processed with the <code>knitr</code> package, which +also provides the <code>kable</code> function that is used to improve +the display of tabular data in R markdown documents. For parallel +processing, the <code>parallel</code> package is used.</p> +<div class="sourceCode" id="cb1"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="kw"><a href="https://rdrr.io/r/base/library.html" class="external-link">library</a></span><span class="op">(</span><span class="va"><a href="https://pkgdown.jrwb.de/mkin/">mkin</a></span><span class="op">)</span></span> +<span><span class="kw"><a href="https://rdrr.io/r/base/library.html" class="external-link">library</a></span><span class="op">(</span><span class="va"><a href="https://yihui.org/knitr/" class="external-link">knitr</a></span><span class="op">)</span></span> +<span><span class="kw"><a href="https://rdrr.io/r/base/library.html" class="external-link">library</a></span><span class="op">(</span><span class="va">saemix</span><span class="op">)</span></span> +<span><span class="kw"><a href="https://rdrr.io/r/base/library.html" class="external-link">library</a></span><span class="op">(</span><span class="va">parallel</span><span class="op">)</span></span> +<span><span class="va">n_cores</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/parallel/detectCores.html" class="external-link">detectCores</a></span><span class="op">(</span><span class="op">)</span></span> +<span><span class="kw">if</span> <span class="op">(</span><span class="fu"><a href="https://rdrr.io/r/base/Sys.info.html" class="external-link">Sys.info</a></span><span class="op">(</span><span class="op">)</span><span class="op">[</span><span class="st">"sysname"</span><span class="op">]</span> <span class="op">==</span> <span class="st">"Windows"</span><span class="op">)</span> <span class="op">{</span></span> +<span> <span class="va">cl</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/parallel/makeCluster.html" class="external-link">makePSOCKcluster</a></span><span class="op">(</span><span class="va">n_cores</span><span class="op">)</span></span> +<span><span class="op">}</span> <span class="kw">else</span> <span class="op">{</span></span> +<span> <span class="va">cl</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/parallel/makeCluster.html" class="external-link">makeForkCluster</a></span><span class="op">(</span><span class="va">n_cores</span><span class="op">)</span></span> +<span><span class="op">}</span></span></code></pre></div> +<div class="section level3"> +<h3 id="preprocessing-of-test-data">Preprocessing of test data<a class="anchor" aria-label="anchor" href="#preprocessing-of-test-data"></a> +</h3> +<p>The test data are available in the mkin package as an object of class +<code>mkindsg</code> (mkin dataset group) under the identifier +<code>dimethenamid_2018</code>. The following preprocessing steps are +still necessary:</p> +<ul> +<li>The data available for the enantiomer dimethenamid-P (DMTAP) are +renamed to have the same substance name as the data for the racemic +mixture dimethenamid (DMTA). The reason for this is that no difference +between their degradation behaviour was identified in the EU risk +assessment.</li> +<li>The data for transformation products and unnecessary columns are +discarded</li> +<li>The observation times of each dataset are multiplied with the +corresponding normalisation factor also available in the dataset, in +order to make it possible to describe all datasets with a single set of +parameters that are independent of temperature</li> +<li>Finally, datasets observed in the same soil (<code>Elliot 1</code> +and <code>Elliot 2</code>) are combined, resulting in dimethenamid +(DMTA) data from six soils.</li> +</ul> +<p>The following commented R code performs this preprocessing.</p> +<div class="sourceCode" id="cb2"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="co"># Apply a function to each of the seven datasets in the mkindsg object to create a list</span></span> +<span><span class="va">dmta_ds</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/lapply.html" class="external-link">lapply</a></span><span class="op">(</span><span class="fl">1</span><span class="op">:</span><span class="fl">7</span>, <span class="kw">function</span><span class="op">(</span><span class="va">i</span><span class="op">)</span> <span class="op">{</span></span> +<span> <span class="va">ds_i</span> <span class="op"><-</span> <span class="va">dimethenamid_2018</span><span class="op">$</span><span class="va">ds</span><span class="op">[[</span><span class="va">i</span><span class="op">]</span><span class="op">]</span><span class="op">$</span><span class="va">data</span> <span class="co"># Get a dataset</span></span> +<span> <span class="va">ds_i</span><span class="op">[</span><span class="va">ds_i</span><span class="op">$</span><span class="va">name</span> <span class="op">==</span> <span class="st">"DMTAP"</span>, <span class="st">"name"</span><span class="op">]</span> <span class="op"><-</span> <span class="st">"DMTA"</span> <span class="co"># Rename DMTAP to DMTA</span></span> +<span> <span class="va">ds_i</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/subset.html" class="external-link">subset</a></span><span class="op">(</span><span class="va">ds_i</span>, <span class="va">name</span> <span class="op">==</span> <span class="st">"DMTA"</span>, <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"name"</span>, <span class="st">"time"</span>, <span class="st">"value"</span><span class="op">)</span><span class="op">)</span> <span class="co"># Select data</span></span> +<span> <span class="va">ds_i</span><span class="op">$</span><span class="va">time</span> <span class="op"><-</span> <span class="va">ds_i</span><span class="op">$</span><span class="va">time</span> <span class="op">*</span> <span class="va">dimethenamid_2018</span><span class="op">$</span><span class="va">f_time_norm</span><span class="op">[</span><span class="va">i</span><span class="op">]</span> <span class="co"># Normalise time</span></span> +<span> <span class="va">ds_i</span> <span class="co"># Return the dataset</span></span> +<span><span class="op">}</span><span class="op">)</span></span> +<span></span> +<span><span class="co"># Use dataset titles as names for the list elements</span></span> +<span><span class="fu"><a href="https://rdrr.io/r/base/names.html" class="external-link">names</a></span><span class="op">(</span><span class="va">dmta_ds</span><span class="op">)</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/lapply.html" class="external-link">sapply</a></span><span class="op">(</span><span class="va">dimethenamid_2018</span><span class="op">$</span><span class="va">ds</span>, <span class="kw">function</span><span class="op">(</span><span class="va">ds</span><span class="op">)</span> <span class="va">ds</span><span class="op">$</span><span class="va">title</span><span class="op">)</span></span> +<span></span> +<span><span class="co"># Combine data for Elliot soil to obtain a named list with six elements</span></span> +<span><span class="va">dmta_ds</span><span class="op">[[</span><span class="st">"Elliot"</span><span class="op">]</span><span class="op">]</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/cbind.html" class="external-link">rbind</a></span><span class="op">(</span><span class="va">dmta_ds</span><span class="op">[[</span><span class="st">"Elliot 1"</span><span class="op">]</span><span class="op">]</span>, <span class="va">dmta_ds</span><span class="op">[[</span><span class="st">"Elliot 2"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span> <span class="co">#</span></span> +<span><span class="va">dmta_ds</span><span class="op">[[</span><span class="st">"Elliot 1"</span><span class="op">]</span><span class="op">]</span> <span class="op"><-</span> <span class="cn">NULL</span></span> +<span><span class="va">dmta_ds</span><span class="op">[[</span><span class="st">"Elliot 2"</span><span class="op">]</span><span class="op">]</span> <span class="op"><-</span> <span class="cn">NULL</span></span></code></pre></div> +<p>The following tables show the 6 datasets.</p> +<div class="sourceCode" id="cb3"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="kw">for</span> <span class="op">(</span><span class="va">ds_name</span> <span class="kw">in</span> <span class="fu"><a href="https://rdrr.io/r/base/names.html" class="external-link">names</a></span><span class="op">(</span><span class="va">dmta_ds</span><span class="op">)</span><span class="op">)</span> <span class="op">{</span></span> +<span> <span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span><span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="fu"><a href="../reference/mkin_long_to_wide.html">mkin_long_to_wide</a></span><span class="op">(</span><span class="va">dmta_ds</span><span class="op">[[</span><span class="va">ds_name</span><span class="op">]</span><span class="op">]</span><span class="op">)</span>,</span> +<span> caption <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/paste.html" class="external-link">paste</a></span><span class="op">(</span><span class="st">"Dataset"</span>, <span class="va">ds_name</span><span class="op">)</span>,</span> +<span> label <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/paste.html" class="external-link">paste0</a></span><span class="op">(</span><span class="st">"tab:"</span>, <span class="va">ds_name</span><span class="op">)</span>, booktabs <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span><span class="op">)</span></span> +<span> <span class="fu"><a href="https://rdrr.io/r/base/cat.html" class="external-link">cat</a></span><span class="op">(</span><span class="st">"\n\\clearpage\n"</span><span class="op">)</span></span> +<span><span class="op">}</span></span></code></pre></div> +<table class="table"> +<caption>Dataset Calke</caption> +<thead><tr class="header"> +<th align="right">time</th> +<th align="right">DMTA</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="right">0</td> +<td align="right">95.8</td> +</tr> +<tr class="even"> +<td align="right">0</td> +<td align="right">98.7</td> +</tr> +<tr class="odd"> +<td align="right">14</td> +<td align="right">60.5</td> +</tr> +<tr class="even"> +<td align="right">30</td> +<td align="right">39.1</td> +</tr> +<tr class="odd"> +<td align="right">59</td> +<td align="right">15.2</td> +</tr> +<tr class="even"> +<td align="right">120</td> +<td align="right">4.8</td> +</tr> +<tr class="odd"> +<td align="right">120</td> +<td align="right">4.6</td> +</tr> +</tbody> +</table> +<table class="table"> +<caption>Dataset Borstel</caption> +<thead><tr class="header"> +<th align="right">time</th> +<th align="right">DMTA</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="right">0.000000</td> +<td align="right">100.5</td> +</tr> +<tr class="even"> +<td align="right">0.000000</td> +<td align="right">99.6</td> +</tr> +<tr class="odd"> +<td align="right">1.941295</td> +<td align="right">91.9</td> +</tr> +<tr class="even"> +<td align="right">1.941295</td> +<td align="right">91.3</td> +</tr> +<tr class="odd"> +<td align="right">6.794534</td> +<td align="right">81.8</td> +</tr> +<tr class="even"> +<td align="right">6.794534</td> +<td align="right">82.1</td> +</tr> +<tr class="odd"> +<td align="right">13.589067</td> +<td align="right">69.1</td> +</tr> +<tr class="even"> +<td align="right">13.589067</td> +<td align="right">68.0</td> +</tr> +<tr class="odd"> +<td align="right">27.178135</td> +<td align="right">51.4</td> +</tr> +<tr class="even"> +<td align="right">27.178135</td> +<td align="right">51.4</td> +</tr> +<tr class="odd"> +<td align="right">56.297565</td> +<td align="right">27.6</td> +</tr> +<tr class="even"> +<td align="right">56.297565</td> +<td align="right">26.8</td> +</tr> +<tr class="odd"> +<td align="right">86.387643</td> +<td align="right">15.7</td> +</tr> +<tr class="even"> +<td align="right">86.387643</td> +<td align="right">15.3</td> +</tr> +<tr class="odd"> +<td align="right">115.507073</td> +<td align="right">7.9</td> +</tr> +<tr class="even"> +<td align="right">115.507073</td> +<td align="right">8.1</td> +</tr> +</tbody> +</table> +<table class="table"> +<caption>Dataset Flaach</caption> +<thead><tr class="header"> +<th align="right">time</th> +<th align="right">DMTA</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="right">0.0000000</td> +<td align="right">96.5</td> +</tr> +<tr class="even"> +<td align="right">0.0000000</td> +<td align="right">96.8</td> +</tr> +<tr class="odd"> +<td align="right">0.0000000</td> +<td align="right">97.0</td> +</tr> +<tr class="even"> +<td align="right">0.6233856</td> +<td align="right">82.9</td> +</tr> +<tr class="odd"> +<td align="right">0.6233856</td> +<td align="right">86.7</td> +</tr> +<tr class="even"> +<td align="right">0.6233856</td> +<td align="right">87.4</td> +</tr> +<tr class="odd"> +<td align="right">1.8701567</td> +<td align="right">72.8</td> +</tr> +<tr class="even"> +<td align="right">1.8701567</td> +<td align="right">69.9</td> +</tr> +<tr class="odd"> +<td align="right">1.8701567</td> +<td align="right">71.9</td> +</tr> +<tr class="even"> +<td align="right">4.3636989</td> +<td align="right">51.4</td> +</tr> +<tr class="odd"> +<td align="right">4.3636989</td> +<td align="right">52.9</td> +</tr> +<tr class="even"> +<td align="right">4.3636989</td> +<td align="right">48.6</td> +</tr> +<tr class="odd"> +<td align="right">8.7273979</td> +<td align="right">28.5</td> +</tr> +<tr class="even"> +<td align="right">8.7273979</td> +<td align="right">27.3</td> +</tr> +<tr class="odd"> +<td align="right">8.7273979</td> +<td align="right">27.5</td> +</tr> +<tr class="even"> +<td align="right">13.0910968</td> +<td align="right">14.8</td> +</tr> +<tr class="odd"> +<td align="right">13.0910968</td> +<td align="right">13.4</td> +</tr> +<tr class="even"> +<td align="right">13.0910968</td> +<td align="right">14.4</td> +</tr> +<tr class="odd"> +<td align="right">17.4547957</td> +<td align="right">7.7</td> +</tr> +<tr class="even"> +<td align="right">17.4547957</td> +<td align="right">7.3</td> +</tr> +<tr class="odd"> +<td align="right">17.4547957</td> +<td align="right">8.1</td> +</tr> +<tr class="even"> +<td align="right">26.1821936</td> +<td align="right">2.0</td> +</tr> +<tr class="odd"> +<td align="right">26.1821936</td> +<td align="right">1.5</td> +</tr> +<tr class="even"> +<td align="right">26.1821936</td> +<td align="right">1.9</td> +</tr> +<tr class="odd"> +<td align="right">34.9095915</td> +<td align="right">1.3</td> +</tr> +<tr class="even"> +<td align="right">34.9095915</td> +<td align="right">1.0</td> +</tr> +<tr class="odd"> +<td align="right">34.9095915</td> +<td align="right">1.1</td> +</tr> +<tr class="even"> +<td align="right">43.6369893</td> +<td align="right">0.9</td> +</tr> +<tr class="odd"> +<td align="right">43.6369893</td> +<td align="right">0.7</td> +</tr> +<tr class="even"> +<td align="right">43.6369893</td> +<td align="right">0.7</td> +</tr> +<tr class="odd"> +<td align="right">52.3643872</td> +<td align="right">0.6</td> +</tr> +<tr class="even"> +<td align="right">52.3643872</td> +<td align="right">0.4</td> +</tr> +<tr class="odd"> +<td align="right">52.3643872</td> +<td align="right">0.5</td> +</tr> +<tr class="even"> +<td align="right">74.8062674</td> +<td align="right">0.4</td> +</tr> +<tr class="odd"> +<td align="right">74.8062674</td> +<td align="right">0.3</td> +</tr> +<tr class="even"> +<td align="right">74.8062674</td> +<td align="right">0.3</td> +</tr> +</tbody> +</table> +<table class="table"> +<caption>Dataset BBA 2.2</caption> +<thead><tr class="header"> +<th align="right">time</th> +<th align="right">DMTA</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="right">0.0000000</td> +<td align="right">98.09</td> +</tr> +<tr class="even"> +<td align="right">0.0000000</td> +<td align="right">98.77</td> +</tr> +<tr class="odd"> +<td align="right">0.7678922</td> +<td align="right">93.52</td> +</tr> +<tr class="even"> +<td align="right">0.7678922</td> +<td align="right">92.03</td> +</tr> +<tr class="odd"> +<td align="right">2.3036765</td> +<td align="right">88.39</td> +</tr> +<tr class="even"> +<td align="right">2.3036765</td> +<td align="right">87.18</td> +</tr> +<tr class="odd"> +<td align="right">5.3752452</td> +<td align="right">69.38</td> +</tr> +<tr class="even"> +<td align="right">5.3752452</td> +<td align="right">71.06</td> +</tr> +<tr class="odd"> +<td align="right">10.7504904</td> +<td align="right">45.21</td> +</tr> +<tr class="even"> +<td align="right">10.7504904</td> +<td align="right">46.81</td> +</tr> +<tr class="odd"> +<td align="right">16.1257355</td> +<td align="right">30.54</td> +</tr> +<tr class="even"> +<td align="right">16.1257355</td> +<td align="right">30.07</td> +</tr> +<tr class="odd"> +<td align="right">21.5009807</td> +<td align="right">21.60</td> +</tr> +<tr class="even"> +<td align="right">21.5009807</td> +<td align="right">20.41</td> +</tr> +<tr class="odd"> +<td align="right">32.2514711</td> +<td align="right">9.10</td> +</tr> +<tr class="even"> +<td align="right">32.2514711</td> +<td align="right">9.70</td> +</tr> +<tr class="odd"> +<td align="right">43.0019614</td> +<td align="right">6.58</td> +</tr> +<tr class="even"> +<td align="right">43.0019614</td> +<td align="right">6.31</td> +</tr> +<tr class="odd"> +<td align="right">53.7524518</td> +<td align="right">3.47</td> +</tr> +<tr class="even"> +<td align="right">53.7524518</td> +<td align="right">3.52</td> +</tr> +<tr class="odd"> +<td align="right">64.5029421</td> +<td align="right">3.40</td> +</tr> +<tr class="even"> +<td align="right">64.5029421</td> +<td align="right">3.67</td> +</tr> +<tr class="odd"> +<td align="right">91.3791680</td> +<td align="right">1.62</td> +</tr> +<tr class="even"> +<td align="right">91.3791680</td> +<td align="right">1.62</td> +</tr> +</tbody> +</table> +<table class="table"> +<caption>Dataset BBA 2.3</caption> +<thead><tr class="header"> +<th align="right">time</th> +<th align="right">DMTA</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="right">0.0000000</td> +<td align="right">99.33</td> +</tr> +<tr class="even"> +<td align="right">0.0000000</td> +<td align="right">97.44</td> +</tr> +<tr class="odd"> +<td align="right">0.6733938</td> +<td align="right">93.73</td> +</tr> +<tr class="even"> +<td align="right">0.6733938</td> +<td align="right">93.77</td> +</tr> +<tr class="odd"> +<td align="right">2.0201814</td> +<td align="right">87.84</td> +</tr> +<tr class="even"> +<td align="right">2.0201814</td> +<td align="right">89.82</td> +</tr> +<tr class="odd"> +<td align="right">4.7137565</td> +<td align="right">71.61</td> +</tr> +<tr class="even"> +<td align="right">4.7137565</td> +<td align="right">71.42</td> +</tr> +<tr class="odd"> +<td align="right">9.4275131</td> +<td align="right">45.60</td> +</tr> +<tr class="even"> +<td align="right">9.4275131</td> +<td align="right">45.42</td> +</tr> +<tr class="odd"> +<td align="right">14.1412696</td> +<td align="right">31.12</td> +</tr> +<tr class="even"> +<td align="right">14.1412696</td> +<td align="right">31.68</td> +</tr> +<tr class="odd"> +<td align="right">18.8550262</td> +<td align="right">23.20</td> +</tr> +<tr class="even"> +<td align="right">18.8550262</td> +<td align="right">24.13</td> +</tr> +<tr class="odd"> +<td align="right">28.2825393</td> +<td align="right">9.43</td> +</tr> +<tr class="even"> +<td align="right">28.2825393</td> +<td align="right">9.82</td> +</tr> +<tr class="odd"> +<td align="right">37.7100523</td> +<td align="right">7.08</td> +</tr> +<tr class="even"> +<td align="right">37.7100523</td> +<td align="right">8.64</td> +</tr> +<tr class="odd"> +<td align="right">47.1375654</td> +<td align="right">4.41</td> +</tr> +<tr class="even"> +<td align="right">47.1375654</td> +<td align="right">4.78</td> +</tr> +<tr class="odd"> +<td align="right">56.5650785</td> +<td align="right">4.92</td> +</tr> +<tr class="even"> +<td align="right">56.5650785</td> +<td align="right">5.08</td> +</tr> +<tr class="odd"> +<td align="right">80.1338612</td> +<td align="right">2.13</td> +</tr> +<tr class="even"> +<td align="right">80.1338612</td> +<td align="right">2.23</td> +</tr> +</tbody> +</table> +<table class="table"> +<caption>Dataset Elliot</caption> +<thead><tr class="header"> +<th align="right">time</th> +<th align="right">DMTA</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="right">0.000000</td> +<td align="right">97.5</td> +</tr> +<tr class="even"> +<td align="right">0.000000</td> +<td align="right">100.7</td> +</tr> +<tr class="odd"> +<td align="right">1.228478</td> +<td align="right">86.4</td> +</tr> +<tr class="even"> +<td align="right">1.228478</td> +<td align="right">88.5</td> +</tr> +<tr class="odd"> +<td align="right">3.685435</td> +<td align="right">69.8</td> +</tr> +<tr class="even"> +<td align="right">3.685435</td> +<td align="right">77.1</td> +</tr> +<tr class="odd"> +<td align="right">8.599349</td> +<td align="right">59.0</td> +</tr> +<tr class="even"> +<td align="right">8.599349</td> +<td align="right">54.2</td> +</tr> +<tr class="odd"> +<td align="right">17.198697</td> +<td align="right">31.3</td> +</tr> +<tr class="even"> +<td align="right">17.198697</td> +<td align="right">33.5</td> +</tr> +<tr class="odd"> +<td align="right">25.798046</td> +<td align="right">19.6</td> +</tr> +<tr class="even"> +<td align="right">25.798046</td> +<td align="right">20.9</td> +</tr> +<tr class="odd"> +<td align="right">34.397395</td> +<td align="right">13.3</td> +</tr> +<tr class="even"> +<td align="right">34.397395</td> +<td align="right">15.8</td> +</tr> +<tr class="odd"> +<td align="right">51.596092</td> +<td align="right">6.7</td> +</tr> +<tr class="even"> +<td align="right">51.596092</td> +<td align="right">8.7</td> +</tr> +<tr class="odd"> +<td align="right">68.794789</td> +<td align="right">8.8</td> +</tr> +<tr class="even"> +<td align="right">68.794789</td> +<td align="right">8.7</td> +</tr> +<tr class="odd"> +<td align="right">103.192184</td> +<td align="right">6.0</td> +</tr> +<tr class="even"> +<td align="right">103.192184</td> +<td align="right">4.4</td> +</tr> +<tr class="odd"> +<td align="right">146.188928</td> +<td align="right">3.3</td> +</tr> +<tr class="even"> +<td align="right">146.188928</td> +<td align="right">2.8</td> +</tr> +<tr class="odd"> +<td align="right">223.583066</td> +<td align="right">1.4</td> +</tr> +<tr class="even"> +<td align="right">223.583066</td> +<td align="right">1.8</td> +</tr> +<tr class="odd"> +<td align="right">0.000000</td> +<td align="right">93.4</td> +</tr> +<tr class="even"> +<td align="right">0.000000</td> +<td align="right">103.2</td> +</tr> +<tr class="odd"> +<td align="right">1.228478</td> +<td align="right">89.2</td> +</tr> +<tr class="even"> +<td align="right">1.228478</td> +<td align="right">86.6</td> +</tr> +<tr class="odd"> +<td align="right">3.685435</td> +<td align="right">78.2</td> +</tr> +<tr class="even"> +<td align="right">3.685435</td> +<td align="right">78.1</td> +</tr> +<tr class="odd"> +<td align="right">8.599349</td> +<td align="right">55.6</td> +</tr> +<tr class="even"> +<td align="right">8.599349</td> +<td align="right">53.0</td> +</tr> +<tr class="odd"> +<td align="right">17.198697</td> +<td align="right">33.7</td> +</tr> +<tr class="even"> +<td align="right">17.198697</td> +<td align="right">33.2</td> +</tr> +<tr class="odd"> +<td align="right">25.798046</td> +<td align="right">20.9</td> +</tr> +<tr class="even"> +<td align="right">25.798046</td> +<td align="right">19.9</td> +</tr> +<tr class="odd"> +<td align="right">34.397395</td> +<td align="right">18.2</td> +</tr> +<tr class="even"> +<td align="right">34.397395</td> +<td align="right">12.7</td> +</tr> +<tr class="odd"> +<td align="right">51.596092</td> +<td align="right">7.8</td> +</tr> +<tr class="even"> +<td align="right">51.596092</td> +<td align="right">9.0</td> +</tr> +<tr class="odd"> +<td align="right">68.794789</td> +<td align="right">11.4</td> +</tr> +<tr class="even"> +<td align="right">68.794789</td> +<td align="right">9.0</td> +</tr> +<tr class="odd"> +<td align="right">103.192184</td> +<td align="right">3.9</td> +</tr> +<tr class="even"> +<td align="right">103.192184</td> +<td align="right">4.4</td> +</tr> +<tr class="odd"> +<td align="right">146.188928</td> +<td align="right">2.6</td> +</tr> +<tr class="even"> +<td align="right">146.188928</td> +<td align="right">3.4</td> +</tr> +<tr class="odd"> +<td align="right">223.583066</td> +<td align="right">2.0</td> +</tr> +<tr class="even"> +<td align="right">223.583066</td> +<td align="right">1.7</td> +</tr> +</tbody> +</table> +</div> +</div> +<div class="section level2"> +<h2 id="separate-evaluations">Separate evaluations<a class="anchor" aria-label="anchor" href="#separate-evaluations"></a> +</h2> +<p>In order to obtain suitable starting parameters for the NLHM fits, +separate fits of the four models to the data for each soil are generated +using the <code>mmkin</code> function from the <code>mkin</code> +package. In a first step, constant variance is assumed. Convergence is +checked with the <code>status</code> function.</p> +<div class="sourceCode" id="cb4"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">deg_mods</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"FOMC"</span>, <span class="st">"DFOP"</span>, <span class="st">"HS"</span><span class="op">)</span></span> +<span><span class="va">f_sep_const</span> <span class="op"><-</span> <span class="fu"><a href="../reference/mmkin.html">mmkin</a></span><span class="op">(</span></span> +<span> <span class="va">deg_mods</span>,</span> +<span> <span class="va">dmta_ds</span>,</span> +<span> error_model <span class="op">=</span> <span class="st">"const"</span>,</span> +<span> quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span> +<span></span> +<span><span class="fu"><a href="../reference/status.html">status</a></span><span class="op">(</span><span class="va">f_sep_const</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">Calke</th> +<th align="left">Borstel</th> +<th align="left">Flaach</th> +<th align="left">BBA 2.2</th> +<th align="left">BBA 2.3</th> +<th align="left">Elliot</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">SFO</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">FOMC</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="odd"> +<td align="left">DFOP</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">HS</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">C</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +</tbody> +</table> +<p>In the table above, OK indicates convergence, and C indicates failure +to converge. All separate fits with constant variance converged, with +the sole exception of the HS fit to the BBA 2.2 data. To prepare for +fitting NLHM using the two-component error model, the separate fits are +updated assuming two-component error.</p> +<div class="sourceCode" id="cb5"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">f_sep_tc</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/stats/update.html" class="external-link">update</a></span><span class="op">(</span><span class="va">f_sep_const</span>, error_model <span class="op">=</span> <span class="st">"tc"</span><span class="op">)</span></span> +<span><span class="fu"><a href="../reference/status.html">status</a></span><span class="op">(</span><span class="va">f_sep_tc</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">Calke</th> +<th align="left">Borstel</th> +<th align="left">Flaach</th> +<th align="left">BBA 2.2</th> +<th align="left">BBA 2.3</th> +<th align="left">Elliot</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">SFO</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">FOMC</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">C</td> +<td align="left">OK</td> +</tr> +<tr class="odd"> +<td align="left">DFOP</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">C</td> +<td align="left">OK</td> +<td align="left">C</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">HS</td> +<td align="left">OK</td> +<td align="left">C</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +</tbody> +</table> +<p>Using the two-component error model, the one fit that did not +converge with constant variance did converge, but other non-SFO fits +failed to converge.</p> +</div> +<div class="section level2"> +<h2 id="hierarchichal-model-fits">Hierarchichal model fits<a class="anchor" aria-label="anchor" href="#hierarchichal-model-fits"></a> +</h2> +<p>The following code fits eight versions of hierarchical models to the +data, using SFO, FOMC, DFOP and HS for the parent compound, and using +either constant variance or two-component error for the error model. The +default parameter distribution model in mkin allows for variation of all +degradation parameters across the assumed population of soils. In other +words, each degradation parameter is associated with a random effect as +a first step. The <code>mhmkin</code> function makes it possible to fit +all eight versions in parallel (given a sufficient number of computing +cores being available) to save execution time.</p> +<p>Convergence plots and summaries for these fits are shown in the +appendix.</p> +<div class="sourceCode" id="cb6"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">f_saem</span> <span class="op"><-</span> <span class="fu"><a href="../reference/mhmkin.html">mhmkin</a></span><span class="op">(</span><span class="fu"><a href="https://rdrr.io/r/base/list.html" class="external-link">list</a></span><span class="op">(</span><span class="va">f_sep_const</span>, <span class="va">f_sep_tc</span><span class="op">)</span>, transformations <span class="op">=</span> <span class="st">"saemix"</span><span class="op">)</span></span></code></pre></div> +<p>The output of the <code>status</code> function shows that all fits +terminated successfully.</p> +<div class="sourceCode" id="cb7"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="../reference/status.html">status</a></span><span class="op">(</span><span class="va">f_saem</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">const</th> +<th align="left">tc</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">SFO</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">FOMC</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="odd"> +<td align="left">DFOP</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">HS</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +</tbody> +</table> +<p>The AIC and BIC values show that the biphasic models DFOP and HS give +the best fits.</p> +<div class="sourceCode" id="cb8"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/stats/anova.html" class="external-link">anova</a></span><span class="op">(</span><span class="va">f_saem</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span>digits <span class="op">=</span> <span class="fl">1</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="right">npar</th> +<th align="right">AIC</th> +<th align="right">BIC</th> +<th align="right">Lik</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">SFO const</td> +<td align="right">5</td> +<td align="right">796.3</td> +<td align="right">795.3</td> +<td align="right">-393.2</td> +</tr> +<tr class="even"> +<td align="left">SFO tc</td> +<td align="right">6</td> +<td align="right">798.3</td> +<td align="right">797.1</td> +<td align="right">-393.2</td> +</tr> +<tr class="odd"> +<td align="left">FOMC const</td> +<td align="right">7</td> +<td align="right">734.2</td> +<td align="right">732.7</td> +<td align="right">-360.1</td> +</tr> +<tr class="even"> +<td align="left">FOMC tc</td> +<td align="right">8</td> +<td align="right">720.4</td> +<td align="right">718.8</td> +<td align="right">-352.2</td> +</tr> +<tr class="odd"> +<td align="left">DFOP const</td> +<td align="right">9</td> +<td align="right">711.8</td> +<td align="right">710.0</td> +<td align="right">-346.9</td> +</tr> +<tr class="even"> +<td align="left">HS const</td> +<td align="right">9</td> +<td align="right">714.0</td> +<td align="right">712.1</td> +<td align="right">-348.0</td> +</tr> +<tr class="odd"> +<td align="left">DFOP tc</td> +<td align="right">10</td> +<td align="right">665.5</td> +<td align="right">663.4</td> +<td align="right">-322.8</td> +</tr> +<tr class="even"> +<td align="left">HS tc</td> +<td align="right">10</td> +<td align="right">667.1</td> +<td align="right">665.0</td> +<td align="right">-323.6</td> +</tr> +</tbody> +</table> +<p>The DFOP model is preferred here, as it has a better mechanistic +basis for batch experiments with constant incubation conditions. Also, +it shows the lowest AIC and BIC values in the first set of fits when +combined with the two-component error model. Therefore, the DFOP model +was selected for further refinements of the fits with the aim to make +the model fully identifiable.</p> +<div class="section level3"> +<h3 id="parameter-identifiability-based-on-the-fisher-information-matrix">Parameter identifiability based on the Fisher Information +Matrix<a class="anchor" aria-label="anchor" href="#parameter-identifiability-based-on-the-fisher-information-matrix"></a> +</h3> +<p>Using the <code>illparms</code> function, ill-defined statistical +model parameters such as standard deviations of the degradation +parameters in the population and error model parameters can be +found.</p> +<div class="sourceCode" id="cb9"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="../reference/illparms.html">illparms</a></span><span class="op">(</span><span class="va">f_saem</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">const</th> +<th align="left">tc</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">SFO</td> +<td align="left"></td> +<td align="left">b.1</td> +</tr> +<tr class="even"> +<td align="left">FOMC</td> +<td align="left"></td> +<td align="left">sd(DMTA_0)</td> +</tr> +<tr class="odd"> +<td align="left">DFOP</td> +<td align="left">sd(k2)</td> +<td align="left">sd(k2)</td> +</tr> +<tr class="even"> +<td align="left">HS</td> +<td align="left"></td> +<td align="left">sd(tb)</td> +</tr> +</tbody> +</table> +<p>According to the <code>illparms</code> function, the fitted standard +deviation of the second kinetic rate constant <code>k2</code> is +ill-defined in both DFOP fits. This suggests that different values would +be obtained for this standard deviation when using different starting +values.</p> +<p>The thus identified overparameterisation is addressed by removing the +random effect for <code>k2</code> from the parameter model.</p> +<div class="sourceCode" id="cb10"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">f_saem_dfop_tc_no_ranef_k2</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/stats/update.html" class="external-link">update</a></span><span class="op">(</span><span class="va">f_saem</span><span class="op">[[</span><span class="st">"DFOP"</span>, <span class="st">"tc"</span><span class="op">]</span><span class="op">]</span>,</span> +<span> no_random_effect <span class="op">=</span> <span class="st">"k2"</span><span class="op">)</span></span></code></pre></div> +<p>For the resulting fit, it is checked whether there are still +ill-defined parameters,</p> +<div class="sourceCode" id="cb11"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="../reference/illparms.html">illparms</a></span><span class="op">(</span><span class="va">f_saem_dfop_tc_no_ranef_k2</span><span class="op">)</span></span></code></pre></div> +<p>which is not the case. Below, the refined model is compared with the +previous best model. The model without random effect for <code>k2</code> +is a reduced version of the previous model. Therefore, the models are +nested and can be compared using the likelihood ratio test. This is +achieved with the argument <code>test = TRUE</code> to the +<code>anova</code> function.</p> +<div class="sourceCode" id="cb12"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/stats/anova.html" class="external-link">anova</a></span><span class="op">(</span><span class="va">f_saem</span><span class="op">[[</span><span class="st">"DFOP"</span>, <span class="st">"tc"</span><span class="op">]</span><span class="op">]</span>, <span class="va">f_saem_dfop_tc_no_ranef_k2</span>, test <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span> <span class="op">|></span></span> +<span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span>format.args <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/list.html" class="external-link">list</a></span><span class="op">(</span>digits <span class="op">=</span> <span class="fl">4</span><span class="op">)</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<colgroup> +<col width="37%"> +<col width="6%"> +<col width="8%"> +<col width="8%"> +<col width="9%"> +<col width="9%"> +<col width="4%"> +<col width="15%"> +</colgroup> +<thead><tr class="header"> +<th align="left"></th> +<th align="right">npar</th> +<th align="right">AIC</th> +<th align="right">BIC</th> +<th align="right">Lik</th> +<th align="right">Chisq</th> +<th align="right">Df</th> +<th align="right">Pr(>Chisq)</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">f_saem_dfop_tc_no_ranef_k2</td> +<td align="right">9</td> +<td align="right">663.8</td> +<td align="right">661.9</td> +<td align="right">-322.9</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="even"> +<td align="left">f_saem[[“DFOP”, “tc”]]</td> +<td align="right">10</td> +<td align="right">665.5</td> +<td align="right">663.4</td> +<td align="right">-322.8</td> +<td align="right">0.2809</td> +<td align="right">1</td> +<td align="right">0.5961</td> +</tr> +</tbody> +</table> +<p>The AIC and BIC criteria are lower after removal of the ill-defined +random effect for <code>k2</code>. The p value of the likelihood ratio +test is much greater than 0.05, indicating that the model with the +higher likelihood (here the model with random effects for all +degradation parameters <code>f_saem[["DFOP", "tc"]]</code>) does not fit +significantly better than the model with the lower likelihood (the +reduced model <code>f_saem_dfop_tc_no_ranef_k2</code>).</p> +<p>Therefore, AIC, BIC and likelihood ratio test suggest the use of the +reduced model.</p> +<p>The convergence of the fit is checked visually.</p> +<div class="figure" style="text-align: center"> +<img src="2022_wp_1.1_dmta_parent_files/figure-html/convergence-saem-dfop-tc-no-ranef-k2-1.png" alt="Convergence plot for the NLHM DFOP fit with two-component error and without a random effect on 'k2'" width="864"><p class="caption"> +Convergence plot for the NLHM DFOP fit with two-component error and +without a random effect on ‘k2’ +</p> +</div> +<p>All parameters appear to have converged to a satisfactory degree. The +final fit is plotted using the plot method from the mkin package.</p> +<div class="sourceCode" id="cb13"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">f_saem_dfop_tc_no_ranef_k2</span><span class="op">)</span></span></code></pre></div> +<div class="figure" style="text-align: center"> +<img src="2022_wp_1.1_dmta_parent_files/figure-html/plot-saem-dfop-tc-no-ranef-k2-1.png" alt="Plot of the final NLHM DFOP fit" width="864"><p class="caption"> +Plot of the final NLHM DFOP fit +</p> +</div> +<p>Finally, a summary report of the fit is produced.</p> +<div class="sourceCode" id="cb14"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/summary-methods.html" class="external-link">summary</a></span><span class="op">(</span><span class="va">f_saem_dfop_tc_no_ranef_k2</span><span class="op">)</span></span></code></pre></div> +<pre><code>saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Thu Jan 5 08:19:13 2023 +Date of summary: Thu Jan 5 08:19:13 2023 + +Equations: +d_DMTA/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * + time)) / (g * exp(-k1 * time) + (1 - g) * exp(-k2 * time))) + * DMTA + +Data: +155 observations of 1 variable(s) grouped in 6 datasets + +Model predictions using solution type analytical + +Fitted in 4.075 s +Using 300, 100 iterations and 9 chains + +Variance model: Two-component variance function + +Starting values for degradation parameters: + DMTA_0 k1 k2 g +98.759266 0.087034 0.009933 0.930827 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + DMTA_0 k1 k2 g +DMTA_0 98.76 0 0 0 +k1 0.00 1 0 0 +k2 0.00 0 1 0 +g 0.00 0 0 1 + +Starting values for error model parameters: +a.1 b.1 + 1 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 663.8 661.9 -322.9 + +Optimised parameters: + est. lower upper +DMTA_0 98.228939 96.285869 100.17201 +k1 0.064063 0.033477 0.09465 +k2 0.008297 0.005824 0.01077 +g 0.953821 0.914328 0.99331 +a.1 1.068479 0.869538 1.26742 +b.1 0.029424 0.022406 0.03644 +SD.DMTA_0 2.030437 0.404824 3.65605 +SD.k1 0.594692 0.256660 0.93272 +SD.g 1.006754 0.361327 1.65218 + +Correlation: + DMTA_0 k1 k2 +k1 0.0218 +k2 0.0556 0.0355 +g -0.0516 -0.0284 -0.2800 + +Random effects: + est. lower upper +SD.DMTA_0 2.0304 0.4048 3.6560 +SD.k1 0.5947 0.2567 0.9327 +SD.g 1.0068 0.3613 1.6522 + +Variance model: + est. lower upper +a.1 1.06848 0.86954 1.26742 +b.1 0.02942 0.02241 0.03644 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_k1 DT50_k2 +DMTA 11.45 41.4 12.46 10.82 83.54</code></pre> +</div> +<div class="section level3"> +<h3 id="alternative-check-of-parameter-identifiability">Alternative check of parameter identifiability<a class="anchor" aria-label="anchor" href="#alternative-check-of-parameter-identifiability"></a> +</h3> +<p>The parameter check used in the <code>illparms</code> function is +based on a quadratic approximation of the likelihood surface near its +optimum, which is calculated using the Fisher Information Matrix (FIM). +An alternative way to check parameter identifiability based on a +multistart approach has recently been implemented in mkin.</p> +<p>The graph below shows boxplots of the parameters obtained in 50 runs +of the saem algorithm with different parameter combinations, sampled +from the range of the parameters obtained for the individual datasets +fitted separately using nonlinear regression.</p> +<div class="sourceCode" id="cb16"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">f_saem_dfop_tc_multi</span> <span class="op"><-</span> <span class="fu"><a href="../reference/multistart.html">multistart</a></span><span class="op">(</span><span class="va">f_saem</span><span class="op">[[</span><span class="st">"DFOP"</span>, <span class="st">"tc"</span><span class="op">]</span><span class="op">]</span>, n <span class="op">=</span> <span class="fl">50</span>, cores <span class="op">=</span> <span class="fl">15</span><span class="op">)</span></span></code></pre></div> +<div class="sourceCode" id="cb17"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/graphics/par.html" class="external-link">par</a></span><span class="op">(</span>mar <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="fl">6.1</span>, <span class="fl">4.1</span>, <span class="fl">2.1</span>, <span class="fl">2.1</span><span class="op">)</span><span class="op">)</span></span> +<span><span class="fu"><a href="../reference/parplot.html">parplot</a></span><span class="op">(</span><span class="va">f_saem_dfop_tc_multi</span>, lpos <span class="op">=</span> <span class="st">"bottomright"</span>, ylim <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="fl">0.3</span>, <span class="fl">10</span><span class="op">)</span>, las <span class="op">=</span> <span class="fl">2</span><span class="op">)</span></span></code></pre></div> +<div class="figure" style="text-align: center"> +<img src="2022_wp_1.1_dmta_parent_files/figure-html/multistart-full-par-1.png" alt="Scaled parameters from the multistart runs, full model" width="960"><p class="caption"> +Scaled parameters from the multistart runs, full model +</p> +</div> +<p>The graph clearly confirms the lack of identifiability of the +variance of <code>k2</code> in the full model. The overparameterisation +of the model also indicates a lack of identifiability of the variance of +parameter <code>g</code>.</p> +<p>The parameter boxplots of the multistart runs with the reduced model +shown below indicate that all runs give similar results, regardless of +the starting parameters.</p> +<div class="sourceCode" id="cb18"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">f_saem_dfop_tc_no_ranef_k2_multi</span> <span class="op"><-</span> <span class="fu"><a href="../reference/multistart.html">multistart</a></span><span class="op">(</span><span class="va">f_saem_dfop_tc_no_ranef_k2</span>,</span> +<span> n <span class="op">=</span> <span class="fl">50</span>, cores <span class="op">=</span> <span class="fl">15</span><span class="op">)</span></span></code></pre></div> +<div class="sourceCode" id="cb19"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/graphics/par.html" class="external-link">par</a></span><span class="op">(</span>mar <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="fl">6.1</span>, <span class="fl">4.1</span>, <span class="fl">2.1</span>, <span class="fl">2.1</span><span class="op">)</span><span class="op">)</span></span> +<span><span class="fu"><a href="../reference/parplot.html">parplot</a></span><span class="op">(</span><span class="va">f_saem_dfop_tc_no_ranef_k2_multi</span>, ylim <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="fl">0.5</span>, <span class="fl">2</span><span class="op">)</span>, las <span class="op">=</span> <span class="fl">2</span>,</span> +<span> lpos <span class="op">=</span> <span class="st">"bottomright"</span><span class="op">)</span></span></code></pre></div> +<div class="figure" style="text-align: center"> +<img src="2022_wp_1.1_dmta_parent_files/figure-html/multistart-reduced-par-1.png" alt="Scaled parameters from the multistart runs, reduced model" width="960"><p class="caption"> +Scaled parameters from the multistart runs, reduced model +</p> +</div> +<p>When only the parameters of the top 25% of the fits are shown (based +on a feature introduced in mkin 1.2.2 currently under development), the +scatter is even less as shown below.</p> +<div class="sourceCode" id="cb20"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/graphics/par.html" class="external-link">par</a></span><span class="op">(</span>mar <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="fl">6.1</span>, <span class="fl">4.1</span>, <span class="fl">2.1</span>, <span class="fl">2.1</span><span class="op">)</span><span class="op">)</span></span> +<span><span class="fu"><a href="../reference/parplot.html">parplot</a></span><span class="op">(</span><span class="va">f_saem_dfop_tc_no_ranef_k2_multi</span>, ylim <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="fl">0.5</span>, <span class="fl">2</span><span class="op">)</span>, las <span class="op">=</span> <span class="fl">2</span>, llquant <span class="op">=</span> <span class="fl">0.25</span>,</span> +<span> lpos <span class="op">=</span> <span class="st">"bottomright"</span><span class="op">)</span></span></code></pre></div> +<div class="figure" style="text-align: center"> +<img src="2022_wp_1.1_dmta_parent_files/figure-html/multistart-reduced-par-llquant-1.png" alt="Scaled parameters from the multistart runs, reduced model, fits with the top 25\% likelihood values" width="960"><p class="caption"> +Scaled parameters from the multistart runs, reduced model, fits with the +top 25% likelihood values +</p> +</div> +</div> +</div> +<div class="section level2"> +<h2 id="conclusions">Conclusions<a class="anchor" aria-label="anchor" href="#conclusions"></a> +</h2> +<p>Fitting the four parent degradation models SFO, FOMC, DFOP and HS as +part of hierarchical model fits with two different error models and +normal distributions of the transformed degradation parameters works +without technical problems. The biphasic models DFOP and HS gave the +best fit to the data, but the default parameter distribution model was +not fully identifiable. Removing the random effect for the second +kinetic rate constant of the DFOP model resulted in a reduced model that +was fully identifiable and showed the lowest values for the model +selection criteria AIC and BIC. The reliability of the identification of +all model parameters was confirmed using multiple starting values.</p> +</div> +<div class="section level2"> +<h2 id="appendix">Appendix<a class="anchor" aria-label="anchor" href="#appendix"></a> +</h2> +<div class="section level3"> +<h3 id="hierarchical-model-fit-listings">Hierarchical model fit listings<a class="anchor" aria-label="anchor" href="#hierarchical-model-fit-listings"></a> +</h3> +<caption> +Hierarchical mkin fit of the SFO model with error model const +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Thu Jan 5 08:19:06 2023 +Date of summary: Thu Jan 5 08:20:11 2023 + +Equations: +d_DMTA/dt = - k_DMTA * DMTA + +Data: +155 observations of 1 variable(s) grouped in 6 datasets + +Model predictions using solution type analytical + +Fitted in 1.09 s +Using 300, 100 iterations and 9 chains + +Variance model: Constant variance + +Starting values for degradation parameters: + DMTA_0 k_DMTA +97.2953 0.0566 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + DMTA_0 k_DMTA +DMTA_0 97.3 0 +k_DMTA 0.0 1 + +Starting values for error model parameters: +a.1 + 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 796.3 795.3 -393.2 + +Optimised parameters: + est. lower upper +DMTA_0 97.28130 95.71113 98.8515 +k_DMTA 0.05665 0.02909 0.0842 +a.1 2.66442 2.35579 2.9731 +SD.DMTA_0 1.54776 0.15447 2.9411 +SD.k_DMTA 0.60690 0.26248 0.9513 + +Correlation: + DMTA_0 +k_DMTA 0.0168 + +Random effects: + est. lower upper +SD.DMTA_0 1.5478 0.1545 2.9411 +SD.k_DMTA 0.6069 0.2625 0.9513 + +Variance model: + est. lower upper +a.1 2.664 2.356 2.973 + +Estimated disappearance times: + DT50 DT90 +DMTA 12.24 40.65 + +</code></pre> +<p></p> +<caption> +Hierarchical mkin fit of the SFO model with error model tc +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Thu Jan 5 08:19:07 2023 +Date of summary: Thu Jan 5 08:20:11 2023 + +Equations: +d_DMTA/dt = - k_DMTA * DMTA + +Data: +155 observations of 1 variable(s) grouped in 6 datasets + +Model predictions using solution type analytical + +Fitted in 2.441 s +Using 300, 100 iterations and 9 chains + +Variance model: Two-component variance function + +Starting values for degradation parameters: + DMTA_0 k_DMTA +96.99175 0.05603 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + DMTA_0 k_DMTA +DMTA_0 96.99 0 +k_DMTA 0.00 1 + +Starting values for error model parameters: +a.1 b.1 + 1 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 798.3 797.1 -393.2 + +Optimised parameters: + est. lower upper +DMTA_0 97.271822 95.703157 98.84049 +k_DMTA 0.056638 0.029110 0.08417 +a.1 2.660081 2.230398 3.08976 +b.1 0.001665 -0.006911 0.01024 +SD.DMTA_0 1.545520 0.145035 2.94601 +SD.k_DMTA 0.606422 0.262274 0.95057 + +Correlation: + DMTA_0 +k_DMTA 0.0169 + +Random effects: + est. lower upper +SD.DMTA_0 1.5455 0.1450 2.9460 +SD.k_DMTA 0.6064 0.2623 0.9506 + +Variance model: + est. lower upper +a.1 2.660081 2.230398 3.08976 +b.1 0.001665 -0.006911 0.01024 + +Estimated disappearance times: + DT50 DT90 +DMTA 12.24 40.65 + +</code></pre> +<p></p> +<caption> +Hierarchical mkin fit of the FOMC model with error model const +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Thu Jan 5 08:19:06 2023 +Date of summary: Thu Jan 5 08:20:11 2023 + +Equations: +d_DMTA/dt = - (alpha/beta) * 1/((time/beta) + 1) * DMTA + +Data: +155 observations of 1 variable(s) grouped in 6 datasets + +Model predictions using solution type analytical + +Fitted in 1.156 s +Using 300, 100 iterations and 9 chains + +Variance model: Constant variance + +Starting values for degradation parameters: + DMTA_0 alpha beta + 98.292 9.909 156.341 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + DMTA_0 alpha beta +DMTA_0 98.29 0 0 +alpha 0.00 1 0 +beta 0.00 0 1 + +Starting values for error model parameters: +a.1 + 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 734.2 732.7 -360.1 + +Optimised parameters: + est. lower upper +DMTA_0 98.3435 96.9033 99.784 +alpha 7.2007 2.5889 11.812 +beta 112.8746 34.8816 190.868 +a.1 2.0459 1.8054 2.286 +SD.DMTA_0 1.4795 0.2717 2.687 +SD.alpha 0.6396 0.1509 1.128 +SD.beta 0.6874 0.1587 1.216 + +Correlation: + DMTA_0 alpha +alpha -0.1125 +beta -0.1227 0.3632 + +Random effects: + est. lower upper +SD.DMTA_0 1.4795 0.2717 2.687 +SD.alpha 0.6396 0.1509 1.128 +SD.beta 0.6874 0.1587 1.216 + +Variance model: + est. lower upper +a.1 2.046 1.805 2.286 + +Estimated disappearance times: + DT50 DT90 DT50back +DMTA 11.41 42.53 12.8 + +</code></pre> +<p></p> +<caption> +Hierarchical mkin fit of the FOMC model with error model tc +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Thu Jan 5 08:19:07 2023 +Date of summary: Thu Jan 5 08:20:11 2023 + +Equations: +d_DMTA/dt = - (alpha/beta) * 1/((time/beta) + 1) * DMTA + +Data: +155 observations of 1 variable(s) grouped in 6 datasets + +Model predictions using solution type analytical + +Fitted in 2.729 s +Using 300, 100 iterations and 9 chains + +Variance model: Two-component variance function + +Starting values for degradation parameters: +DMTA_0 alpha beta +98.772 4.663 92.597 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + DMTA_0 alpha beta +DMTA_0 98.77 0 0 +alpha 0.00 1 0 +beta 0.00 0 1 + +Starting values for error model parameters: +a.1 b.1 + 1 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 720.4 718.8 -352.2 + +Optimised parameters: + est. lower upper +DMTA_0 98.99136 97.26011 100.72261 +alpha 5.86312 2.57485 9.15138 +beta 88.55571 29.20889 147.90254 +a.1 1.51063 1.24384 1.77741 +b.1 0.02824 0.02040 0.03609 +SD.DMTA_0 1.57436 -0.04867 3.19739 +SD.alpha 0.59871 0.17132 1.02611 +SD.beta 0.72994 0.22849 1.23139 + +Correlation: + DMTA_0 alpha +alpha -0.1363 +beta -0.1414 0.2542 + +Random effects: + est. lower upper +SD.DMTA_0 1.5744 -0.04867 3.197 +SD.alpha 0.5987 0.17132 1.026 +SD.beta 0.7299 0.22849 1.231 + +Variance model: + est. lower upper +a.1 1.51063 1.2438 1.77741 +b.1 0.02824 0.0204 0.03609 + +Estimated disappearance times: + DT50 DT90 DT50back +DMTA 11.11 42.6 12.82 + +</code></pre> +<p></p> +<caption> +Hierarchical mkin fit of the DFOP model with error model const +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Thu Jan 5 08:19:07 2023 +Date of summary: Thu Jan 5 08:20:11 2023 + +Equations: +d_DMTA/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * + time)) / (g * exp(-k1 * time) + (1 - g) * exp(-k2 * time))) + * DMTA + +Data: +155 observations of 1 variable(s) grouped in 6 datasets + +Model predictions using solution type analytical + +Fitted in 2.007 s +Using 300, 100 iterations and 9 chains + +Variance model: Constant variance + +Starting values for degradation parameters: + DMTA_0 k1 k2 g +98.64383 0.09211 0.02999 0.76814 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + DMTA_0 k1 k2 g +DMTA_0 98.64 0 0 0 +k1 0.00 1 0 0 +k2 0.00 0 1 0 +g 0.00 0 0 1 + +Starting values for error model parameters: +a.1 + 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 711.8 710 -346.9 + +Optimised parameters: + est. lower upper +DMTA_0 98.092481 96.573898 99.61106 +k1 0.062499 0.030336 0.09466 +k2 0.009065 -0.005133 0.02326 +g 0.948967 0.862079 1.03586 +a.1 1.821671 1.604774 2.03857 +SD.DMTA_0 1.677785 0.472066 2.88350 +SD.k1 0.634962 0.270788 0.99914 +SD.k2 1.033498 -0.205994 2.27299 +SD.g 1.710046 0.428642 2.99145 + +Correlation: + DMTA_0 k1 k2 +k1 0.0246 +k2 0.0491 0.0953 +g -0.0552 -0.0889 -0.4795 + +Random effects: + est. lower upper +SD.DMTA_0 1.678 0.4721 2.8835 +SD.k1 0.635 0.2708 0.9991 +SD.k2 1.033 -0.2060 2.2730 +SD.g 1.710 0.4286 2.9914 + +Variance model: + est. lower upper +a.1 1.822 1.605 2.039 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_k1 DT50_k2 +DMTA 11.79 42.8 12.88 11.09 76.46 + +</code></pre> +<p></p> +<caption> +Hierarchical mkin fit of the DFOP model with error model tc +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Thu Jan 5 08:19:08 2023 +Date of summary: Thu Jan 5 08:20:11 2023 + +Equations: +d_DMTA/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * + time)) / (g * exp(-k1 * time) + (1 - g) * exp(-k2 * time))) + * DMTA + +Data: +155 observations of 1 variable(s) grouped in 6 datasets + +Model predictions using solution type analytical + +Fitted in 3.033 s +Using 300, 100 iterations and 9 chains + +Variance model: Two-component variance function + +Starting values for degradation parameters: + DMTA_0 k1 k2 g +98.759266 0.087034 0.009933 0.930827 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + DMTA_0 k1 k2 g +DMTA_0 98.76 0 0 0 +k1 0.00 1 0 0 +k2 0.00 0 1 0 +g 0.00 0 0 1 + +Starting values for error model parameters: +a.1 b.1 + 1 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 665.5 663.4 -322.8 + +Optimised parameters: + est. lower upper +DMTA_0 98.377019 96.447952 100.30609 +k1 0.064843 0.034607 0.09508 +k2 0.008895 0.006368 0.01142 +g 0.949696 0.903815 0.99558 +a.1 1.065241 0.865754 1.26473 +b.1 0.029340 0.022336 0.03634 +SD.DMTA_0 2.007754 0.387982 3.62753 +SD.k1 0.580473 0.250286 0.91066 +SD.k2 0.006105 -4.920337 4.93255 +SD.g 1.097149 0.412779 1.78152 + +Correlation: + DMTA_0 k1 k2 +k1 0.0235 +k2 0.0595 0.0424 +g -0.0470 -0.0278 -0.2731 + +Random effects: + est. lower upper +SD.DMTA_0 2.007754 0.3880 3.6275 +SD.k1 0.580473 0.2503 0.9107 +SD.k2 0.006105 -4.9203 4.9325 +SD.g 1.097149 0.4128 1.7815 + +Variance model: + est. lower upper +a.1 1.06524 0.86575 1.26473 +b.1 0.02934 0.02234 0.03634 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_k1 DT50_k2 +DMTA 11.36 41.32 12.44 10.69 77.92 + +</code></pre> +<p></p> +<caption> +Hierarchical mkin fit of the HS model with error model const +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Thu Jan 5 08:19:07 2023 +Date of summary: Thu Jan 5 08:20:11 2023 + +Equations: +d_DMTA/dt = - ifelse(time <= tb, k1, k2) * DMTA + +Data: +155 observations of 1 variable(s) grouped in 6 datasets + +Model predictions using solution type analytical + +Fitted in 2.004 s +Using 300, 100 iterations and 9 chains + +Variance model: Constant variance + +Starting values for degradation parameters: + DMTA_0 k1 k2 tb +97.82176 0.06931 0.02997 11.13945 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + DMTA_0 k1 k2 tb +DMTA_0 97.82 0 0 0 +k1 0.00 1 0 0 +k2 0.00 0 1 0 +tb 0.00 0 0 1 + +Starting values for error model parameters: +a.1 + 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 714 712.1 -348 + +Optimised parameters: + est. lower upper +DMTA_0 98.16102 96.47747 99.84456 +k1 0.07876 0.05261 0.10491 +k2 0.02227 0.01706 0.02747 +tb 13.99089 -7.40049 35.38228 +a.1 1.82305 1.60700 2.03910 +SD.DMTA_0 1.88413 0.56204 3.20622 +SD.k1 0.34292 0.10482 0.58102 +SD.k2 0.19851 0.01718 0.37985 +SD.tb 1.68168 0.58064 2.78272 + +Correlation: + DMTA_0 k1 k2 +k1 0.0142 +k2 0.0001 -0.0025 +tb 0.0165 -0.1256 -0.0301 + +Random effects: + est. lower upper +SD.DMTA_0 1.8841 0.56204 3.2062 +SD.k1 0.3429 0.10482 0.5810 +SD.k2 0.1985 0.01718 0.3798 +SD.tb 1.6817 0.58064 2.7827 + +Variance model: + est. lower upper +a.1 1.823 1.607 2.039 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_k1 DT50_k2 +DMTA 8.801 67.91 20.44 8.801 31.13 + +</code></pre> +<p></p> +<caption> +Hierarchical mkin fit of the HS model with error model tc +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Thu Jan 5 08:19:08 2023 +Date of summary: Thu Jan 5 08:20:11 2023 + +Equations: +d_DMTA/dt = - ifelse(time <= tb, k1, k2) * DMTA + +Data: +155 observations of 1 variable(s) grouped in 6 datasets + +Model predictions using solution type analytical + +Fitted in 3.287 s +Using 300, 100 iterations and 9 chains + +Variance model: Two-component variance function + +Starting values for degradation parameters: + DMTA_0 k1 k2 tb +98.45190 0.07525 0.02576 19.19375 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + DMTA_0 k1 k2 tb +DMTA_0 98.45 0 0 0 +k1 0.00 1 0 0 +k2 0.00 0 1 0 +tb 0.00 0 0 1 + +Starting values for error model parameters: +a.1 b.1 + 1 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 667.1 665 -323.6 + +Optimised parameters: + est. lower upper +DMTA_0 97.76570 95.81350 99.71791 +k1 0.05855 0.03080 0.08630 +k2 0.02337 0.01664 0.03010 +tb 31.09638 29.38289 32.80987 +a.1 1.08835 0.88590 1.29080 +b.1 0.02964 0.02257 0.03671 +SD.DMTA_0 2.04877 0.42607 3.67147 +SD.k1 0.59166 0.25621 0.92711 +SD.k2 0.30698 0.09561 0.51835 +SD.tb 0.01274 -0.10914 0.13462 + +Correlation: + DMTA_0 k1 k2 +k1 0.0160 +k2 -0.0070 -0.0024 +tb -0.0668 -0.0103 -0.2013 + +Random effects: + est. lower upper +SD.DMTA_0 2.04877 0.42607 3.6715 +SD.k1 0.59166 0.25621 0.9271 +SD.k2 0.30698 0.09561 0.5183 +SD.tb 0.01274 -0.10914 0.1346 + +Variance model: + est. lower upper +a.1 1.08835 0.88590 1.29080 +b.1 0.02964 0.02257 0.03671 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_k1 DT50_k2 +DMTA 11.84 51.71 15.57 11.84 29.66 + +</code></pre> +<p></p> +</div> +<div class="section level3"> +<h3 id="hierarchical-model-convergence-plots">Hierarchical model convergence plots<a class="anchor" aria-label="anchor" href="#hierarchical-model-convergence-plots"></a> +</h3> +<div class="figure" style="text-align: center"> +<img src="2022_wp_1.1_dmta_parent_files/figure-html/convergence-saem-sfo-const-1.png" alt="Convergence plot for the NLHM SFO fit with constant variance" width="864"><p class="caption"> +Convergence plot for the NLHM SFO fit with constant variance +</p> +</div> +<div class="figure" style="text-align: center"> +<img src="2022_wp_1.1_dmta_parent_files/figure-html/convergence-saem-sfo-tc-1.png" alt="Convergence plot for the NLHM SFO fit with two-component error" width="864"><p class="caption"> +Convergence plot for the NLHM SFO fit with two-component error +</p> +</div> +<div class="figure" style="text-align: center"> +<img src="2022_wp_1.1_dmta_parent_files/figure-html/convergence-saem-fomc-const-1.png" alt="Convergence plot for the NLHM FOMC fit with constant variance" width="864"><p class="caption"> +Convergence plot for the NLHM FOMC fit with constant variance +</p> +</div> +<div class="figure" style="text-align: center"> +<img src="2022_wp_1.1_dmta_parent_files/figure-html/convergence-saem-fomc-tc-1.png" alt="Convergence plot for the NLHM FOMC fit with two-component error" width="864"><p class="caption"> +Convergence plot for the NLHM FOMC fit with two-component error +</p> +</div> +<div class="figure" style="text-align: center"> +<img src="2022_wp_1.1_dmta_parent_files/figure-html/convergence-saem-dfop-const-1.png" alt="Convergence plot for the NLHM DFOP fit with constant variance" width="864"><p class="caption"> +Convergence plot for the NLHM DFOP fit with constant variance +</p> +</div> +<div class="figure" style="text-align: center"> +<img src="2022_wp_1.1_dmta_parent_files/figure-html/convergence-saem-dfop-tc-1.png" alt="Convergence plot for the NLHM DFOP fit with two-component error" width="864"><p class="caption"> +Convergence plot for the NLHM DFOP fit with two-component error +</p> +</div> +<div class="figure" style="text-align: center"> +<img src="2022_wp_1.1_dmta_parent_files/figure-html/convergence-saem-hs-const-1.png" alt="Convergence plot for the NLHM HS fit with constant variance" width="864"><p class="caption"> +Convergence plot for the NLHM HS fit with constant variance +</p> +</div> +<div class="figure" style="text-align: center"> +<img src="2022_wp_1.1_dmta_parent_files/figure-html/convergence-saem-hs-tc-1.png" alt="Convergence plot for the NLHM HS fit with two-component error" width="864"><p class="caption"> +Convergence plot for the NLHM HS fit with two-component error +</p> +</div> +</div> +<div class="section level3"> +<h3 id="session-info">Session info<a class="anchor" aria-label="anchor" href="#session-info"></a> +</h3> +<pre><code>R version 4.2.2 Patched (2022-11-10 r83330) +Platform: x86_64-pc-linux-gnu (64-bit) +Running under: Debian GNU/Linux bookworm/sid + +Matrix products: default +BLAS: /usr/lib/x86_64-linux-gnu/openblas-serial/libblas.so.3 +LAPACK: /usr/lib/x86_64-linux-gnu/openblas-serial/libopenblas-r0.3.21.so + +locale: + [1] LC_CTYPE=de_DE.UTF-8 LC_NUMERIC=C + [3] LC_TIME=de_DE.UTF-8 LC_COLLATE=de_DE.UTF-8 + [5] LC_MONETARY=de_DE.UTF-8 LC_MESSAGES=de_DE.UTF-8 + [7] LC_PAPER=de_DE.UTF-8 LC_NAME=C + [9] LC_ADDRESS=C LC_TELEPHONE=C +[11] LC_MEASUREMENT=de_DE.UTF-8 LC_IDENTIFICATION=C + +attached base packages: +[1] parallel stats graphics grDevices utils datasets methods +[8] base + +other attached packages: +[1] saemix_3.2 npde_3.3 knitr_1.41 mkin_1.2.2 + +loaded via a namespace (and not attached): + [1] deSolve_1.34 zoo_1.8-11 tidyselect_1.2.0 xfun_0.35 + [5] bslib_0.4.2 purrr_1.0.0 lattice_0.20-45 colorspace_2.0-3 + [9] vctrs_0.5.1 generics_0.1.3 htmltools_0.5.4 yaml_2.3.6 +[13] utf8_1.2.2 rlang_1.0.6 pkgdown_2.0.7 jquerylib_0.1.4 +[17] pillar_1.8.1 glue_1.6.2 DBI_1.1.3 lifecycle_1.0.3 +[21] stringr_1.5.0 munsell_0.5.0 gtable_0.3.1 ragg_1.2.4 +[25] codetools_0.2-18 memoise_2.0.1 evaluate_0.19 fastmap_1.1.0 +[29] lmtest_0.9-40 fansi_1.0.3 highr_0.9 scales_1.2.1 +[33] cachem_1.0.6 desc_1.4.2 jsonlite_1.8.4 systemfonts_1.0.4 +[37] fs_1.5.2 textshaping_0.3.6 gridExtra_2.3 ggplot2_3.4.0 +[41] digest_0.6.31 stringi_1.7.8 dplyr_1.0.10 grid_4.2.2 +[45] rprojroot_2.0.3 cli_3.5.0 tools_4.2.2 magrittr_2.0.3 +[49] sass_0.4.4 tibble_3.1.8 pkgconfig_2.0.3 assertthat_0.2.1 +[53] rmarkdown_2.19 R6_2.5.1 mclust_6.0.0 nlme_3.1-161 +[57] compiler_4.2.2 </code></pre> +</div> +</div> + </div> + + <div class="col-md-3 hidden-xs hidden-sm" id="pkgdown-sidebar"> + + <nav id="toc" data-toggle="toc"><h2 data-toc-skip>Contents</h2> + </nav> +</div> + +</div> + + + + <footer><div class="copyright"> + <p></p> +<p>Developed by Johannes Ranke.</p> +</div> + +<div class="pkgdown"> + <p></p> +<p>Site built with <a href="https://pkgdown.r-lib.org/" class="external-link">pkgdown</a> 2.0.7.</p> +</div> + + </footer> +</div> + + + + + + + </body> +</html> diff --git a/docs/dev/articles/2022_wp_1.1_dmta_parent_files/figure-html/convergence-saem-dfop-const-1.png b/docs/dev/articles/2022_wp_1.1_dmta_parent_files/figure-html/convergence-saem-dfop-const-1.png Binary files differnew file mode 100644 index 00000000..4f87b956 --- /dev/null +++ b/docs/dev/articles/2022_wp_1.1_dmta_parent_files/figure-html/convergence-saem-dfop-const-1.png diff --git 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class="navbar navbar-default navbar-fixed-top" role="navigation"> <div class="container"> @@ -32,7 +34,7 @@ </button> <span class="navbar-brand"> <a class="navbar-link" href="../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.0.3.9000</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.2.2</span> </span> </div> @@ -42,7 +44,7 @@ <a href="../reference/index.html">Functions and data</a> </li> <li class="dropdown"> - <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" data-bs-toggle="dropdown" aria-expanded="false"> Articles <span class="caret"></span> @@ -58,19 +60,28 @@ <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> </li> <li> - <a href="../articles/web_only/FOCUS_Z.html">Example evaluation of FOCUS Example Dataset Z</a> + <a href="../articles/web_only/dimethenamid_2018.html">Example evaluations of dimethenamid data from 2018 with nonlinear mixed-effects models</a> + </li> + <li> + <a href="../articles/web_only/multistart.html">Short demo of the multistart method</a> </li> <li> <a href="../articles/web_only/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> </li> <li> + <a href="../articles/web_only/FOCUS_Z.html">Example evaluation of FOCUS Example Dataset Z</a> + </li> + <li> <a href="../articles/twa.html">Calculation of time weighted average concentrations with mkin</a> </li> <li> <a href="../articles/web_only/NAFTA_examples.html">Example evaluation of NAFTA SOP Attachment examples</a> </li> <li> - <a href="../articles/web_only/benchmarks.html">Some benchmark timings</a> + <a href="../articles/web_only/benchmarks.html">Benchmark timings for mkin</a> + </li> + <li> + <a href="../articles/web_only/saem_benchmarks.html">Benchmark timings for saem.mmkin</a> </li> </ul> </li> @@ -80,7 +91,7 @@ </ul> <ul class="nav navbar-nav navbar-right"> <li> - <a href="https://github.com/jranke/mkin/"> + <a href="https://github.com/jranke/mkin/" class="external-link"> <span class="fab fa-github fa-lg"></span> </a> @@ -95,15 +106,15 @@ - </header><script src="FOCUS_D_files/header-attrs-2.6/header-attrs.js"></script><script src="FOCUS_D_files/accessible-code-block-0.0.1/empty-anchor.js"></script><div class="row"> + </header><script src="FOCUS_D_files/accessible-code-block-0.0.1/empty-anchor.js"></script><div class="row"> <div class="col-md-9 contents"> <div class="page-header toc-ignore"> <h1 data-toc-skip>Example evaluation of FOCUS Example Dataset D</h1> - <h4 class="author">Johannes Ranke</h4> + <h4 data-toc-skip class="author">Johannes Ranke</h4> - <h4 class="date">Last change 31 January 2019 (rebuilt 2021-02-15)</h4> + <h4 data-toc-skip class="date">Last change 31 January 2019 (rebuilt 2022-11-24)</h4> - <small class="dont-index">Source: <a href="https://github.com/jranke/mkin/blob/master/vignettes/FOCUS_D.rmd"><code>vignettes/FOCUS_D.rmd</code></a></small> + <small class="dont-index">Source: <a href="https://github.com/jranke/mkin/blob/HEAD/vignettes/FOCUS_D.rmd" class="external-link"><code>vignettes/FOCUS_D.rmd</code></a></small> <div class="hidden name"><code>FOCUS_D.rmd</code></div> </div> @@ -112,207 +123,207 @@ <p>This is just a very simple vignette showing how to fit a degradation model for a parent compound with one transformation product using <code>mkin</code>. After loading the library we look at the data. We have observed concentrations in the column named <code>value</code> at the times specified in column <code>time</code> for the two observed variables named <code>parent</code> and <code>m1</code>.</p> <div class="sourceCode" id="cb1"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="kw"><a href="https://rdrr.io/r/base/library.html">library</a></span><span class="op">(</span><span class="va"><a href="https://pkgdown.jrwb.de/mkin/">mkin</a></span>, quietly <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span> -<span class="fu"><a href="https://rdrr.io/r/base/print.html">print</a></span><span class="op">(</span><span class="va">FOCUS_2006_D</span><span class="op">)</span></code></pre></div> -<pre><code>## name time value -## 1 parent 0 99.46 -## 2 parent 0 102.04 -## 3 parent 1 93.50 -## 4 parent 1 92.50 -## 5 parent 3 63.23 -## 6 parent 3 68.99 -## 7 parent 7 52.32 -## 8 parent 7 55.13 -## 9 parent 14 27.27 -## 10 parent 14 26.64 -## 11 parent 21 11.50 -## 12 parent 21 11.64 -## 13 parent 35 2.85 -## 14 parent 35 2.91 -## 15 parent 50 0.69 -## 16 parent 50 0.63 -## 17 parent 75 0.05 -## 18 parent 75 0.06 -## 19 parent 100 NA -## 20 parent 100 NA -## 21 parent 120 NA -## 22 parent 120 NA -## 23 m1 0 0.00 -## 24 m1 0 0.00 -## 25 m1 1 4.84 -## 26 m1 1 5.64 -## 27 m1 3 12.91 -## 28 m1 3 12.96 -## 29 m1 7 22.97 -## 30 m1 7 24.47 -## 31 m1 14 41.69 -## 32 m1 14 33.21 -## 33 m1 21 44.37 -## 34 m1 21 46.44 -## 35 m1 35 41.22 -## 36 m1 35 37.95 -## 37 m1 50 41.19 -## 38 m1 50 40.01 -## 39 m1 75 40.09 -## 40 m1 75 33.85 -## 41 m1 100 31.04 -## 42 m1 100 33.13 -## 43 m1 120 25.15 -## 44 m1 120 33.31</code></pre> +<code class="sourceCode R"><span><span class="kw"><a href="https://rdrr.io/r/base/library.html" class="external-link">library</a></span><span class="op">(</span><span class="va"><a href="https://pkgdown.jrwb.de/mkin/">mkin</a></span>, quietly <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span> +<span><span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span><span class="va">FOCUS_2006_D</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## name time value</span></span> +<span><span class="co">## 1 parent 0 99.46</span></span> +<span><span class="co">## 2 parent 0 102.04</span></span> +<span><span class="co">## 3 parent 1 93.50</span></span> +<span><span class="co">## 4 parent 1 92.50</span></span> +<span><span class="co">## 5 parent 3 63.23</span></span> +<span><span class="co">## 6 parent 3 68.99</span></span> +<span><span class="co">## 7 parent 7 52.32</span></span> +<span><span class="co">## 8 parent 7 55.13</span></span> +<span><span class="co">## 9 parent 14 27.27</span></span> +<span><span class="co">## 10 parent 14 26.64</span></span> +<span><span class="co">## 11 parent 21 11.50</span></span> +<span><span class="co">## 12 parent 21 11.64</span></span> +<span><span class="co">## 13 parent 35 2.85</span></span> +<span><span class="co">## 14 parent 35 2.91</span></span> +<span><span class="co">## 15 parent 50 0.69</span></span> +<span><span class="co">## 16 parent 50 0.63</span></span> +<span><span class="co">## 17 parent 75 0.05</span></span> +<span><span class="co">## 18 parent 75 0.06</span></span> +<span><span class="co">## 19 parent 100 NA</span></span> +<span><span class="co">## 20 parent 100 NA</span></span> +<span><span class="co">## 21 parent 120 NA</span></span> +<span><span class="co">## 22 parent 120 NA</span></span> +<span><span class="co">## 23 m1 0 0.00</span></span> +<span><span class="co">## 24 m1 0 0.00</span></span> +<span><span class="co">## 25 m1 1 4.84</span></span> +<span><span class="co">## 26 m1 1 5.64</span></span> +<span><span class="co">## 27 m1 3 12.91</span></span> +<span><span class="co">## 28 m1 3 12.96</span></span> +<span><span class="co">## 29 m1 7 22.97</span></span> +<span><span class="co">## 30 m1 7 24.47</span></span> +<span><span class="co">## 31 m1 14 41.69</span></span> +<span><span class="co">## 32 m1 14 33.21</span></span> +<span><span class="co">## 33 m1 21 44.37</span></span> +<span><span class="co">## 34 m1 21 46.44</span></span> +<span><span class="co">## 35 m1 35 41.22</span></span> +<span><span class="co">## 36 m1 35 37.95</span></span> +<span><span class="co">## 37 m1 50 41.19</span></span> +<span><span class="co">## 38 m1 50 40.01</span></span> +<span><span class="co">## 39 m1 75 40.09</span></span> +<span><span class="co">## 40 m1 75 33.85</span></span> +<span><span class="co">## 41 m1 100 31.04</span></span> +<span><span class="co">## 42 m1 100 33.13</span></span> +<span><span class="co">## 43 m1 120 25.15</span></span> +<span><span class="co">## 44 m1 120 33.31</span></span></code></pre> <p>Next we specify the degradation model: The parent compound degrades with simple first-order kinetics (SFO) to one metabolite named m1, which also degrades with SFO kinetics.</p> <p>The call to mkinmod returns a degradation model. The differential equations represented in R code can be found in the character vector <code>$diffs</code> of the <code>mkinmod</code> object. If a C compiler (gcc) is installed and functional, the differential equation model will be compiled from auto-generated C code.</p> <div class="sourceCode" id="cb3"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">SFO_SFO</span> <span class="op"><-</span> <span class="fu"><a href="../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span>parent <span class="op">=</span> <span class="fu"><a href="../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"m1"</span><span class="op">)</span>, m1 <span class="op">=</span> <span class="fu"><a href="../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span><span class="op">)</span></code></pre></div> -<pre><code>## Temporary DLL for differentials generated and loaded</code></pre> +<code class="sourceCode R"><span><span class="va">SFO_SFO</span> <span class="op"><-</span> <span class="fu"><a href="../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span>parent <span class="op">=</span> <span class="fu"><a href="../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"m1"</span><span class="op">)</span>, m1 <span class="op">=</span> <span class="fu"><a href="../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Temporary DLL for differentials generated and loaded</span></span></code></pre> <div class="sourceCode" id="cb5"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/r/base/print.html">print</a></span><span class="op">(</span><span class="va">SFO_SFO</span><span class="op">$</span><span class="va">diffs</span><span class="op">)</span></code></pre></div> -<pre><code>## parent -## "d_parent = - k_parent * parent" -## m1 -## "d_m1 = + f_parent_to_m1 * k_parent * parent - k_m1 * m1"</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span><span class="va">SFO_SFO</span><span class="op">$</span><span class="va">diffs</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## parent </span></span> +<span><span class="co">## "d_parent = - k_parent * parent" </span></span> +<span><span class="co">## m1 </span></span> +<span><span class="co">## "d_m1 = + f_parent_to_m1 * k_parent * parent - k_m1 * m1"</span></span></code></pre> <p>We do the fitting without progress report (<code>quiet = TRUE</code>).</p> <div class="sourceCode" id="cb7"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">fit</span> <span class="op"><-</span> <span class="fu"><a href="../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">SFO_SFO</span>, <span class="va">FOCUS_2006_D</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></code></pre></div> -<pre><code>## Warning in mkinfit(SFO_SFO, FOCUS_2006_D, quiet = TRUE): Observations with value -## of zero were removed from the data</code></pre> +<code class="sourceCode R"><span><span class="va">fit</span> <span class="op"><-</span> <span class="fu"><a href="../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">SFO_SFO</span>, <span class="va">FOCUS_2006_D</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Warning in mkinfit(SFO_SFO, FOCUS_2006_D, quiet = TRUE): Observations with value</span></span> +<span><span class="co">## of zero were removed from the data</span></span></code></pre> <p>A plot of the fit including a residual plot for both observed variables is obtained using the <code>plot_sep</code> method for <code>mkinfit</code> objects, which shows separate graphs for all compounds and their residuals.</p> <div class="sourceCode" id="cb9"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">fit</span>, lpos <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html">c</a></span><span class="op">(</span><span class="st">"topright"</span>, <span class="st">"bottomright"</span><span class="op">)</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">fit</span>, lpos <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"topright"</span>, <span class="st">"bottomright"</span><span class="op">)</span><span class="op">)</span></span></code></pre></div> <p><img src="FOCUS_D_files/figure-html/plot-1.png" width="768"></p> <p>Confidence intervals for the parameter estimates are obtained using the <code>mkinparplot</code> function.</p> <div class="sourceCode" id="cb10"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="../reference/mkinparplot.html">mkinparplot</a></span><span class="op">(</span><span class="va">fit</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="../reference/mkinparplot.html">mkinparplot</a></span><span class="op">(</span><span class="va">fit</span><span class="op">)</span></span></code></pre></div> <p><img src="FOCUS_D_files/figure-html/plot_2-1.png" width="768"></p> <p>A comprehensive report of the results is obtained using the <code>summary</code> method for <code>mkinfit</code> objects.</p> <div class="sourceCode" id="cb11"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/summary-methods.html">summary</a></span><span class="op">(</span><span class="va">fit</span><span class="op">)</span></code></pre></div> -<pre><code>## mkin version used for fitting: 1.0.3.9000 -## R version used for fitting: 4.0.3 -## Date of fit: Mon Feb 15 17:13:36 2021 -## Date of summary: Mon Feb 15 17:13:37 2021 -## -## Equations: -## d_parent/dt = - k_parent * parent -## d_m1/dt = + f_parent_to_m1 * k_parent * parent - k_m1 * m1 -## -## Model predictions using solution type analytical -## -## Fitted using 401 model solutions performed in 0.161 s -## -## Error model: Constant variance -## -## Error model algorithm: OLS -## -## Starting values for parameters to be optimised: -## value type -## parent_0 100.7500 state -## k_parent 0.1000 deparm -## k_m1 0.1001 deparm -## f_parent_to_m1 0.5000 deparm -## -## Starting values for the transformed parameters actually optimised: -## value lower upper -## parent_0 100.750000 -Inf Inf -## log_k_parent -2.302585 -Inf Inf -## log_k_m1 -2.301586 -Inf Inf -## f_parent_qlogis 0.000000 -Inf Inf -## -## Fixed parameter values: -## value type -## m1_0 0 state -## -## -## Warning(s): -## Observations with value of zero were removed from the data -## -## Results: -## -## AIC BIC logLik -## 204.4486 212.6365 -97.22429 -## -## Optimised, transformed parameters with symmetric confidence intervals: -## Estimate Std. Error Lower Upper -## parent_0 99.60000 1.57000 96.4000 102.8000 -## log_k_parent -2.31600 0.04087 -2.3990 -2.2330 -## log_k_m1 -5.24700 0.13320 -5.5180 -4.9770 -## f_parent_qlogis 0.05792 0.08926 -0.1237 0.2395 -## sigma 3.12600 0.35850 2.3960 3.8550 -## -## Parameter correlation: -## parent_0 log_k_parent log_k_m1 f_parent_qlogis sigma -## parent_0 1.000e+00 5.174e-01 -1.688e-01 -5.471e-01 -1.172e-06 -## log_k_parent 5.174e-01 1.000e+00 -3.263e-01 -5.426e-01 -8.483e-07 -## log_k_m1 -1.688e-01 -3.263e-01 1.000e+00 7.478e-01 8.205e-07 -## f_parent_qlogis -5.471e-01 -5.426e-01 7.478e-01 1.000e+00 1.305e-06 -## sigma -1.172e-06 -8.483e-07 8.205e-07 1.305e-06 1.000e+00 -## -## Backtransformed parameters: -## Confidence intervals for internally transformed parameters are asymmetric. -## t-test (unrealistically) based on the assumption of normal distribution -## for estimators of untransformed parameters. -## Estimate t value Pr(>t) Lower Upper -## parent_0 99.600000 63.430 2.298e-36 96.400000 1.028e+02 -## k_parent 0.098700 24.470 4.955e-23 0.090820 1.073e-01 -## k_m1 0.005261 7.510 6.165e-09 0.004012 6.898e-03 -## f_parent_to_m1 0.514500 23.070 3.104e-22 0.469100 5.596e-01 -## sigma 3.126000 8.718 2.235e-10 2.396000 3.855e+00 -## -## FOCUS Chi2 error levels in percent: -## err.min n.optim df -## All data 6.398 4 15 -## parent 6.459 2 7 -## m1 4.690 2 8 -## -## Resulting formation fractions: -## ff -## parent_m1 0.5145 -## parent_sink 0.4855 -## -## Estimated disappearance times: -## DT50 DT90 -## parent 7.023 23.33 -## m1 131.761 437.70 -## -## Data: -## time variable observed predicted residual -## 0 parent 99.46 99.59848 -1.385e-01 -## 0 parent 102.04 99.59848 2.442e+00 -## 1 parent 93.50 90.23787 3.262e+00 -## 1 parent 92.50 90.23787 2.262e+00 -## 3 parent 63.23 74.07319 -1.084e+01 -## 3 parent 68.99 74.07319 -5.083e+00 -## 7 parent 52.32 49.91207 2.408e+00 -## 7 parent 55.13 49.91207 5.218e+00 -## 14 parent 27.27 25.01258 2.257e+00 -## 14 parent 26.64 25.01258 1.627e+00 -## 21 parent 11.50 12.53462 -1.035e+00 -## 21 parent 11.64 12.53462 -8.946e-01 -## 35 parent 2.85 3.14787 -2.979e-01 -## 35 parent 2.91 3.14787 -2.379e-01 -## 50 parent 0.69 0.71624 -2.624e-02 -## 50 parent 0.63 0.71624 -8.624e-02 -## 75 parent 0.05 0.06074 -1.074e-02 -## 75 parent 0.06 0.06074 -7.382e-04 -## 1 m1 4.84 4.80296 3.704e-02 -## 1 m1 5.64 4.80296 8.370e-01 -## 3 m1 12.91 13.02400 -1.140e-01 -## 3 m1 12.96 13.02400 -6.400e-02 -## 7 m1 22.97 25.04476 -2.075e+00 -## 7 m1 24.47 25.04476 -5.748e-01 -## 14 m1 41.69 36.69003 5.000e+00 -## 14 m1 33.21 36.69003 -3.480e+00 -## 21 m1 44.37 41.65310 2.717e+00 -## 21 m1 46.44 41.65310 4.787e+00 -## 35 m1 41.22 43.31313 -2.093e+00 -## 35 m1 37.95 43.31313 -5.363e+00 -## 50 m1 41.19 41.21832 -2.832e-02 -## 50 m1 40.01 41.21832 -1.208e+00 -## 75 m1 40.09 36.44704 3.643e+00 -## 75 m1 33.85 36.44704 -2.597e+00 -## 100 m1 31.04 31.98162 -9.416e-01 -## 100 m1 33.13 31.98162 1.148e+00 -## 120 m1 25.15 28.78984 -3.640e+00 -## 120 m1 33.31 28.78984 4.520e+00</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/summary-methods.html" class="external-link">summary</a></span><span class="op">(</span><span class="va">fit</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## mkin version used for fitting: 1.2.2 </span></span> +<span><span class="co">## R version used for fitting: 4.2.2 </span></span> +<span><span class="co">## Date of fit: Thu Nov 24 08:12:04 2022 </span></span> +<span><span class="co">## Date of summary: Thu Nov 24 08:12:05 2022 </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Equations:</span></span> +<span><span class="co">## d_parent/dt = - k_parent * parent</span></span> +<span><span class="co">## d_m1/dt = + f_parent_to_m1 * k_parent * parent - k_m1 * m1</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Model predictions using solution type analytical </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Fitted using 401 model solutions performed in 0.152 s</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Error model: Constant variance </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Error model algorithm: OLS </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Starting values for parameters to be optimised:</span></span> +<span><span class="co">## value type</span></span> +<span><span class="co">## parent_0 100.7500 state</span></span> +<span><span class="co">## k_parent 0.1000 deparm</span></span> +<span><span class="co">## k_m1 0.1001 deparm</span></span> +<span><span class="co">## f_parent_to_m1 0.5000 deparm</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Starting values for the transformed parameters actually optimised:</span></span> +<span><span class="co">## value lower upper</span></span> +<span><span class="co">## parent_0 100.750000 -Inf Inf</span></span> +<span><span class="co">## log_k_parent -2.302585 -Inf Inf</span></span> +<span><span class="co">## log_k_m1 -2.301586 -Inf Inf</span></span> +<span><span class="co">## f_parent_qlogis 0.000000 -Inf Inf</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Fixed parameter values:</span></span> +<span><span class="co">## value type</span></span> +<span><span class="co">## m1_0 0 state</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Warning(s): </span></span> +<span><span class="co">## Observations with value of zero were removed from the data</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Results:</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## AIC BIC logLik</span></span> +<span><span class="co">## 204.4486 212.6365 -97.22429</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Optimised, transformed parameters with symmetric confidence intervals:</span></span> +<span><span class="co">## Estimate Std. Error Lower Upper</span></span> +<span><span class="co">## parent_0 99.60000 1.57000 96.4000 102.8000</span></span> +<span><span class="co">## log_k_parent -2.31600 0.04087 -2.3990 -2.2330</span></span> +<span><span class="co">## log_k_m1 -5.24700 0.13320 -5.5180 -4.9770</span></span> +<span><span class="co">## f_parent_qlogis 0.05792 0.08926 -0.1237 0.2395</span></span> +<span><span class="co">## sigma 3.12600 0.35850 2.3960 3.8550</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Parameter correlation:</span></span> +<span><span class="co">## parent_0 log_k_parent log_k_m1 f_parent_qlogis sigma</span></span> +<span><span class="co">## parent_0 1.000e+00 5.174e-01 -1.688e-01 -5.471e-01 -1.172e-06</span></span> +<span><span class="co">## log_k_parent 5.174e-01 1.000e+00 -3.263e-01 -5.426e-01 -8.483e-07</span></span> +<span><span class="co">## log_k_m1 -1.688e-01 -3.263e-01 1.000e+00 7.478e-01 8.205e-07</span></span> +<span><span class="co">## f_parent_qlogis -5.471e-01 -5.426e-01 7.478e-01 1.000e+00 1.305e-06</span></span> +<span><span class="co">## sigma -1.172e-06 -8.483e-07 8.205e-07 1.305e-06 1.000e+00</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Backtransformed parameters:</span></span> +<span><span class="co">## Confidence intervals for internally transformed parameters are asymmetric.</span></span> +<span><span class="co">## t-test (unrealistically) based on the assumption of normal distribution</span></span> +<span><span class="co">## for estimators of untransformed parameters.</span></span> +<span><span class="co">## Estimate t value Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 99.600000 63.430 2.298e-36 96.400000 1.028e+02</span></span> +<span><span class="co">## k_parent 0.098700 24.470 4.955e-23 0.090820 1.073e-01</span></span> +<span><span class="co">## k_m1 0.005261 7.510 6.165e-09 0.004012 6.898e-03</span></span> +<span><span class="co">## f_parent_to_m1 0.514500 23.070 3.104e-22 0.469100 5.596e-01</span></span> +<span><span class="co">## sigma 3.126000 8.718 2.235e-10 2.396000 3.855e+00</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## FOCUS Chi2 error levels in percent:</span></span> +<span><span class="co">## err.min n.optim df</span></span> +<span><span class="co">## All data 6.398 4 15</span></span> +<span><span class="co">## parent 6.459 2 7</span></span> +<span><span class="co">## m1 4.690 2 8</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Resulting formation fractions:</span></span> +<span><span class="co">## ff</span></span> +<span><span class="co">## parent_m1 0.5145</span></span> +<span><span class="co">## parent_sink 0.4855</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Estimated disappearance times:</span></span> +<span><span class="co">## DT50 DT90</span></span> +<span><span class="co">## parent 7.023 23.33</span></span> +<span><span class="co">## m1 131.761 437.70</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Data:</span></span> +<span><span class="co">## time variable observed predicted residual</span></span> +<span><span class="co">## 0 parent 99.46 99.59848 -1.385e-01</span></span> +<span><span class="co">## 0 parent 102.04 99.59848 2.442e+00</span></span> +<span><span class="co">## 1 parent 93.50 90.23787 3.262e+00</span></span> +<span><span class="co">## 1 parent 92.50 90.23787 2.262e+00</span></span> +<span><span class="co">## 3 parent 63.23 74.07319 -1.084e+01</span></span> +<span><span class="co">## 3 parent 68.99 74.07319 -5.083e+00</span></span> +<span><span class="co">## 7 parent 52.32 49.91207 2.408e+00</span></span> +<span><span class="co">## 7 parent 55.13 49.91207 5.218e+00</span></span> +<span><span class="co">## 14 parent 27.27 25.01258 2.257e+00</span></span> +<span><span class="co">## 14 parent 26.64 25.01258 1.627e+00</span></span> +<span><span class="co">## 21 parent 11.50 12.53462 -1.035e+00</span></span> +<span><span class="co">## 21 parent 11.64 12.53462 -8.946e-01</span></span> +<span><span class="co">## 35 parent 2.85 3.14787 -2.979e-01</span></span> +<span><span class="co">## 35 parent 2.91 3.14787 -2.379e-01</span></span> +<span><span class="co">## 50 parent 0.69 0.71624 -2.624e-02</span></span> +<span><span class="co">## 50 parent 0.63 0.71624 -8.624e-02</span></span> +<span><span class="co">## 75 parent 0.05 0.06074 -1.074e-02</span></span> +<span><span class="co">## 75 parent 0.06 0.06074 -7.382e-04</span></span> +<span><span class="co">## 1 m1 4.84 4.80296 3.704e-02</span></span> +<span><span class="co">## 1 m1 5.64 4.80296 8.370e-01</span></span> +<span><span class="co">## 3 m1 12.91 13.02400 -1.140e-01</span></span> +<span><span class="co">## 3 m1 12.96 13.02400 -6.400e-02</span></span> +<span><span class="co">## 7 m1 22.97 25.04476 -2.075e+00</span></span> +<span><span class="co">## 7 m1 24.47 25.04476 -5.748e-01</span></span> +<span><span class="co">## 14 m1 41.69 36.69003 5.000e+00</span></span> +<span><span class="co">## 14 m1 33.21 36.69003 -3.480e+00</span></span> +<span><span class="co">## 21 m1 44.37 41.65310 2.717e+00</span></span> +<span><span class="co">## 21 m1 46.44 41.65310 4.787e+00</span></span> +<span><span class="co">## 35 m1 41.22 43.31313 -2.093e+00</span></span> +<span><span class="co">## 35 m1 37.95 43.31313 -5.363e+00</span></span> +<span><span class="co">## 50 m1 41.19 41.21832 -2.832e-02</span></span> +<span><span class="co">## 50 m1 40.01 41.21832 -1.208e+00</span></span> +<span><span class="co">## 75 m1 40.09 36.44704 3.643e+00</span></span> +<span><span class="co">## 75 m1 33.85 36.44704 -2.597e+00</span></span> +<span><span class="co">## 100 m1 31.04 31.98162 -9.416e-01</span></span> +<span><span class="co">## 100 m1 33.13 31.98162 1.148e+00</span></span> +<span><span class="co">## 120 m1 25.15 28.78984 -3.640e+00</span></span> +<span><span class="co">## 120 m1 33.31 28.78984 4.520e+00</span></span></code></pre> </div> <div class="col-md-3 hidden-xs hidden-sm" id="pkgdown-sidebar"> @@ -324,11 +335,13 @@ <footer><div class="copyright"> - <p>Developed by Johannes Ranke.</p> + <p></p> +<p>Developed by Johannes Ranke.</p> </div> <div class="pkgdown"> - <p>Site built with <a href="https://pkgdown.r-lib.org/">pkgdown</a> 1.6.1.</p> + <p></p> +<p>Site built with <a href="https://pkgdown.r-lib.org/" class="external-link">pkgdown</a> 2.0.6.</p> </div> </footer> @@ -337,5 +350,7 @@ + + </body> </html> diff --git a/docs/dev/articles/FOCUS_D_files/figure-html/plot-1.png b/docs/dev/articles/FOCUS_D_files/figure-html/plot-1.png Binary files differindex abf26715..f0b51c1f 100644 --- a/docs/dev/articles/FOCUS_D_files/figure-html/plot-1.png +++ b/docs/dev/articles/FOCUS_D_files/figure-html/plot-1.png diff --git a/docs/dev/articles/FOCUS_D_files/figure-html/plot_2-1.png b/docs/dev/articles/FOCUS_D_files/figure-html/plot_2-1.png Binary files differindex f4937894..f6180470 100644 --- a/docs/dev/articles/FOCUS_D_files/figure-html/plot_2-1.png +++ b/docs/dev/articles/FOCUS_D_files/figure-html/plot_2-1.png diff --git a/docs/dev/articles/FOCUS_L.html b/docs/dev/articles/FOCUS_L.html index 43ed0f69..586a6a00 100644 --- a/docs/dev/articles/FOCUS_L.html +++ b/docs/dev/articles/FOCUS_L.html @@ -34,7 +34,7 @@ </button> <span class="navbar-brand"> <a class="navbar-link" href="../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.1.2</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.2.2</span> </span> </div> @@ -63,19 +63,25 @@ <a href="../articles/web_only/dimethenamid_2018.html">Example evaluations of dimethenamid data from 2018 with nonlinear mixed-effects models</a> </li> <li> - <a href="../articles/web_only/FOCUS_Z.html">Example evaluation of FOCUS Example Dataset Z</a> + <a href="../articles/web_only/multistart.html">Short demo of the multistart method</a> </li> <li> <a href="../articles/web_only/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> </li> <li> + <a href="../articles/web_only/FOCUS_Z.html">Example evaluation of FOCUS Example Dataset Z</a> + </li> + <li> <a href="../articles/twa.html">Calculation of time weighted average concentrations with mkin</a> </li> <li> <a href="../articles/web_only/NAFTA_examples.html">Example evaluation of NAFTA SOP Attachment examples</a> </li> <li> - <a href="../articles/web_only/benchmarks.html">Some benchmark timings</a> + <a href="../articles/web_only/benchmarks.html">Benchmark timings for mkin</a> + </li> + <li> + <a href="../articles/web_only/saem_benchmarks.html">Benchmark timings for saem.mmkin</a> </li> </ul> </li> @@ -106,7 +112,7 @@ <h1 data-toc-skip>Example evaluation of FOCUS Laboratory Data L1 to L3</h1> <h4 data-toc-skip class="author">Johannes Ranke</h4> - <h4 data-toc-skip class="date">Last change 18 May 2022 (rebuilt 2022-09-16)</h4> + <h4 data-toc-skip class="date">Last change 18 May 2022 (rebuilt 2022-11-24)</h4> <small class="dont-index">Source: <a href="https://github.com/jranke/mkin/blob/HEAD/vignettes/FOCUS_L.rmd" class="external-link"><code>vignettes/FOCUS_L.rmd</code></a></small> <div class="hidden name"><code>FOCUS_L.rmd</code></div> @@ -132,17 +138,17 @@ <div class="sourceCode" id="cb2"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="va">m.L1.SFO</span> <span class="op"><-</span> <span class="fu"><a href="../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="va">FOCUS_2006_L1_mkin</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span> <span><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/summary-methods.html" class="external-link">summary</a></span><span class="op">(</span><span class="va">m.L1.SFO</span><span class="op">)</span></span></code></pre></div> -<pre><code><span><span class="co">## mkin version used for fitting: 1.1.2 </span></span> -<span><span class="co">## R version used for fitting: 4.2.1 </span></span> -<span><span class="co">## Date of fit: Fri Sep 16 10:31:35 2022 </span></span> -<span><span class="co">## Date of summary: Fri Sep 16 10:31:35 2022 </span></span> +<pre><code><span><span class="co">## mkin version used for fitting: 1.2.2 </span></span> +<span><span class="co">## R version used for fitting: 4.2.2 </span></span> +<span><span class="co">## Date of fit: Thu Nov 24 08:12:09 2022 </span></span> +<span><span class="co">## Date of summary: Thu Nov 24 08:12:09 2022 </span></span> <span><span class="co">## </span></span> <span><span class="co">## Equations:</span></span> <span><span class="co">## d_parent/dt = - k_parent * parent</span></span> <span><span class="co">## </span></span> <span><span class="co">## Model predictions using solution type analytical </span></span> <span><span class="co">## </span></span> -<span><span class="co">## Fitted using 133 model solutions performed in 0.032 s</span></span> +<span><span class="co">## Fitted using 133 model solutions performed in 0.033 s</span></span> <span><span class="co">## </span></span> <span><span class="co">## Error model: Constant variance </span></span> <span><span class="co">## </span></span> @@ -238,17 +244,17 @@ <pre><code><span><span class="co">## Warning in sqrt(1/diag(V)): NaNs produced</span></span></code></pre> <pre><code><span><span class="co">## Warning in cov2cor(ans$covar): diag(.) had 0 or NA entries; non-finite result is</span></span> <span><span class="co">## doubtful</span></span></code></pre> -<pre><code><span><span class="co">## mkin version used for fitting: 1.1.2 </span></span> -<span><span class="co">## R version used for fitting: 4.2.1 </span></span> -<span><span class="co">## Date of fit: Fri Sep 16 10:31:36 2022 </span></span> -<span><span class="co">## Date of summary: Fri Sep 16 10:31:36 2022 </span></span> +<pre><code><span><span class="co">## mkin version used for fitting: 1.2.2 </span></span> +<span><span class="co">## R version used for fitting: 4.2.2 </span></span> +<span><span class="co">## Date of fit: Thu Nov 24 08:12:09 2022 </span></span> +<span><span class="co">## Date of summary: Thu Nov 24 08:12:09 2022 </span></span> <span><span class="co">## </span></span> <span><span class="co">## Equations:</span></span> <span><span class="co">## d_parent/dt = - (alpha/beta) * 1/((time/beta) + 1) * parent</span></span> <span><span class="co">## </span></span> <span><span class="co">## Model predictions using solution type analytical </span></span> <span><span class="co">## </span></span> -<span><span class="co">## Fitted using 369 model solutions performed in 0.081 s</span></span> +<span><span class="co">## Fitted using 369 model solutions performed in 0.091 s</span></span> <span><span class="co">## </span></span> <span><span class="co">## Error model: Constant variance </span></span> <span><span class="co">## </span></span> @@ -350,17 +356,17 @@ <p><img src="FOCUS_L_files/figure-html/unnamed-chunk-9-1.png" width="672"></p> <div class="sourceCode" id="cb17"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/summary-methods.html" class="external-link">summary</a></span><span class="op">(</span><span class="va">m.L2.FOMC</span>, data <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span></span></code></pre></div> -<pre><code><span><span class="co">## mkin version used for fitting: 1.1.2 </span></span> -<span><span class="co">## R version used for fitting: 4.2.1 </span></span> -<span><span class="co">## Date of fit: Fri Sep 16 10:31:36 2022 </span></span> -<span><span class="co">## Date of summary: Fri Sep 16 10:31:36 2022 </span></span> +<pre><code><span><span class="co">## mkin version used for fitting: 1.2.2 </span></span> +<span><span class="co">## R version used for fitting: 4.2.2 </span></span> +<span><span class="co">## Date of fit: Thu Nov 24 08:12:10 2022 </span></span> +<span><span class="co">## Date of summary: Thu Nov 24 08:12:10 2022 </span></span> <span><span class="co">## </span></span> <span><span class="co">## Equations:</span></span> <span><span class="co">## d_parent/dt = - (alpha/beta) * 1/((time/beta) + 1) * parent</span></span> <span><span class="co">## </span></span> <span><span class="co">## Model predictions using solution type analytical </span></span> <span><span class="co">## </span></span> -<span><span class="co">## Fitted using 239 model solutions performed in 0.049 s</span></span> +<span><span class="co">## Fitted using 239 model solutions performed in 0.048 s</span></span> <span><span class="co">## </span></span> <span><span class="co">## Error model: Constant variance </span></span> <span><span class="co">## </span></span> @@ -431,10 +437,10 @@ <p><img src="FOCUS_L_files/figure-html/unnamed-chunk-10-1.png" width="672"></p> <div class="sourceCode" id="cb20"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/summary-methods.html" class="external-link">summary</a></span><span class="op">(</span><span class="va">m.L2.DFOP</span>, data <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span></span></code></pre></div> -<pre><code><span><span class="co">## mkin version used for fitting: 1.1.2 </span></span> -<span><span class="co">## R version used for fitting: 4.2.1 </span></span> -<span><span class="co">## Date of fit: Fri Sep 16 10:31:37 2022 </span></span> -<span><span class="co">## Date of summary: Fri Sep 16 10:31:37 2022 </span></span> +<pre><code><span><span class="co">## mkin version used for fitting: 1.2.2 </span></span> +<span><span class="co">## R version used for fitting: 4.2.2 </span></span> +<span><span class="co">## Date of fit: Thu Nov 24 08:12:10 2022 </span></span> +<span><span class="co">## Date of summary: Thu Nov 24 08:12:10 2022 </span></span> <span><span class="co">## </span></span> <span><span class="co">## Equations:</span></span> <span><span class="co">## d_parent/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 *</span></span> @@ -443,7 +449,7 @@ <span><span class="co">## </span></span> <span><span class="co">## Model predictions using solution type analytical </span></span> <span><span class="co">## </span></span> -<span><span class="co">## Fitted using 581 model solutions performed in 0.132 s</span></span> +<span><span class="co">## Fitted using 581 model solutions performed in 0.13 s</span></span> <span><span class="co">## </span></span> <span><span class="co">## Error model: Constant variance </span></span> <span><span class="co">## </span></span> @@ -537,10 +543,10 @@ <p>We can extract the summary and plot for <em>e.g.</em> the DFOP fit, using square brackets for indexing which will result in the use of the summary and plot functions working on mkinfit objects.</p> <div class="sourceCode" id="cb24"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/summary-methods.html" class="external-link">summary</a></span><span class="op">(</span><span class="va">mm.L3</span><span class="op">[[</span><span class="st">"DFOP"</span>, <span class="fl">1</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> -<pre><code><span><span class="co">## mkin version used for fitting: 1.1.2 </span></span> -<span><span class="co">## R version used for fitting: 4.2.1 </span></span> -<span><span class="co">## Date of fit: Fri Sep 16 10:31:37 2022 </span></span> -<span><span class="co">## Date of summary: Fri Sep 16 10:31:38 2022 </span></span> +<pre><code><span><span class="co">## mkin version used for fitting: 1.2.2 </span></span> +<span><span class="co">## R version used for fitting: 4.2.2 </span></span> +<span><span class="co">## Date of fit: Thu Nov 24 08:12:11 2022 </span></span> +<span><span class="co">## Date of summary: Thu Nov 24 08:12:11 2022 </span></span> <span><span class="co">## </span></span> <span><span class="co">## Equations:</span></span> <span><span class="co">## d_parent/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 *</span></span> @@ -549,7 +555,7 @@ <span><span class="co">## </span></span> <span><span class="co">## Model predictions using solution type analytical </span></span> <span><span class="co">## </span></span> -<span><span class="co">## Fitted using 376 model solutions performed in 0.079 s</span></span> +<span><span class="co">## Fitted using 376 model solutions performed in 0.078 s</span></span> <span><span class="co">## </span></span> <span><span class="co">## Error model: Constant variance </span></span> <span><span class="co">## </span></span> @@ -650,17 +656,17 @@ <p>The <span class="math inline">\(\chi^2\)</span> error level of 3.3% as well as the plot suggest that the SFO model fits very well. The error level at which the <span class="math inline">\(\chi^2\)</span> test passes is slightly lower for the FOMC model. However, the difference appears negligible.</p> <div class="sourceCode" id="cb29"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/summary-methods.html" class="external-link">summary</a></span><span class="op">(</span><span class="va">mm.L4</span><span class="op">[[</span><span class="st">"SFO"</span>, <span class="fl">1</span><span class="op">]</span><span class="op">]</span>, data <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span></span></code></pre></div> -<pre><code><span><span class="co">## mkin version used for fitting: 1.1.2 </span></span> -<span><span class="co">## R version used for fitting: 4.2.1 </span></span> -<span><span class="co">## Date of fit: Fri Sep 16 10:31:38 2022 </span></span> -<span><span class="co">## Date of summary: Fri Sep 16 10:31:38 2022 </span></span> +<pre><code><span><span class="co">## mkin version used for fitting: 1.2.2 </span></span> +<span><span class="co">## R version used for fitting: 4.2.2 </span></span> +<span><span class="co">## Date of fit: Thu Nov 24 08:12:12 2022 </span></span> +<span><span class="co">## Date of summary: Thu Nov 24 08:12:12 2022 </span></span> <span><span class="co">## </span></span> <span><span class="co">## Equations:</span></span> <span><span class="co">## d_parent/dt = - k_parent * parent</span></span> <span><span class="co">## </span></span> <span><span class="co">## Model predictions using solution type analytical </span></span> <span><span class="co">## </span></span> -<span><span class="co">## Fitted using 142 model solutions performed in 0.03 s</span></span> +<span><span class="co">## Fitted using 142 model solutions performed in 0.029 s</span></span> <span><span class="co">## </span></span> <span><span class="co">## Error model: Constant variance </span></span> <span><span class="co">## </span></span> @@ -715,17 +721,17 @@ <span><span class="co">## parent 106 352</span></span></code></pre> <div class="sourceCode" id="cb31"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/summary-methods.html" class="external-link">summary</a></span><span class="op">(</span><span class="va">mm.L4</span><span class="op">[[</span><span class="st">"FOMC"</span>, <span class="fl">1</span><span class="op">]</span><span class="op">]</span>, data <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span></span></code></pre></div> -<pre><code><span><span class="co">## mkin version used for fitting: 1.1.2 </span></span> -<span><span class="co">## R version used for fitting: 4.2.1 </span></span> -<span><span class="co">## Date of fit: Fri Sep 16 10:31:38 2022 </span></span> -<span><span class="co">## Date of summary: Fri Sep 16 10:31:38 2022 </span></span> +<pre><code><span><span class="co">## mkin version used for fitting: 1.2.2 </span></span> +<span><span class="co">## R version used for fitting: 4.2.2 </span></span> +<span><span class="co">## Date of fit: Thu Nov 24 08:12:12 2022 </span></span> +<span><span class="co">## Date of summary: Thu Nov 24 08:12:12 2022 </span></span> <span><span class="co">## </span></span> <span><span class="co">## Equations:</span></span> <span><span class="co">## d_parent/dt = - (alpha/beta) * 1/((time/beta) + 1) * parent</span></span> <span><span class="co">## </span></span> <span><span class="co">## Model predictions using solution type analytical </span></span> <span><span class="co">## </span></span> -<span><span class="co">## Fitted using 224 model solutions performed in 0.045 s</span></span> +<span><span class="co">## Fitted using 224 model solutions performed in 0.044 s</span></span> <span><span class="co">## </span></span> <span><span class="co">## Error model: Constant variance </span></span> <span><span class="co">## </span></span> diff --git a/docs/dev/articles/index.html b/docs/dev/articles/index.html index 395b5f7c..b9571a60 100644 --- a/docs/dev/articles/index.html +++ b/docs/dev/articles/index.html @@ -17,13 +17,13 @@ </button> <span class="navbar-brand"> <a class="navbar-link" href="../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.2.0</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.2.2</span> </span> </div> <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"><li> - <a href="../reference/index.html">Functions and data</a> + <a href="../reference/index.html">Reference</a> </li> <li class="dropdown"> <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" data-bs-toggle="dropdown" aria-expanded="false"> @@ -34,6 +34,8 @@ <ul class="dropdown-menu" role="menu"><li> <a href="../articles/mkin.html">Introduction to mkin</a> </li> + <li class="divider"> + <li class="dropdown-header">Example evaluations with (generalised) nonlinear least squares</li> <li> <a href="../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> </li> @@ -41,22 +43,29 @@ <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> </li> <li> - <a href="../articles/web_only/dimethenamid_2018.html">Example evaluations of dimethenamid data from 2018 with nonlinear mixed-effects models</a> + <a href="../articles/web_only/FOCUS_Z.html">Example evaluation of FOCUS Example Dataset Z</a> </li> + <li class="divider"> + <li class="dropdown-header">Example evaluations with hierarchical models (nonlinear mixed-effects models)</li> <li> - <a href="../articles/web_only/multistart.html">Short demo of the multistart method</a> + <a href="../articles/prebuilt/2022_dmta_parent.html">Testing hierarchical parent degradation kinetics with residue data on dimethenamid and dimethenamid-P</a> </li> <li> - <a href="../articles/web_only/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + <a href="../articles/prebuilt/2022_dmta_pathway.html">Testing hierarchical pathway kinetics with residue data on dimethenamid and dimethenamid-P</a> </li> <li> - <a href="../articles/web_only/FOCUS_Z.html">Example evaluation of FOCUS Example Dataset Z</a> + <a href="../articles/prebuilt/2022_cyan_pathway.html">Testing hierarchical pathway kinetics with residue data on cyantraniliprole</a> </li> <li> - <a href="../articles/twa.html">Calculation of time weighted average concentrations with mkin</a> + <a href="../articles/web_only/dimethenamid_2018.html">Comparison of saemix and nlme evaluations of dimethenamid data from 2018</a> </li> <li> - <a href="../articles/web_only/NAFTA_examples.html">Example evaluation of NAFTA SOP Attachment examples</a> + <a href="../articles/web_only/multistart.html">Short demo of the multistart method</a> + </li> + <li class="divider"> + <li class="dropdown-header">Performance</li> + <li> + <a href="../articles/web_only/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> </li> <li> <a href="../articles/web_only/benchmarks.html">Benchmark timings for mkin</a> @@ -64,6 +73,14 @@ <li> <a href="../articles/web_only/saem_benchmarks.html">Benchmark timings for saem.mmkin</a> </li> + <li class="divider"> + <li class="dropdown-header">Miscellaneous</li> + <li> + <a href="../articles/twa.html">Calculation of time weighted average concentrations with mkin</a> + </li> + <li> + <a href="../articles/web_only/NAFTA_examples.html">Example evaluation of NAFTA SOP Attachment examples</a> + </li> </ul></li> <li> <a href="../news/index.html">News</a> @@ -96,6 +113,12 @@ <dd> </dd><dt><a href="mkin.html">Introduction to mkin</a></dt> <dd> + </dd><dt><a href="prebuilt/2022_cyan_pathway.html">Testing hierarchical pathway kinetics with residue data on cyantraniliprole</a></dt> + <dd> + </dd><dt><a href="prebuilt/2022_dmta_parent.html">Testing hierarchical parent degradation kinetics with residue data on dimethenamid and dimethenamid-P</a></dt> + <dd> + </dd><dt><a href="prebuilt/2022_dmta_pathway.html">Testing hierarchical pathway kinetics with residue data on dimethenamid and dimethenamid-P</a></dt> + <dd> </dd><dt><a href="twa.html">Calculation of time weighted average concentrations with mkin</a></dt> <dd> </dd><dt><a href="web_only/FOCUS_Z.html">Example evaluation of FOCUS dataset Z</a></dt> @@ -122,7 +145,7 @@ </div> <div class="pkgdown"> - <p></p><p>Site built with <a href="https://pkgdown.r-lib.org/" class="external-link">pkgdown</a> 2.0.6.</p> + <p></p><p>Site built with <a href="https://pkgdown.r-lib.org/" class="external-link">pkgdown</a> 2.0.7.</p> </div> </footer></div> diff --git a/docs/dev/articles/mkin.html b/docs/dev/articles/mkin.html index 6bfb63bc..df4df718 100644 --- a/docs/dev/articles/mkin.html +++ b/docs/dev/articles/mkin.html @@ -34,7 +34,7 @@ </button> <span class="navbar-brand"> <a class="navbar-link" href="../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.1.0</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.2.2</span> </span> </div> @@ -44,7 +44,7 @@ <a href="../reference/index.html">Functions and data</a> </li> <li class="dropdown"> - <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" data-bs-toggle="dropdown" aria-expanded="false"> Articles <span class="caret"></span> @@ -60,19 +60,28 @@ <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> </li> <li> - <a href="../articles/web_only/FOCUS_Z.html">Example evaluation of FOCUS Example Dataset Z</a> + <a href="../articles/web_only/dimethenamid_2018.html">Example evaluations of dimethenamid data from 2018 with nonlinear mixed-effects models</a> + </li> + <li> + <a href="../articles/web_only/multistart.html">Short demo of the multistart method</a> </li> <li> <a href="../articles/web_only/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> </li> <li> + <a href="../articles/web_only/FOCUS_Z.html">Example evaluation of FOCUS Example Dataset Z</a> + </li> + <li> <a href="../articles/twa.html">Calculation of time weighted average concentrations with mkin</a> </li> <li> <a href="../articles/web_only/NAFTA_examples.html">Example evaluation of NAFTA SOP Attachment examples</a> </li> <li> - <a href="../articles/web_only/benchmarks.html">Some benchmark timings</a> + <a href="../articles/web_only/benchmarks.html">Benchmark timings for mkin</a> + </li> + <li> + <a href="../articles/web_only/saem_benchmarks.html">Benchmark timings for saem.mmkin</a> </li> </ul> </li> @@ -103,7 +112,7 @@ <h1 data-toc-skip>Introduction to mkin</h1> <h4 data-toc-skip class="author">Johannes Ranke</h4> - <h4 data-toc-skip class="date">Last change 15 February 2021 (rebuilt 2022-02-28)</h4> + <h4 data-toc-skip class="date">Last change 15 February 2021 (rebuilt 2022-11-24)</h4> <small class="dont-index">Source: <a href="https://github.com/jranke/mkin/blob/HEAD/vignettes/mkin.rmd" class="external-link"><code>vignettes/mkin.rmd</code></a></small> <div class="hidden name"><code>mkin.rmd</code></div> @@ -118,34 +127,34 @@ </h2> <p>In the regulatory evaluation of chemical substances like plant protection products (pesticides), biocides and other chemicals, degradation data play an important role. For the evaluation of pesticide degradation experiments, detailed guidance has been developed, based on nonlinear optimisation. The <code>R</code> add-on package <code>mkin</code> implements fitting some of the models recommended in this guidance from within R and calculates some statistical measures for data series within one or more compartments, for parent and metabolites.</p> <div class="sourceCode" id="cb1"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="kw"><a href="https://rdrr.io/r/base/library.html" class="external-link">library</a></span><span class="op">(</span><span class="st"><a href="https://pkgdown.jrwb.de/mkin/">"mkin"</a></span>, quietly <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span> -<span class="co"># Define the kinetic model</span> -<span class="va">m_SFO_SFO_SFO</span> <span class="op"><-</span> <span class="fu"><a href="../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span>parent <span class="op">=</span> <span class="fu"><a href="../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"M1"</span><span class="op">)</span>, - M1 <span class="op">=</span> <span class="fu"><a href="../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"M2"</span><span class="op">)</span>, - M2 <span class="op">=</span> <span class="fu"><a href="../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>, - use_of_ff <span class="op">=</span> <span class="st">"max"</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span> - - -<span class="co"># Produce model predictions using some arbitrary parameters</span> -<span class="va">sampling_times</span> <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="fl">0</span>, <span class="fl">1</span>, <span class="fl">3</span>, <span class="fl">7</span>, <span class="fl">14</span>, <span class="fl">28</span>, <span class="fl">60</span>, <span class="fl">90</span>, <span class="fl">120</span><span class="op">)</span> -<span class="va">d_SFO_SFO_SFO</span> <span class="op"><-</span> <span class="fu"><a href="../reference/mkinpredict.html">mkinpredict</a></span><span class="op">(</span><span class="va">m_SFO_SFO_SFO</span>, - <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span>k_parent <span class="op">=</span> <span class="fl">0.03</span>, - f_parent_to_M1 <span class="op">=</span> <span class="fl">0.5</span>, k_M1 <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/Log.html" class="external-link">log</a></span><span class="op">(</span><span class="fl">2</span><span class="op">)</span><span class="op">/</span><span class="fl">100</span>, - f_M1_to_M2 <span class="op">=</span> <span class="fl">0.9</span>, k_M2 <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/Log.html" class="external-link">log</a></span><span class="op">(</span><span class="fl">2</span><span class="op">)</span><span class="op">/</span><span class="fl">50</span><span class="op">)</span>, - <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span>parent <span class="op">=</span> <span class="fl">100</span>, M1 <span class="op">=</span> <span class="fl">0</span>, M2 <span class="op">=</span> <span class="fl">0</span><span class="op">)</span>, - <span class="va">sampling_times</span><span class="op">)</span> - -<span class="co"># Generate a dataset by adding normally distributed errors with</span> -<span class="co"># standard deviation 3, for two replicates at each sampling time</span> -<span class="va">d_SFO_SFO_SFO_err</span> <span class="op"><-</span> <span class="fu"><a href="../reference/add_err.html">add_err</a></span><span class="op">(</span><span class="va">d_SFO_SFO_SFO</span>, reps <span class="op">=</span> <span class="fl">2</span>, - sdfunc <span class="op">=</span> <span class="kw">function</span><span class="op">(</span><span class="va">x</span><span class="op">)</span> <span class="fl">3</span>, - n <span class="op">=</span> <span class="fl">1</span>, seed <span class="op">=</span> <span class="fl">123456789</span> <span class="op">)</span> - -<span class="co"># Fit the model to the dataset</span> -<span class="va">f_SFO_SFO_SFO</span> <span class="op"><-</span> <span class="fu"><a href="../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">m_SFO_SFO_SFO</span>, <span class="va">d_SFO_SFO_SFO_err</span><span class="op">[[</span><span class="fl">1</span><span class="op">]</span><span class="op">]</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span> - -<span class="co"># Plot the results separately for parent and metabolites</span> -<span class="fu"><a href="../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">f_SFO_SFO_SFO</span>, lpos <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"topright"</span>, <span class="st">"bottomright"</span>, <span class="st">"bottomright"</span><span class="op">)</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="kw"><a href="https://rdrr.io/r/base/library.html" class="external-link">library</a></span><span class="op">(</span><span class="st"><a href="https://pkgdown.jrwb.de/mkin/">"mkin"</a></span>, quietly <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span> +<span><span class="co"># Define the kinetic model</span></span> +<span><span class="va">m_SFO_SFO_SFO</span> <span class="op"><-</span> <span class="fu"><a href="../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span>parent <span class="op">=</span> <span class="fu"><a href="../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"M1"</span><span class="op">)</span>,</span> +<span> M1 <span class="op">=</span> <span class="fu"><a href="../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"M2"</span><span class="op">)</span>,</span> +<span> M2 <span class="op">=</span> <span class="fu"><a href="../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>,</span> +<span> use_of_ff <span class="op">=</span> <span class="st">"max"</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span> +<span></span> +<span></span> +<span><span class="co"># Produce model predictions using some arbitrary parameters</span></span> +<span><span class="va">sampling_times</span> <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="fl">0</span>, <span class="fl">1</span>, <span class="fl">3</span>, <span class="fl">7</span>, <span class="fl">14</span>, <span class="fl">28</span>, <span class="fl">60</span>, <span class="fl">90</span>, <span class="fl">120</span><span class="op">)</span></span> +<span><span class="va">d_SFO_SFO_SFO</span> <span class="op"><-</span> <span class="fu"><a href="../reference/mkinpredict.html">mkinpredict</a></span><span class="op">(</span><span class="va">m_SFO_SFO_SFO</span>,</span> +<span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span>k_parent <span class="op">=</span> <span class="fl">0.03</span>,</span> +<span> f_parent_to_M1 <span class="op">=</span> <span class="fl">0.5</span>, k_M1 <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/Log.html" class="external-link">log</a></span><span class="op">(</span><span class="fl">2</span><span class="op">)</span><span class="op">/</span><span class="fl">100</span>,</span> +<span> f_M1_to_M2 <span class="op">=</span> <span class="fl">0.9</span>, k_M2 <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/Log.html" class="external-link">log</a></span><span class="op">(</span><span class="fl">2</span><span class="op">)</span><span class="op">/</span><span class="fl">50</span><span class="op">)</span>,</span> +<span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span>parent <span class="op">=</span> <span class="fl">100</span>, M1 <span class="op">=</span> <span class="fl">0</span>, M2 <span class="op">=</span> <span class="fl">0</span><span class="op">)</span>,</span> +<span> <span class="va">sampling_times</span><span class="op">)</span></span> +<span></span> +<span><span class="co"># Generate a dataset by adding normally distributed errors with</span></span> +<span><span class="co"># standard deviation 3, for two replicates at each sampling time</span></span> +<span><span class="va">d_SFO_SFO_SFO_err</span> <span class="op"><-</span> <span class="fu"><a href="../reference/add_err.html">add_err</a></span><span class="op">(</span><span class="va">d_SFO_SFO_SFO</span>, reps <span class="op">=</span> <span class="fl">2</span>,</span> +<span> sdfunc <span class="op">=</span> <span class="kw">function</span><span class="op">(</span><span class="va">x</span><span class="op">)</span> <span class="fl">3</span>,</span> +<span> n <span class="op">=</span> <span class="fl">1</span>, seed <span class="op">=</span> <span class="fl">123456789</span> <span class="op">)</span></span> +<span></span> +<span><span class="co"># Fit the model to the dataset</span></span> +<span><span class="va">f_SFO_SFO_SFO</span> <span class="op"><-</span> <span class="fu"><a href="../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">m_SFO_SFO_SFO</span>, <span class="va">d_SFO_SFO_SFO_err</span><span class="op">[[</span><span class="fl">1</span><span class="op">]</span><span class="op">]</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span> +<span></span> +<span><span class="co"># Plot the results separately for parent and metabolites</span></span> +<span><span class="fu"><a href="../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">f_SFO_SFO_SFO</span>, lpos <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"topright"</span>, <span class="st">"bottomright"</span>, <span class="st">"bottomright"</span><span class="op">)</span><span class="op">)</span></span></code></pre></div> <p><img src="mkin_files/figure-html/unnamed-chunk-2-1.png" width="768"></p> </div> <div class="section level2"> @@ -224,10 +233,10 @@ <p>Ranke, J. 2021. <em>‘mkin‘: Kinetic Evaluation of Chemical Degradation Data</em>. <a href="https://CRAN.R-project.org/package=mkin" class="external-link">https://CRAN.R-project.org/package=mkin</a>.</p> </div> <div id="ref-ranke2012"> -<p>Ranke, J., and R. Lehmann. 2012. “Parameter Reliability in Kinetic Evaluation of Environmental Metabolism Data - Assessment and the Influence of Model Specification.” In <em>SETAC World 20-24 May</em>. Berlin.</p> +<p>Ranke, J., and R. Lehmann. 2012. “Parameter Reliability in Kinetic Evaluation of Environmental Metabolism Data - Assessment and the Influence of Model Specification.” In <em>SETAC World 20-24 May</em>. Berlin. <a href="https://jrwb.de/posters/Poster_SETAC_2012_Kinetic_parameter_uncertainty_model_parameterization_Lehmann_Ranke.pdf" class="external-link">https://jrwb.de/posters/Poster_SETAC_2012_Kinetic_parameter_uncertainty_model_parameterization_Lehmann_Ranke.pdf</a>.</p> </div> <div id="ref-ranke2015"> -<p>———. 2015. “To T-Test or Not to T-Test, That Is the Question.” In <em>XV Symposium on Pesticide Chemistry 2-4 September 2015</em>. Piacenza. <a href="http://chem.uft.uni-bremen.de/ranke/posters/piacenza_2015.pdf" class="external-link">http://chem.uft.uni-bremen.de/ranke/posters/piacenza_2015.pdf</a>.</p> +<p>———. 2015. “To T-Test or Not to T-Test, That Is the Question.” In <em>XV Symposium on Pesticide Chemistry 2-4 September 2015</em>. Piacenza. <a href="https://jrwb.de/posters/piacenza_2015.pdf" class="external-link">https://jrwb.de/posters/piacenza_2015.pdf</a>.</p> </div> <div id="ref-ranke2019"> <p>Ranke, Johannes, and Stefan Meinecke. 2019. “Error Models for the Kinetic Evaluation of Chemical Degradation Data.” <em>Environments</em> 6 (12). <a href="https://doi.org/10.3390/environments6120124" class="external-link">https://doi.org/10.3390/environments6120124</a>.</p> @@ -262,7 +271,7 @@ <div class="pkgdown"> <p></p> -<p>Site built with <a href="https://pkgdown.r-lib.org/" class="external-link">pkgdown</a> 2.0.2.</p> +<p>Site built with <a href="https://pkgdown.r-lib.org/" class="external-link">pkgdown</a> 2.0.6.</p> </div> </footer> diff --git a/docs/dev/articles/prebuilt/2022_cyan_pathway.html b/docs/dev/articles/prebuilt/2022_cyan_pathway.html new file mode 100644 index 00000000..87d4ca4a --- /dev/null +++ b/docs/dev/articles/prebuilt/2022_cyan_pathway.html @@ -0,0 +1,5623 @@ +<!DOCTYPE html> +<!-- Generated 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toc-ignore"> + <h1 data-toc-skip>Testing hierarchical pathway kinetics with +residue data on cyantraniliprole</h1> + <h4 data-toc-skip class="author">Johannes +Ranke</h4> + + <h4 data-toc-skip class="date">Last change on 6 January +2023, last compiled on 28 Januar 2023</h4> + + <small class="dont-index">Source: <a href="https://github.com/jranke/mkin/blob/HEAD/vignettes/prebuilt/2022_cyan_pathway.rmd" class="external-link"><code>vignettes/prebuilt/2022_cyan_pathway.rmd</code></a></small> + <div class="hidden name"><code>2022_cyan_pathway.rmd</code></div> + + </div> + + + +<div class="section level2"> +<h2 id="introduction">Introduction<a class="anchor" aria-label="anchor" href="#introduction"></a> +</h2> +<p>The purpose of this document is to test demonstrate how nonlinear +hierarchical models (NLHM) based on the parent degradation models SFO, +FOMC, DFOP and HS, with serial formation of two or more metabolites can +be fitted with the mkin package.</p> +<p>It was assembled in the course of work package 1.2 of Project Number +173340 (Application of nonlinear hierarchical models to the kinetic +evaluation of chemical degradation data) of the German Environment +Agency carried out in 2022 and 2023.</p> +<p>The mkin package is used in version 1.2.2 which is currently under +development. The newly introduced functionality that is used here is a +simplification of excluding random effects for a set of fits based on a +related set of fits with a reduced model, and the documentation of the +starting parameters of the fit, so that all starting parameters of +<code>saem</code> fits are now listed in the summary. The +<code>saemix</code> package is used as a backend for fitting the NLHM, +but is also loaded to make the convergence plot function available.</p> +<p>This document is processed with the <code>knitr</code> package, which +also provides the <code>kable</code> function that is used to improve +the display of tabular data in R markdown documents. For parallel +processing, the <code>parallel</code> package is used.</p> +<div class="sourceCode" id="cb1"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="kw"><a href="https://rdrr.io/r/base/library.html" class="external-link">library</a></span><span class="op">(</span><span class="va"><a href="https://pkgdown.jrwb.de/mkin/">mkin</a></span><span class="op">)</span></span> +<span><span class="kw"><a href="https://rdrr.io/r/base/library.html" class="external-link">library</a></span><span class="op">(</span><span class="va"><a href="https://yihui.org/knitr/" class="external-link">knitr</a></span><span class="op">)</span></span> +<span><span class="kw"><a href="https://rdrr.io/r/base/library.html" class="external-link">library</a></span><span class="op">(</span><span class="va">saemix</span><span class="op">)</span></span> +<span><span class="kw"><a href="https://rdrr.io/r/base/library.html" class="external-link">library</a></span><span class="op">(</span><span class="va">parallel</span><span class="op">)</span></span> +<span><span class="va">n_cores</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/parallel/detectCores.html" class="external-link">detectCores</a></span><span class="op">(</span><span class="op">)</span></span> +<span><span class="kw">if</span> <span class="op">(</span><span class="fu"><a href="https://rdrr.io/r/base/Sys.info.html" class="external-link">Sys.info</a></span><span class="op">(</span><span class="op">)</span><span class="op">[</span><span class="st">"sysname"</span><span class="op">]</span> <span class="op">==</span> <span class="st">"Windows"</span><span class="op">)</span> <span class="op">{</span></span> +<span> <span class="va">cl</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/parallel/makeCluster.html" class="external-link">makePSOCKcluster</a></span><span class="op">(</span><span class="va">n_cores</span><span class="op">)</span></span> +<span><span class="op">}</span> <span class="kw">else</span> <span class="op">{</span></span> +<span> <span class="va">cl</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/parallel/makeCluster.html" class="external-link">makeForkCluster</a></span><span class="op">(</span><span class="va">n_cores</span><span class="op">)</span></span> +<span><span class="op">}</span></span></code></pre></div> +<div class="section level3"> +<h3 id="test-data">Test data<a class="anchor" aria-label="anchor" href="#test-data"></a> +</h3> +<p>The example data are taken from the final addendum to the DAR from +2014 and are distributed with the mkin package. Residue data and time +step normalisation factors are read in using the function +<code>read_spreadsheet</code> from the mkin package. This function also +performs the time step normalisation.</p> +<div class="sourceCode" id="cb2"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">data_file</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/system.file.html" class="external-link">system.file</a></span><span class="op">(</span></span> +<span> <span class="st">"testdata"</span>, <span class="st">"cyantraniliprole_soil_efsa_2014.xlsx"</span>,</span> +<span> package <span class="op">=</span> <span class="st">"mkin"</span><span class="op">)</span></span> +<span><span class="va">cyan_ds</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/read_spreadsheet.html">read_spreadsheet</a></span><span class="op">(</span><span class="va">data_file</span>, parent_only <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span></span></code></pre></div> +<p>The following tables show the covariate data and the 5 datasets that +were read in from the spreadsheet file.</p> +<div class="sourceCode" id="cb3"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">pH</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/attr.html" class="external-link">attr</a></span><span class="op">(</span><span class="va">cyan_ds</span>, <span class="st">"covariates"</span><span class="op">)</span></span> +<span><span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="va">pH</span>, caption <span class="op">=</span> <span class="st">"Covariate data"</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<caption>Covariate data</caption> +<thead><tr class="header"> +<th align="left"></th> +<th align="right">pH</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">Nambsheim</td> +<td align="right">7.90</td> +</tr> +<tr class="even"> +<td align="left">Tama</td> +<td align="right">6.20</td> +</tr> +<tr class="odd"> +<td align="left">Gross-Umstadt</td> +<td align="right">7.04</td> +</tr> +<tr class="even"> +<td align="left">Sassafras</td> +<td align="right">4.62</td> +</tr> +<tr class="odd"> +<td align="left">Lleida</td> +<td align="right">8.05</td> +</tr> +</tbody> +</table> +<div class="sourceCode" id="cb4"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="kw">for</span> <span class="op">(</span><span class="va">ds_name</span> <span class="kw">in</span> <span class="fu"><a href="https://rdrr.io/r/base/names.html" class="external-link">names</a></span><span class="op">(</span><span class="va">cyan_ds</span><span class="op">)</span><span class="op">)</span> <span class="op">{</span></span> +<span> <span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span></span> +<span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="fu"><a href="../../reference/mkin_long_to_wide.html">mkin_long_to_wide</a></span><span class="op">(</span><span class="va">cyan_ds</span><span class="op">[[</span><span class="va">ds_name</span><span class="op">]</span><span class="op">]</span><span class="op">)</span>,</span> +<span> caption <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/paste.html" class="external-link">paste</a></span><span class="op">(</span><span class="st">"Dataset"</span>, <span class="va">ds_name</span><span class="op">)</span>,</span> +<span> booktabs <span class="op">=</span> <span class="cn">TRUE</span>, row.names <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span><span class="op">)</span></span> +<span> <span class="fu"><a href="https://rdrr.io/r/base/cat.html" class="external-link">cat</a></span><span class="op">(</span><span class="st">"\n\\clearpage\n"</span><span class="op">)</span></span> +<span><span class="op">}</span></span></code></pre></div> +<table class="table"> +<caption>Dataset Nambsheim</caption> +<thead><tr class="header"> +<th align="right">time</th> +<th align="right">cyan</th> +<th align="right">JCZ38</th> +<th align="right">J9C38</th> +<th align="right">JSE76</th> +<th align="right">J9Z38</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="right">0.000000</td> +<td align="right">105.79</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="even"> +<td align="right">3.210424</td> +<td align="right">77.26</td> +<td align="right">7.92</td> +<td align="right">11.94</td> +<td align="right">5.58</td> +<td align="right">9.12</td> +</tr> +<tr class="odd"> +<td align="right">7.490988</td> +<td align="right">57.13</td> +<td align="right">15.46</td> +<td align="right">16.58</td> +<td align="right">12.59</td> +<td align="right">11.74</td> +</tr> +<tr class="even"> +<td align="right">17.122259</td> +<td align="right">37.74</td> +<td align="right">15.98</td> +<td align="right">13.36</td> +<td align="right">26.05</td> +<td align="right">10.77</td> +</tr> +<tr class="odd"> +<td align="right">23.543105</td> +<td align="right">31.47</td> +<td align="right">6.05</td> +<td align="right">14.49</td> +<td align="right">34.71</td> +<td align="right">4.96</td> +</tr> +<tr class="even"> +<td align="right">43.875788</td> +<td align="right">16.74</td> +<td align="right">6.07</td> +<td align="right">7.57</td> +<td align="right">40.38</td> +<td align="right">6.52</td> +</tr> +<tr class="odd"> +<td align="right">67.418893</td> +<td align="right">8.85</td> +<td align="right">10.34</td> +<td align="right">6.39</td> +<td align="right">30.71</td> +<td align="right">8.90</td> +</tr> +<tr class="even"> +<td align="right">107.014116</td> +<td align="right">5.19</td> +<td align="right">9.61</td> +<td align="right">1.95</td> +<td align="right">20.41</td> +<td align="right">12.93</td> +</tr> +<tr class="odd"> +<td align="right">129.487080</td> +<td align="right">3.45</td> +<td align="right">6.18</td> +<td align="right">1.36</td> +<td align="right">21.78</td> +<td align="right">6.99</td> +</tr> +<tr class="even"> +<td align="right">195.835832</td> +<td align="right">2.15</td> +<td align="right">9.13</td> +<td align="right">0.95</td> +<td align="right">16.29</td> +<td align="right">7.69</td> +</tr> +<tr class="odd"> +<td align="right">254.693596</td> +<td align="right">1.92</td> +<td align="right">6.92</td> +<td align="right">0.20</td> +<td align="right">13.57</td> +<td align="right">7.16</td> +</tr> +<tr class="even"> +<td align="right">321.042348</td> +<td align="right">2.26</td> +<td align="right">7.02</td> +<td align="right">NA</td> +<td align="right">11.12</td> +<td align="right">8.66</td> +</tr> +<tr class="odd"> +<td align="right">383.110535</td> +<td align="right">NA</td> +<td align="right">5.05</td> +<td align="right">NA</td> +<td align="right">10.64</td> +<td align="right">5.56</td> +</tr> +<tr class="even"> +<td align="right">0.000000</td> +<td align="right">105.57</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="odd"> +<td align="right">3.210424</td> +<td align="right">78.88</td> +<td align="right">12.77</td> +<td align="right">11.94</td> +<td align="right">5.47</td> +<td align="right">9.12</td> +</tr> +<tr class="even"> +<td align="right">7.490988</td> +<td align="right">59.94</td> +<td align="right">15.27</td> +<td align="right">16.58</td> +<td align="right">13.60</td> +<td align="right">11.74</td> +</tr> +<tr class="odd"> +<td align="right">17.122259</td> +<td align="right">39.67</td> +<td align="right">14.26</td> +<td align="right">13.36</td> +<td align="right">29.44</td> +<td align="right">10.77</td> +</tr> +<tr class="even"> +<td align="right">23.543105</td> +<td align="right">30.21</td> +<td align="right">16.07</td> +<td align="right">14.49</td> +<td align="right">35.90</td> +<td align="right">4.96</td> +</tr> +<tr class="odd"> +<td align="right">43.875788</td> +<td align="right">18.06</td> +<td align="right">9.44</td> +<td align="right">7.57</td> +<td align="right">42.30</td> +<td align="right">6.52</td> +</tr> +<tr class="even"> +<td align="right">67.418893</td> +<td align="right">8.54</td> +<td align="right">5.78</td> +<td align="right">6.39</td> +<td align="right">34.70</td> +<td align="right">8.90</td> +</tr> +<tr class="odd"> +<td align="right">107.014116</td> +<td align="right">7.26</td> +<td align="right">4.54</td> +<td align="right">1.95</td> +<td align="right">23.33</td> +<td align="right">12.93</td> +</tr> +<tr class="even"> +<td align="right">129.487080</td> +<td align="right">3.60</td> +<td align="right">4.22</td> +<td align="right">1.36</td> +<td align="right">23.56</td> +<td align="right">6.99</td> +</tr> +<tr class="odd"> +<td align="right">195.835832</td> +<td align="right">2.84</td> +<td align="right">3.05</td> +<td align="right">0.95</td> +<td align="right">16.21</td> +<td align="right">7.69</td> +</tr> +<tr class="even"> +<td align="right">254.693596</td> +<td align="right">2.00</td> +<td align="right">2.90</td> +<td align="right">0.20</td> +<td align="right">15.53</td> +<td align="right">7.16</td> +</tr> +<tr class="odd"> +<td align="right">321.042348</td> +<td align="right">1.79</td> +<td align="right">0.94</td> +<td align="right">NA</td> +<td align="right">9.80</td> +<td align="right">8.66</td> +</tr> +<tr class="even"> +<td align="right">383.110535</td> +<td align="right">NA</td> +<td align="right">1.82</td> +<td align="right">NA</td> +<td align="right">9.49</td> +<td align="right">5.56</td> +</tr> +</tbody> +</table> +<table class="table"> +<caption>Dataset Tama</caption> +<thead><tr class="header"> +<th align="right">time</th> +<th align="right">cyan</th> +<th align="right">JCZ38</th> +<th align="right">J9Z38</th> +<th align="right">JSE76</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="right">0.000000</td> +<td align="right">106.14</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="even"> +<td align="right">2.400833</td> +<td align="right">93.47</td> +<td align="right">6.46</td> +<td align="right">2.85</td> +<td align="right">NA</td> +</tr> +<tr class="odd"> +<td align="right">5.601943</td> +<td align="right">88.39</td> +<td align="right">10.86</td> +<td align="right">4.65</td> +<td align="right">3.85</td> +</tr> +<tr class="even"> +<td align="right">12.804442</td> +<td align="right">72.29</td> +<td align="right">11.97</td> +<td align="right">4.91</td> +<td align="right">11.24</td> +</tr> +<tr class="odd"> +<td align="right">17.606108</td> +<td align="right">65.79</td> +<td align="right">13.11</td> +<td align="right">6.63</td> +<td align="right">13.79</td> +</tr> +<tr class="even"> +<td align="right">32.811382</td> +<td align="right">53.16</td> +<td align="right">11.24</td> +<td align="right">8.90</td> +<td align="right">23.40</td> +</tr> +<tr class="odd"> +<td align="right">50.417490</td> +<td align="right">44.01</td> +<td align="right">11.34</td> +<td align="right">9.98</td> +<td align="right">29.56</td> +</tr> +<tr class="even"> +<td align="right">80.027761</td> +<td align="right">33.23</td> +<td align="right">8.82</td> +<td align="right">11.31</td> +<td align="right">35.63</td> +</tr> +<tr class="odd"> +<td align="right">96.833591</td> +<td align="right">40.68</td> +<td align="right">5.94</td> +<td align="right">8.32</td> +<td align="right">29.09</td> +</tr> +<tr class="even"> +<td align="right">146.450803</td> +<td align="right">20.65</td> +<td align="right">4.49</td> +<td align="right">8.72</td> +<td align="right">36.88</td> +</tr> +<tr class="odd"> +<td align="right">190.466072</td> +<td align="right">17.71</td> +<td align="right">4.66</td> +<td align="right">11.10</td> +<td align="right">40.97</td> +</tr> +<tr class="even"> +<td align="right">240.083284</td> +<td align="right">14.86</td> +<td align="right">2.27</td> +<td align="right">11.62</td> +<td align="right">40.11</td> +</tr> +<tr class="odd"> +<td align="right">286.499386</td> +<td align="right">12.02</td> +<td align="right">NA</td> +<td align="right">10.73</td> +<td align="right">42.58</td> +</tr> +<tr class="even"> +<td align="right">0.000000</td> +<td align="right">109.11</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="odd"> +<td align="right">2.400833</td> +<td align="right">96.84</td> +<td align="right">5.52</td> +<td align="right">2.04</td> +<td align="right">2.02</td> +</tr> +<tr class="even"> +<td align="right">5.601943</td> +<td align="right">85.29</td> +<td align="right">9.65</td> +<td align="right">2.99</td> +<td align="right">4.39</td> +</tr> +<tr class="odd"> +<td align="right">12.804442</td> +<td align="right">73.68</td> +<td align="right">12.48</td> +<td align="right">5.05</td> +<td align="right">11.47</td> +</tr> +<tr class="even"> +<td align="right">17.606108</td> +<td align="right">64.89</td> +<td align="right">12.44</td> +<td align="right">6.29</td> +<td align="right">15.00</td> +</tr> +<tr class="odd"> +<td align="right">32.811382</td> +<td align="right">52.27</td> +<td align="right">10.86</td> +<td align="right">7.65</td> +<td align="right">23.30</td> +</tr> +<tr class="even"> +<td align="right">50.417490</td> +<td align="right">42.61</td> +<td align="right">10.54</td> +<td align="right">9.37</td> +<td align="right">31.06</td> +</tr> +<tr class="odd"> +<td align="right">80.027761</td> +<td align="right">34.29</td> +<td align="right">10.02</td> +<td align="right">9.04</td> +<td align="right">37.87</td> +</tr> +<tr class="even"> +<td align="right">96.833591</td> +<td align="right">30.50</td> +<td align="right">6.34</td> +<td align="right">8.14</td> +<td align="right">33.97</td> +</tr> +<tr class="odd"> +<td align="right">146.450803</td> +<td align="right">19.21</td> +<td align="right">6.29</td> +<td align="right">8.52</td> +<td align="right">26.15</td> +</tr> +<tr class="even"> +<td align="right">190.466072</td> +<td align="right">17.55</td> +<td align="right">5.81</td> +<td align="right">9.89</td> +<td align="right">32.08</td> +</tr> +<tr class="odd"> +<td align="right">240.083284</td> +<td align="right">13.22</td> +<td align="right">5.99</td> +<td align="right">10.79</td> +<td align="right">40.66</td> +</tr> +<tr class="even"> +<td align="right">286.499386</td> +<td align="right">11.09</td> +<td align="right">6.05</td> +<td align="right">8.82</td> +<td align="right">42.90</td> +</tr> +</tbody> +</table> +<table class="table"> +<caption>Dataset Gross-Umstadt</caption> +<thead><tr class="header"> +<th align="right">time</th> +<th align="right">cyan</th> +<th align="right">JCZ38</th> +<th align="right">J9Z38</th> +<th align="right">JSE76</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="right">0.0000000</td> +<td align="right">103.03</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="even"> +<td align="right">2.1014681</td> +<td align="right">87.85</td> +<td align="right">4.79</td> +<td align="right">3.26</td> +<td align="right">0.62</td> +</tr> +<tr class="odd"> +<td align="right">4.9034255</td> +<td align="right">77.35</td> +<td align="right">8.05</td> +<td align="right">9.89</td> +<td align="right">1.32</td> +</tr> +<tr class="even"> +<td align="right">10.5073404</td> +<td align="right">69.33</td> +<td align="right">9.74</td> +<td align="right">12.32</td> +<td align="right">4.74</td> +</tr> +<tr class="odd"> +<td align="right">21.0146807</td> +<td align="right">55.65</td> +<td align="right">14.57</td> +<td align="right">13.59</td> +<td align="right">9.84</td> +</tr> +<tr class="even"> +<td align="right">31.5220211</td> +<td align="right">49.03</td> +<td align="right">14.66</td> +<td align="right">16.71</td> +<td align="right">12.32</td> +</tr> +<tr class="odd"> +<td align="right">42.0293615</td> +<td align="right">41.86</td> +<td align="right">15.97</td> +<td align="right">13.64</td> +<td align="right">15.53</td> +</tr> +<tr class="even"> +<td align="right">63.0440422</td> +<td align="right">34.88</td> +<td align="right">18.20</td> +<td align="right">14.12</td> +<td align="right">22.02</td> +</tr> +<tr class="odd"> +<td align="right">84.0587230</td> +<td align="right">28.26</td> +<td align="right">15.64</td> +<td align="right">14.06</td> +<td align="right">25.60</td> +</tr> +<tr class="even"> +<td align="right">0.0000000</td> +<td align="right">104.05</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="odd"> +<td align="right">2.1014681</td> +<td align="right">85.25</td> +<td align="right">2.68</td> +<td align="right">7.32</td> +<td align="right">0.69</td> +</tr> +<tr class="even"> +<td align="right">4.9034255</td> +<td align="right">77.22</td> +<td align="right">7.28</td> +<td align="right">8.37</td> +<td align="right">1.45</td> +</tr> +<tr class="odd"> +<td align="right">10.5073404</td> +<td align="right">65.23</td> +<td align="right">10.73</td> +<td align="right">10.93</td> +<td align="right">4.74</td> +</tr> +<tr class="even"> +<td align="right">21.0146807</td> +<td align="right">57.78</td> +<td align="right">12.29</td> +<td align="right">14.80</td> +<td align="right">9.05</td> +</tr> +<tr class="odd"> +<td align="right">31.5220211</td> +<td align="right">54.83</td> +<td align="right">14.05</td> +<td align="right">12.01</td> +<td align="right">11.05</td> +</tr> +<tr class="even"> +<td align="right">42.0293615</td> +<td align="right">45.17</td> +<td align="right">12.12</td> +<td align="right">17.89</td> +<td align="right">15.71</td> +</tr> +<tr class="odd"> +<td align="right">63.0440422</td> +<td align="right">34.83</td> +<td align="right">12.90</td> +<td align="right">15.86</td> +<td align="right">22.52</td> +</tr> +<tr class="even"> +<td align="right">84.0587230</td> +<td align="right">26.59</td> +<td align="right">14.28</td> +<td align="right">14.91</td> +<td align="right">28.48</td> +</tr> +<tr class="odd"> +<td align="right">0.0000000</td> +<td align="right">104.62</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="even"> +<td align="right">0.8145225</td> +<td align="right">97.21</td> +<td align="right">NA</td> +<td align="right">4.00</td> +<td align="right">NA</td> +</tr> +<tr class="odd"> +<td align="right">1.9005525</td> +<td align="right">89.64</td> +<td align="right">3.59</td> +<td align="right">5.24</td> +<td align="right">NA</td> +</tr> +<tr class="even"> +<td align="right">4.0726125</td> +<td align="right">87.90</td> +<td align="right">4.10</td> +<td align="right">9.58</td> +<td align="right">NA</td> +</tr> +<tr class="odd"> +<td align="right">8.1452251</td> +<td align="right">86.90</td> +<td align="right">5.96</td> +<td align="right">9.45</td> +<td align="right">NA</td> +</tr> +<tr class="even"> +<td align="right">12.2178376</td> +<td align="right">74.74</td> +<td align="right">7.83</td> +<td align="right">15.03</td> +<td align="right">5.33</td> +</tr> +<tr class="odd"> +<td align="right">16.2904502</td> +<td align="right">74.13</td> +<td align="right">8.84</td> +<td align="right">14.41</td> +<td align="right">5.10</td> +</tr> +<tr class="even"> +<td align="right">24.4356753</td> +<td align="right">65.26</td> +<td align="right">11.84</td> +<td align="right">18.33</td> +<td align="right">6.71</td> +</tr> +<tr class="odd"> +<td align="right">32.5809004</td> +<td align="right">57.70</td> +<td align="right">12.74</td> +<td align="right">19.93</td> +<td align="right">9.74</td> +</tr> +<tr class="even"> +<td align="right">0.0000000</td> +<td align="right">101.94</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="odd"> +<td align="right">0.8145225</td> +<td align="right">99.94</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="even"> +<td align="right">1.9005525</td> +<td align="right">94.87</td> +<td align="right">NA</td> +<td align="right">4.56</td> +<td align="right">NA</td> +</tr> +<tr class="odd"> +<td align="right">4.0726125</td> +<td align="right">86.96</td> +<td align="right">6.75</td> +<td align="right">6.90</td> +<td align="right">NA</td> +</tr> +<tr class="even"> +<td align="right">8.1452251</td> +<td align="right">80.51</td> +<td align="right">10.68</td> +<td align="right">7.43</td> +<td align="right">2.58</td> +</tr> +<tr class="odd"> +<td align="right">12.2178376</td> +<td align="right">78.38</td> +<td align="right">10.35</td> +<td align="right">9.46</td> +<td align="right">3.69</td> +</tr> +<tr class="even"> +<td align="right">16.2904502</td> +<td align="right">70.05</td> +<td align="right">13.73</td> +<td align="right">9.27</td> +<td align="right">7.18</td> +</tr> +<tr class="odd"> +<td align="right">24.4356753</td> +<td align="right">61.28</td> +<td align="right">12.57</td> +<td align="right">13.28</td> +<td align="right">13.19</td> +</tr> +<tr class="even"> +<td align="right">32.5809004</td> +<td align="right">52.85</td> +<td align="right">12.67</td> +<td align="right">12.95</td> +<td align="right">13.69</td> +</tr> +</tbody> +</table> +<table class="table"> +<caption>Dataset Sassafras</caption> +<thead><tr class="header"> +<th align="right">time</th> +<th align="right">cyan</th> +<th align="right">JCZ38</th> +<th align="right">J9Z38</th> +<th align="right">JSE76</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="right">0.000000</td> +<td align="right">102.17</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="even"> +<td align="right">2.216719</td> +<td align="right">95.49</td> +<td align="right">1.11</td> +<td align="right">0.10</td> +<td align="right">0.83</td> +</tr> +<tr class="odd"> +<td align="right">5.172343</td> +<td align="right">83.35</td> +<td align="right">6.43</td> +<td align="right">2.89</td> +<td align="right">3.30</td> +</tr> +<tr class="even"> +<td align="right">11.083593</td> +<td align="right">78.18</td> +<td align="right">10.00</td> +<td align="right">5.59</td> +<td align="right">0.81</td> +</tr> +<tr class="odd"> +<td align="right">22.167186</td> +<td align="right">70.44</td> +<td align="right">17.21</td> +<td align="right">4.23</td> +<td align="right">1.09</td> +</tr> +<tr class="even"> +<td align="right">33.250779</td> +<td align="right">68.00</td> +<td align="right">20.45</td> +<td align="right">5.86</td> +<td align="right">1.17</td> +</tr> +<tr class="odd"> +<td align="right">44.334371</td> +<td align="right">59.64</td> +<td align="right">24.64</td> +<td align="right">3.17</td> +<td align="right">2.72</td> +</tr> +<tr class="even"> +<td align="right">66.501557</td> +<td align="right">50.73</td> +<td align="right">27.50</td> +<td align="right">6.19</td> +<td align="right">1.27</td> +</tr> +<tr class="odd"> +<td align="right">88.668742</td> +<td align="right">45.65</td> +<td align="right">32.77</td> +<td align="right">5.69</td> +<td align="right">4.54</td> +</tr> +<tr class="even"> +<td align="right">0.000000</td> +<td align="right">100.43</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="odd"> +<td align="right">2.216719</td> +<td align="right">95.34</td> +<td align="right">3.21</td> +<td align="right">0.14</td> +<td align="right">0.46</td> +</tr> +<tr class="even"> +<td align="right">5.172343</td> +<td align="right">84.38</td> +<td align="right">5.73</td> +<td align="right">4.75</td> +<td align="right">0.62</td> +</tr> +<tr class="odd"> +<td align="right">11.083593</td> +<td align="right">78.50</td> +<td align="right">11.89</td> +<td align="right">3.99</td> +<td align="right">0.73</td> +</tr> +<tr class="even"> +<td align="right">22.167186</td> +<td align="right">71.17</td> +<td align="right">17.28</td> +<td align="right">4.39</td> +<td align="right">0.66</td> +</tr> +<tr class="odd"> +<td align="right">33.250779</td> +<td align="right">59.41</td> +<td align="right">18.73</td> +<td align="right">11.85</td> +<td align="right">2.65</td> +</tr> +<tr class="even"> +<td align="right">44.334371</td> +<td align="right">64.57</td> +<td align="right">22.93</td> +<td align="right">5.13</td> +<td align="right">2.01</td> +</tr> +<tr class="odd"> +<td align="right">66.501557</td> +<td align="right">49.08</td> +<td align="right">33.39</td> +<td align="right">5.67</td> +<td align="right">3.63</td> +</tr> +<tr class="even"> +<td align="right">88.668742</td> +<td align="right">40.41</td> +<td align="right">39.60</td> +<td align="right">5.93</td> +<td align="right">6.17</td> +</tr> +</tbody> +</table> +<table class="table"> +<caption>Dataset Lleida</caption> +<thead><tr class="header"> +<th align="right">time</th> +<th align="right">cyan</th> +<th align="right">JCZ38</th> +<th align="right">J9Z38</th> +<th align="right">JSE76</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="right">0.000000</td> +<td align="right">102.71</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="even"> +<td align="right">2.821051</td> +<td align="right">79.11</td> +<td align="right">5.70</td> +<td align="right">8.07</td> +<td align="right">0.97</td> +</tr> +<tr class="odd"> +<td align="right">6.582451</td> +<td align="right">70.03</td> +<td align="right">7.17</td> +<td align="right">11.31</td> +<td align="right">4.72</td> +</tr> +<tr class="even"> +<td align="right">14.105253</td> +<td align="right">50.93</td> +<td align="right">10.25</td> +<td align="right">14.84</td> +<td align="right">9.95</td> +</tr> +<tr class="odd"> +<td align="right">28.210505</td> +<td align="right">33.43</td> +<td align="right">10.40</td> +<td align="right">14.82</td> +<td align="right">24.06</td> +</tr> +<tr class="even"> +<td align="right">42.315758</td> +<td align="right">24.69</td> +<td align="right">9.75</td> +<td align="right">16.38</td> +<td align="right">29.38</td> +</tr> +<tr class="odd"> +<td align="right">56.421010</td> +<td align="right">22.99</td> +<td align="right">10.06</td> +<td align="right">15.51</td> +<td align="right">29.25</td> +</tr> +<tr class="even"> +<td align="right">84.631516</td> +<td align="right">14.63</td> +<td align="right">5.63</td> +<td align="right">14.74</td> +<td align="right">31.04</td> +</tr> +<tr class="odd"> +<td align="right">112.842021</td> +<td align="right">12.43</td> +<td align="right">4.17</td> +<td align="right">13.53</td> +<td align="right">33.28</td> +</tr> +<tr class="even"> +<td align="right">0.000000</td> +<td align="right">99.31</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="odd"> +<td align="right">2.821051</td> +<td align="right">82.07</td> +<td align="right">6.55</td> +<td align="right">5.60</td> +<td align="right">1.12</td> +</tr> +<tr class="even"> +<td align="right">6.582451</td> +<td align="right">70.65</td> +<td align="right">7.61</td> +<td align="right">8.01</td> +<td align="right">3.21</td> +</tr> +<tr class="odd"> +<td align="right">14.105253</td> +<td align="right">53.52</td> +<td align="right">11.48</td> +<td align="right">10.82</td> +<td align="right">12.24</td> +</tr> +<tr class="even"> +<td align="right">28.210505</td> +<td align="right">35.60</td> +<td align="right">11.19</td> +<td align="right">15.43</td> +<td align="right">23.53</td> +</tr> +<tr class="odd"> +<td align="right">42.315758</td> +<td align="right">34.26</td> +<td align="right">11.09</td> +<td align="right">13.26</td> +<td align="right">27.42</td> +</tr> +<tr class="even"> +<td align="right">56.421010</td> +<td align="right">21.79</td> +<td align="right">4.80</td> +<td align="right">18.30</td> +<td align="right">30.20</td> +</tr> +<tr class="odd"> +<td align="right">84.631516</td> +<td align="right">14.06</td> +<td align="right">6.30</td> +<td align="right">16.35</td> +<td align="right">32.32</td> +</tr> +<tr class="even"> +<td align="right">112.842021</td> +<td align="right">11.51</td> +<td align="right">5.57</td> +<td align="right">12.64</td> +<td align="right">32.51</td> +</tr> +</tbody> +</table> +</div> +</div> +<div class="section level2"> +<h2 id="parent-only-evaluations">Parent only evaluations<a class="anchor" aria-label="anchor" href="#parent-only-evaluations"></a> +</h2> +<p>As the pathway fits have very long run times, evaluations of the +parent data are performed first, in order to determine for each +hierarchical parent degradation model which random effects on the +degradation model parameters are ill-defined.</p> +<div class="sourceCode" id="cb5"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">cyan_sep_const</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mmkin.html">mmkin</a></span><span class="op">(</span><span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"FOMC"</span>, <span class="st">"DFOP"</span>, <span class="st">"SFORB"</span>, <span class="st">"HS"</span><span class="op">)</span>,</span> +<span> <span class="va">cyan_ds</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span>, cores <span class="op">=</span> <span class="va">n_cores</span><span class="op">)</span></span> +<span><span class="va">cyan_sep_tc</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/stats/update.html" class="external-link">update</a></span><span class="op">(</span><span class="va">cyan_sep_const</span>, error_model <span class="op">=</span> <span class="st">"tc"</span><span class="op">)</span></span> +<span><span class="va">cyan_saem_full</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mhmkin.html">mhmkin</a></span><span class="op">(</span><span class="fu"><a href="https://rdrr.io/r/base/list.html" class="external-link">list</a></span><span class="op">(</span><span class="va">cyan_sep_const</span>, <span class="va">cyan_sep_tc</span><span class="op">)</span><span class="op">)</span></span> +<span><span class="fu"><a href="../../reference/status.html">status</a></span><span class="op">(</span><span class="va">cyan_saem_full</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">const</th> +<th align="left">tc</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">SFO</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">FOMC</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="odd"> +<td align="left">DFOP</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">SFORB</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="odd"> +<td align="left">HS</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +</tbody> +</table> +<p>All fits converged successfully.</p> +<div class="sourceCode" id="cb6"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/illparms.html">illparms</a></span><span class="op">(</span><span class="va">cyan_saem_full</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">const</th> +<th align="left">tc</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">SFO</td> +<td align="left">sd(cyan_0)</td> +<td align="left">sd(cyan_0)</td> +</tr> +<tr class="even"> +<td align="left">FOMC</td> +<td align="left">sd(log_beta)</td> +<td align="left">sd(cyan_0)</td> +</tr> +<tr class="odd"> +<td align="left">DFOP</td> +<td align="left">sd(cyan_0)</td> +<td align="left">sd(cyan_0), sd(log_k1)</td> +</tr> +<tr class="even"> +<td align="left">SFORB</td> +<td align="left">sd(cyan_free_0)</td> +<td align="left">sd(cyan_free_0), sd(log_k_cyan_free_bound)</td> +</tr> +<tr class="odd"> +<td align="left">HS</td> +<td align="left">sd(cyan_0)</td> +<td align="left">sd(cyan_0)</td> +</tr> +</tbody> +</table> +<p>In almost all models, the random effect for the initial concentration +of the parent compound is ill-defined. For the biexponential models DFOP +and SFORB, the random effect of one additional parameter is ill-defined +when the two-component error model is used.</p> +<div class="sourceCode" id="cb7"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/stats/anova.html" class="external-link">anova</a></span><span class="op">(</span><span class="va">cyan_saem_full</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span>digits <span class="op">=</span> <span class="fl">1</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="right">npar</th> +<th align="right">AIC</th> +<th align="right">BIC</th> +<th align="right">Lik</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">SFO const</td> +<td align="right">5</td> +<td align="right">833.9</td> +<td align="right">832.0</td> +<td align="right">-412.0</td> +</tr> +<tr class="even"> +<td align="left">SFO tc</td> +<td align="right">6</td> +<td align="right">831.6</td> +<td align="right">829.3</td> +<td align="right">-409.8</td> +</tr> +<tr class="odd"> +<td align="left">FOMC const</td> +<td align="right">7</td> +<td align="right">709.1</td> +<td align="right">706.4</td> +<td align="right">-347.6</td> +</tr> +<tr class="even"> +<td align="left">FOMC tc</td> +<td align="right">8</td> +<td align="right">689.2</td> +<td align="right">686.1</td> +<td align="right">-336.6</td> +</tr> +<tr class="odd"> +<td align="left">DFOP const</td> +<td align="right">9</td> +<td align="right">703.0</td> +<td align="right">699.5</td> +<td align="right">-342.5</td> +</tr> +<tr class="even"> +<td align="left">SFORB const</td> +<td align="right">9</td> +<td align="right">701.3</td> +<td align="right">697.8</td> +<td align="right">-341.7</td> +</tr> +<tr class="odd"> +<td align="left">HS const</td> +<td align="right">9</td> +<td align="right">718.6</td> +<td align="right">715.1</td> +<td align="right">-350.3</td> +</tr> +<tr class="even"> +<td align="left">DFOP tc</td> +<td align="right">10</td> +<td align="right">703.1</td> +<td align="right">699.2</td> +<td align="right">-341.6</td> +</tr> +<tr class="odd"> +<td align="left">SFORB tc</td> +<td align="right">10</td> +<td align="right">700.1</td> +<td align="right">696.2</td> +<td align="right">-340.1</td> +</tr> +<tr class="even"> +<td align="left">HS tc</td> +<td align="right">10</td> +<td align="right">716.7</td> +<td align="right">712.8</td> +<td align="right">-348.3</td> +</tr> +</tbody> +</table> +<p>Model comparison based on AIC and BIC indicates that the +two-component error model is preferable for all parent models with the +exception of DFOP. The lowest AIC and BIC values are are obtained with +the FOMC model, followed by SFORB and DFOP.</p> +</div> +<div class="section level2"> +<h2 id="pathway-fits">Pathway fits<a class="anchor" aria-label="anchor" href="#pathway-fits"></a> +</h2> +<div class="section level3"> +<h3 id="evaluations-with-pathway-established-previously">Evaluations with pathway established previously<a class="anchor" aria-label="anchor" href="#evaluations-with-pathway-established-previously"></a> +</h3> +<p>To test the technical feasibility of coupling the relevant parent +degradation models with different transformation pathway models, a list +of <code>mkinmod</code> models is set up below. As in the EU evaluation, +parallel formation of metabolites JCZ38 and J9Z38 and secondary +formation of metabolite JSE76 from JCZ38 is used.</p> +<div class="sourceCode" id="cb8"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="kw">if</span> <span class="op">(</span><span class="op">!</span><span class="fu"><a href="https://rdrr.io/r/base/files2.html" class="external-link">dir.exists</a></span><span class="op">(</span><span class="st">"cyan_dlls"</span><span class="op">)</span><span class="op">)</span> <span class="fu"><a href="https://rdrr.io/r/base/files2.html" class="external-link">dir.create</a></span><span class="op">(</span><span class="st">"cyan_dlls"</span><span class="op">)</span></span> +<span><span class="va">cyan_path_1</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/list.html" class="external-link">list</a></span><span class="op">(</span></span> +<span> sfo_path_1 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span></span> +<span> cyan <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"JCZ38"</span>, <span class="st">"J9Z38"</span><span class="op">)</span><span class="op">)</span>,</span> +<span> JCZ38 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"JSE76"</span><span class="op">)</span>,</span> +<span> J9Z38 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>,</span> +<span> JSE76 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span>,</span> +<span> name <span class="op">=</span> <span class="st">"sfo_path_1"</span>, dll_dir <span class="op">=</span> <span class="st">"cyan_dlls"</span>, overwrite <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span>,</span> +<span> fomc_path_1 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span></span> +<span> cyan <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"FOMC"</span>, <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"JCZ38"</span>, <span class="st">"J9Z38"</span><span class="op">)</span><span class="op">)</span>,</span> +<span> JCZ38 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"JSE76"</span><span class="op">)</span>,</span> +<span> J9Z38 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>,</span> +<span> JSE76 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span>,</span> +<span> name <span class="op">=</span> <span class="st">"fomc_path_1"</span>, dll_dir <span class="op">=</span> <span class="st">"cyan_dlls"</span>, overwrite <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span>,</span> +<span> dfop_path_1 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span></span> +<span> cyan <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"DFOP"</span>, <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"JCZ38"</span>, <span class="st">"J9Z38"</span><span class="op">)</span><span class="op">)</span>,</span> +<span> JCZ38 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"JSE76"</span><span class="op">)</span>,</span> +<span> J9Z38 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>,</span> +<span> JSE76 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span>,</span> +<span> name <span class="op">=</span> <span class="st">"dfop_path_1"</span>, dll_dir <span class="op">=</span> <span class="st">"cyan_dlls"</span>, overwrite <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span>,</span> +<span> sforb_path_1 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span></span> +<span> cyan <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFORB"</span>, <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"JCZ38"</span>, <span class="st">"J9Z38"</span><span class="op">)</span><span class="op">)</span>,</span> +<span> JCZ38 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"JSE76"</span><span class="op">)</span>,</span> +<span> J9Z38 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>,</span> +<span> JSE76 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span>,</span> +<span> name <span class="op">=</span> <span class="st">"sforb_path_1"</span>, dll_dir <span class="op">=</span> <span class="st">"cyan_dlls"</span>, overwrite <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span>,</span> +<span> hs_path_1 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span></span> +<span> cyan <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"HS"</span>, <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"JCZ38"</span>, <span class="st">"J9Z38"</span><span class="op">)</span><span class="op">)</span>,</span> +<span> JCZ38 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"JSE76"</span><span class="op">)</span>,</span> +<span> J9Z38 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>,</span> +<span> JSE76 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span>,</span> +<span> name <span class="op">=</span> <span class="st">"hs_path_1"</span>, dll_dir <span class="op">=</span> <span class="st">"cyan_dlls"</span>, overwrite <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span> +<span><span class="op">)</span></span></code></pre></div> +<p>To obtain suitable starting values for the NLHM fits, separate +pathway fits are performed for all datasets.</p> +<div class="sourceCode" id="cb9"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">f_sep_1_const</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mmkin.html">mmkin</a></span><span class="op">(</span></span> +<span> <span class="va">cyan_path_1</span>,</span> +<span> <span class="va">cyan_ds</span>,</span> +<span> error_model <span class="op">=</span> <span class="st">"const"</span>,</span> +<span> cluster <span class="op">=</span> <span class="va">cl</span>,</span> +<span> quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span> +<span><span class="fu"><a href="../../reference/status.html">status</a></span><span class="op">(</span><span class="va">f_sep_1_const</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">Nambsheim</th> +<th align="left">Tama</th> +<th align="left">Gross-Umstadt</th> +<th align="left">Sassafras</th> +<th align="left">Lleida</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">sfo_path_1</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">fomc_path_1</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="odd"> +<td align="left">dfop_path_1</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">sforb_path_1</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="odd"> +<td align="left">hs_path_1</td> +<td align="left">C</td> +<td align="left">C</td> +<td align="left">C</td> +<td align="left">C</td> +<td align="left">C</td> +</tr> +</tbody> +</table> +<div class="sourceCode" id="cb10"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">f_sep_1_tc</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/stats/update.html" class="external-link">update</a></span><span class="op">(</span><span class="va">f_sep_1_const</span>, error_model <span class="op">=</span> <span class="st">"tc"</span><span class="op">)</span></span> +<span><span class="fu"><a href="../../reference/status.html">status</a></span><span class="op">(</span><span class="va">f_sep_1_tc</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">Nambsheim</th> +<th align="left">Tama</th> +<th align="left">Gross-Umstadt</th> +<th align="left">Sassafras</th> +<th align="left">Lleida</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">sfo_path_1</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">fomc_path_1</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">C</td> +</tr> +<tr class="odd"> +<td align="left">dfop_path_1</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">sforb_path_1</td> +<td align="left">OK</td> +<td align="left">C</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="odd"> +<td align="left">hs_path_1</td> +<td align="left">C</td> +<td align="left">OK</td> +<td align="left">C</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +</tbody> +</table> +<p>Most separate fits converged successfully. The biggest convergence +problems are seen when using the HS model with constant variance.</p> +<p>For the hierarchical pathway fits, those random effects that could +not be quantified in the corresponding parent data analyses are +excluded.</p> +<p>In the code below, the output of the <code>illparms</code> function +for the parent only fits is used as an argument +<code>no_random_effect</code> to the <code>mhmkin</code> function. The +possibility to do so was introduced in mkin version <code>1.2.2</code> +which is currently under development.</p> +<div class="sourceCode" id="cb11"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">f_saem_1</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mhmkin.html">mhmkin</a></span><span class="op">(</span><span class="fu"><a href="https://rdrr.io/r/base/list.html" class="external-link">list</a></span><span class="op">(</span><span class="va">f_sep_1_const</span>, <span class="va">f_sep_1_tc</span><span class="op">)</span>,</span> +<span> no_random_effect <span class="op">=</span> <span class="fu"><a href="../../reference/illparms.html">illparms</a></span><span class="op">(</span><span class="va">cyan_saem_full</span><span class="op">)</span>,</span> +<span> cluster <span class="op">=</span> <span class="va">cl</span><span class="op">)</span></span></code></pre></div> +<div class="sourceCode" id="cb12"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/status.html">status</a></span><span class="op">(</span><span class="va">f_saem_1</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">const</th> +<th align="left">tc</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">sfo_path_1</td> +<td align="left">Fth, FO</td> +<td align="left">Fth, FO</td> +</tr> +<tr class="even"> +<td align="left">fomc_path_1</td> +<td align="left">OK</td> +<td align="left">Fth, FO</td> +</tr> +<tr class="odd"> +<td align="left">dfop_path_1</td> +<td align="left">Fth, FO</td> +<td align="left">Fth, FO</td> +</tr> +<tr class="even"> +<td align="left">sforb_path_1</td> +<td align="left">Fth, FO</td> +<td align="left">Fth, FO</td> +</tr> +<tr class="odd"> +<td align="left">hs_path_1</td> +<td align="left">Fth, FO</td> +<td align="left">Fth, FO</td> +</tr> +</tbody> +</table> +<p>The status information from the individual fits shows that all fits +completed successfully. The matrix entries Fth and FO indicate that the +Fisher Information Matrix could not be inverted for the fixed effects +(theta) and the random effects (Omega), respectively. For the affected +fits, ill-defined parameters cannot be determined using the +<code>illparms</code> function, because it relies on the Fisher +Information Matrix.</p> +<div class="sourceCode" id="cb13"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/illparms.html">illparms</a></span><span class="op">(</span><span class="va">f_saem_1</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<colgroup> +<col width="18%"> +<col width="77%"> +<col width="4%"> +</colgroup> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">const</th> +<th align="left">tc</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">sfo_path_1</td> +<td align="left">NA</td> +<td align="left">NA</td> +</tr> +<tr class="even"> +<td align="left">fomc_path_1</td> +<td align="left">sd(log_k_J9Z38), sd(f_cyan_ilr_2), +sd(f_JCZ38_qlogis)</td> +<td align="left">NA</td> +</tr> +<tr class="odd"> +<td align="left">dfop_path_1</td> +<td align="left">NA</td> +<td align="left">NA</td> +</tr> +<tr class="even"> +<td align="left">sforb_path_1</td> +<td align="left">NA</td> +<td align="left">NA</td> +</tr> +<tr class="odd"> +<td align="left">hs_path_1</td> +<td align="left">NA</td> +<td align="left">NA</td> +</tr> +</tbody> +</table> +<p>The model comparison below suggests that the pathway fits using DFOP +or SFORB for the parent compound provide the best fit.</p> +<div class="sourceCode" id="cb14"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/stats/anova.html" class="external-link">anova</a></span><span class="op">(</span><span class="va">f_saem_1</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span>digits <span class="op">=</span> <span class="fl">1</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="right">npar</th> +<th align="right">AIC</th> +<th align="right">BIC</th> +<th align="right">Lik</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">sfo_path_1 const</td> +<td align="right">16</td> +<td align="right">2692.8</td> +<td align="right">2686.6</td> +<td align="right">-1330.4</td> +</tr> +<tr class="even"> +<td align="left">sfo_path_1 tc</td> +<td align="right">17</td> +<td align="right">2657.7</td> +<td align="right">2651.1</td> +<td align="right">-1311.9</td> +</tr> +<tr class="odd"> +<td align="left">fomc_path_1 const</td> +<td align="right">18</td> +<td align="right">2427.8</td> +<td align="right">2420.8</td> +<td align="right">-1195.9</td> +</tr> +<tr class="even"> +<td align="left">fomc_path_1 tc</td> +<td align="right">19</td> +<td align="right">2423.4</td> +<td align="right">2416.0</td> +<td align="right">-1192.7</td> +</tr> +<tr class="odd"> +<td align="left">dfop_path_1 const</td> +<td align="right">20</td> +<td align="right">2403.2</td> +<td align="right">2395.4</td> +<td align="right">-1181.6</td> +</tr> +<tr class="even"> +<td align="left">sforb_path_1 const</td> +<td align="right">20</td> +<td align="right">2401.4</td> +<td align="right">2393.6</td> +<td align="right">-1180.7</td> +</tr> +<tr class="odd"> +<td align="left">hs_path_1 const</td> +<td align="right">20</td> +<td align="right">2427.3</td> +<td align="right">2419.5</td> +<td align="right">-1193.7</td> +</tr> +<tr class="even"> +<td align="left">dfop_path_1 tc</td> +<td align="right">20</td> +<td align="right">2398.0</td> +<td align="right">2390.2</td> +<td align="right">-1179.0</td> +</tr> +<tr class="odd"> +<td align="left">sforb_path_1 tc</td> +<td align="right">20</td> +<td align="right">2399.8</td> +<td align="right">2392.0</td> +<td align="right">-1179.9</td> +</tr> +<tr class="even"> +<td align="left">hs_path_1 tc</td> +<td align="right">21</td> +<td align="right">2422.3</td> +<td align="right">2414.1</td> +<td align="right">-1190.2</td> +</tr> +</tbody> +</table> +<p>For these two parent model, successful fits are shown below. Plots of +the fits with the other parent models are shown in the Appendix.</p> +<div class="sourceCode" id="cb15"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">f_saem_1</span><span class="op">[[</span><span class="st">"dfop_path_1"</span>, <span class="st">"tc"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<div class="figure" style="text-align: center"> +<img src="2022_cyan_pathway_files/figure-html/unnamed-chunk-6-1.png" alt="DFOP pathway fit with two-component error" width="700"><p class="caption"> +DFOP pathway fit with two-component error +</p> +</div> +<div class="sourceCode" id="cb16"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">f_saem_1</span><span class="op">[[</span><span class="st">"sforb_path_1"</span>, <span class="st">"tc"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<div class="figure" style="text-align: center"> +<img src="2022_cyan_pathway_files/figure-html/unnamed-chunk-7-1.png" alt="SFORB pathway fit with two-component error" width="700"><p class="caption"> +SFORB pathway fit with two-component error +</p> +</div> +<p>A closer graphical analysis of these Figures shows that the residues +of transformation product JCZ38 in the soils Tama and Nambsheim observed +at later time points are strongly and systematically underestimated.</p> +</div> +<div class="section level3"> +<h3 id="alternative-pathway-fits">Alternative pathway fits<a class="anchor" aria-label="anchor" href="#alternative-pathway-fits"></a> +</h3> +<p>To improve the fit for JCZ38, a back-reaction from JSE76 to JCZ38 was +introduced in an alternative version of the transformation pathway, in +analogy to the back-reaction from K5A78 to K5A77. Both pairs of +transformation products are pairs of an organic acid with its +corresponding amide (Addendum 2014, p. 109). As FOMC provided the best +fit for the parent, and the biexponential models DFOP and SFORB provided +the best initial pathway fits, these three parent models are used in the +alternative pathway fits.</p> +<div class="sourceCode" id="cb17"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">cyan_path_2</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/list.html" class="external-link">list</a></span><span class="op">(</span></span> +<span> fomc_path_2 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span></span> +<span> cyan <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"FOMC"</span>, <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"JCZ38"</span>, <span class="st">"J9Z38"</span><span class="op">)</span><span class="op">)</span>,</span> +<span> JCZ38 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"JSE76"</span><span class="op">)</span>,</span> +<span> J9Z38 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>,</span> +<span> JSE76 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"JCZ38"</span><span class="op">)</span>,</span> +<span> name <span class="op">=</span> <span class="st">"fomc_path_2"</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span>,</span> +<span> dll_dir <span class="op">=</span> <span class="st">"cyan_dlls"</span>,</span> +<span> overwrite <span class="op">=</span> <span class="cn">TRUE</span></span> +<span> <span class="op">)</span>,</span> +<span> dfop_path_2 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span></span> +<span> cyan <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"DFOP"</span>, <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"JCZ38"</span>, <span class="st">"J9Z38"</span><span class="op">)</span><span class="op">)</span>,</span> +<span> JCZ38 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"JSE76"</span><span class="op">)</span>,</span> +<span> J9Z38 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>,</span> +<span> JSE76 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"JCZ38"</span><span class="op">)</span>,</span> +<span> name <span class="op">=</span> <span class="st">"dfop_path_2"</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span>,</span> +<span> dll_dir <span class="op">=</span> <span class="st">"cyan_dlls"</span>,</span> +<span> overwrite <span class="op">=</span> <span class="cn">TRUE</span></span> +<span> <span class="op">)</span>,</span> +<span> sforb_path_2 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span></span> +<span> cyan <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFORB"</span>, <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"JCZ38"</span>, <span class="st">"J9Z38"</span><span class="op">)</span><span class="op">)</span>,</span> +<span> JCZ38 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"JSE76"</span><span class="op">)</span>,</span> +<span> J9Z38 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>,</span> +<span> JSE76 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"JCZ38"</span><span class="op">)</span>,</span> +<span> name <span class="op">=</span> <span class="st">"sforb_path_2"</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span>,</span> +<span> dll_dir <span class="op">=</span> <span class="st">"cyan_dlls"</span>,</span> +<span> overwrite <span class="op">=</span> <span class="cn">TRUE</span></span> +<span> <span class="op">)</span></span> +<span><span class="op">)</span></span> +<span><span class="va">f_sep_2_const</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mmkin.html">mmkin</a></span><span class="op">(</span></span> +<span> <span class="va">cyan_path_2</span>,</span> +<span> <span class="va">cyan_ds</span>,</span> +<span> error_model <span class="op">=</span> <span class="st">"const"</span>,</span> +<span> cluster <span class="op">=</span> <span class="va">cl</span>,</span> +<span> quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span> +<span></span> +<span><span class="fu"><a href="../../reference/status.html">status</a></span><span class="op">(</span><span class="va">f_sep_2_const</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">Nambsheim</th> +<th align="left">Tama</th> +<th align="left">Gross-Umstadt</th> +<th align="left">Sassafras</th> +<th align="left">Lleida</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">fomc_path_2</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">C</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">dfop_path_2</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">C</td> +<td align="left">OK</td> +</tr> +<tr class="odd"> +<td align="left">sforb_path_2</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">C</td> +<td align="left">OK</td> +</tr> +</tbody> +</table> +<p>Using constant variance, separate fits converge with the exception of +the fits to the Sassafras soil data.</p> +<div class="sourceCode" id="cb18"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">f_sep_2_tc</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/stats/update.html" class="external-link">update</a></span><span class="op">(</span><span class="va">f_sep_2_const</span>, error_model <span class="op">=</span> <span class="st">"tc"</span><span class="op">)</span></span> +<span><span class="fu"><a href="../../reference/status.html">status</a></span><span class="op">(</span><span class="va">f_sep_2_tc</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">Nambsheim</th> +<th align="left">Tama</th> +<th align="left">Gross-Umstadt</th> +<th align="left">Sassafras</th> +<th align="left">Lleida</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">fomc_path_2</td> +<td align="left">OK</td> +<td align="left">C</td> +<td align="left">OK</td> +<td align="left">C</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">dfop_path_2</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">C</td> +<td align="left">OK</td> +</tr> +<tr class="odd"> +<td align="left">sforb_path_2</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +</tbody> +</table> +<p>Using the two-component error model, all separate fits converge with +the exception of the alternative pathway fit with DFOP used for the +parent and the Sassafras dataset.</p> +<div class="sourceCode" id="cb19"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">f_saem_2</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mhmkin.html">mhmkin</a></span><span class="op">(</span><span class="fu"><a href="https://rdrr.io/r/base/list.html" class="external-link">list</a></span><span class="op">(</span><span class="va">f_sep_2_const</span>, <span class="va">f_sep_2_tc</span><span class="op">)</span>,</span> +<span> no_random_effect <span class="op">=</span> <span class="fu"><a href="../../reference/illparms.html">illparms</a></span><span class="op">(</span><span class="va">cyan_saem_full</span><span class="op">[</span><span class="fl">2</span><span class="op">:</span><span class="fl">4</span>, <span class="op">]</span><span class="op">)</span>,</span> +<span> cluster <span class="op">=</span> <span class="va">cl</span><span class="op">)</span></span></code></pre></div> +<div class="sourceCode" id="cb20"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/status.html">status</a></span><span class="op">(</span><span class="va">f_saem_2</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">const</th> +<th align="left">tc</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">fomc_path_2</td> +<td align="left">OK</td> +<td align="left">FO</td> +</tr> +<tr class="even"> +<td align="left">dfop_path_2</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="odd"> +<td align="left">sforb_path_2</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +</tbody> +</table> +<p>The hierarchical fits for the alternative pathway completed +successfully.</p> +<div class="sourceCode" id="cb21"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/illparms.html">illparms</a></span><span class="op">(</span><span class="va">f_saem_2</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<colgroup> +<col width="14%"> +<col width="42%"> +<col width="42%"> +</colgroup> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">const</th> +<th align="left">tc</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">fomc_path_2</td> +<td align="left">sd(f_JCZ38_qlogis), sd(f_JSE76_qlogis)</td> +<td align="left">NA</td> +</tr> +<tr class="even"> +<td align="left">dfop_path_2</td> +<td align="left">sd(f_JCZ38_qlogis), sd(f_JSE76_qlogis)</td> +<td align="left">sd(f_JCZ38_qlogis), sd(f_JSE76_qlogis)</td> +</tr> +<tr class="odd"> +<td align="left">sforb_path_2</td> +<td align="left">sd(f_JCZ38_qlogis), sd(f_JSE76_qlogis)</td> +<td align="left">sd(f_JCZ38_qlogis), sd(f_JSE76_qlogis)</td> +</tr> +</tbody> +</table> +<p>In both fits, the random effects for the formation fractions for the +pathways from JCZ38 to JSE76, and for the reverse pathway from JSE76 to +JCZ38 are ill-defined.</p> +<div class="sourceCode" id="cb22"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/stats/anova.html" class="external-link">anova</a></span><span class="op">(</span><span class="va">f_saem_2</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span>digits <span class="op">=</span> <span class="fl">1</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="right">npar</th> +<th align="right">AIC</th> +<th align="right">BIC</th> +<th align="right">Lik</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">fomc_path_2 const</td> +<td align="right">20</td> +<td align="right">2308.3</td> +<td align="right">2300.5</td> +<td align="right">-1134.2</td> +</tr> +<tr class="even"> +<td align="left">fomc_path_2 tc</td> +<td align="right">21</td> +<td align="right">2248.3</td> +<td align="right">2240.1</td> +<td align="right">-1103.2</td> +</tr> +<tr class="odd"> +<td align="left">dfop_path_2 const</td> +<td align="right">22</td> +<td align="right">2289.6</td> +<td align="right">2281.0</td> +<td align="right">-1122.8</td> +</tr> +<tr class="even"> +<td align="left">sforb_path_2 const</td> +<td align="right">22</td> +<td align="right">2284.1</td> +<td align="right">2275.5</td> +<td align="right">-1120.0</td> +</tr> +<tr class="odd"> +<td align="left">dfop_path_2 tc</td> +<td align="right">22</td> +<td align="right">2234.4</td> +<td align="right">2225.8</td> +<td align="right">-1095.2</td> +</tr> +<tr class="even"> +<td align="left">sforb_path_2 tc</td> +<td align="right">22</td> +<td align="right">2240.4</td> +<td align="right">2231.8</td> +<td align="right">-1098.2</td> +</tr> +</tbody> +</table> +<p>The variants using the biexponential models DFOP and SFORB for the +parent compound and the two-component error model give the lowest AIC +and BIC values and are plotted below. Compared with the original +pathway, the AIC and BIC values indicate a large improvement. This is +confirmed by the plots, which show that the metabolite JCZ38 is fitted +much better with this model.</p> +<div class="sourceCode" id="cb23"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">f_saem_2</span><span class="op">[[</span><span class="st">"fomc_path_2"</span>, <span class="st">"tc"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<div class="figure" style="text-align: center"> +<img src="2022_cyan_pathway_files/figure-html/unnamed-chunk-11-1.png" alt="FOMC pathway fit with two-component error, alternative pathway" width="700"><p class="caption"> +FOMC pathway fit with two-component error, alternative pathway +</p> +</div> +<div class="sourceCode" id="cb24"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">f_saem_2</span><span class="op">[[</span><span class="st">"dfop_path_2"</span>, <span class="st">"tc"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<div class="figure" style="text-align: center"> +<img src="2022_cyan_pathway_files/figure-html/unnamed-chunk-12-1.png" alt="DFOP pathway fit with two-component error, alternative pathway" width="700"><p class="caption"> +DFOP pathway fit with two-component error, alternative pathway +</p> +</div> +<div class="sourceCode" id="cb25"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">f_saem_2</span><span class="op">[[</span><span class="st">"sforb_path_2"</span>, <span class="st">"tc"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<div class="figure" style="text-align: center"> +<img src="2022_cyan_pathway_files/figure-html/unnamed-chunk-13-1.png" alt="SFORB pathway fit with two-component error, alternative pathway" width="700"><p class="caption"> +SFORB pathway fit with two-component error, alternative pathway +</p> +</div> +</div> +<div class="section level3"> +<h3 id="refinement-of-alternative-pathway-fits">Refinement of alternative pathway fits<a class="anchor" aria-label="anchor" href="#refinement-of-alternative-pathway-fits"></a> +</h3> +<p>All ill-defined random effects that were identified in the parent +only fits and in the above pathway fits, are excluded for the final +evaluations below. For this purpose, a list of character vectors is +created below that can be indexed by row and column indices, and which +contains the degradation parameter names for which random effects should +be excluded for each of the hierarchical fits contained in +<code>f_saem_2</code>.</p> +<div class="sourceCode" id="cb26"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">no_ranef</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/matrix.html" class="external-link">matrix</a></span><span class="op">(</span><span class="fu"><a href="https://rdrr.io/r/base/list.html" class="external-link">list</a></span><span class="op">(</span><span class="op">)</span>, nrow <span class="op">=</span> <span class="fl">3</span>, ncol <span class="op">=</span> <span class="fl">2</span>, dimnames <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/dimnames.html" class="external-link">dimnames</a></span><span class="op">(</span><span class="va">f_saem_2</span><span class="op">)</span><span class="op">)</span></span> +<span><span class="va">no_ranef</span><span class="op">[[</span><span class="st">"fomc_path_2"</span>, <span class="st">"const"</span><span class="op">]</span><span class="op">]</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"log_beta"</span>, <span class="st">"f_JCZ38_qlogis"</span>, <span class="st">"f_JSE76_qlogis"</span><span class="op">)</span></span> +<span><span class="va">no_ranef</span><span class="op">[[</span><span class="st">"fomc_path_2"</span>, <span class="st">"tc"</span><span class="op">]</span><span class="op">]</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"cyan_0"</span>, <span class="st">"f_JCZ38_qlogis"</span>, <span class="st">"f_JSE76_qlogis"</span><span class="op">)</span></span> +<span><span class="va">no_ranef</span><span class="op">[[</span><span class="st">"dfop_path_2"</span>, <span class="st">"const"</span><span class="op">]</span><span class="op">]</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"cyan_0"</span>, <span class="st">"f_JCZ38_qlogis"</span>, <span class="st">"f_JSE76_qlogis"</span><span class="op">)</span></span> +<span><span class="va">no_ranef</span><span class="op">[[</span><span class="st">"dfop_path_2"</span>, <span class="st">"tc"</span><span class="op">]</span><span class="op">]</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"cyan_0"</span>, <span class="st">"log_k1"</span>, <span class="st">"f_JCZ38_qlogis"</span>, <span class="st">"f_JSE76_qlogis"</span><span class="op">)</span></span> +<span><span class="va">no_ranef</span><span class="op">[[</span><span class="st">"sforb_path_2"</span>, <span class="st">"const"</span><span class="op">]</span><span class="op">]</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"cyan_free_0"</span>,</span> +<span> <span class="st">"f_JCZ38_qlogis"</span>, <span class="st">"f_JSE76_qlogis"</span><span class="op">)</span></span> +<span><span class="va">no_ranef</span><span class="op">[[</span><span class="st">"sforb_path_2"</span>, <span class="st">"tc"</span><span class="op">]</span><span class="op">]</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"cyan_free_0"</span>, <span class="st">"log_k_cyan_free_bound"</span>,</span> +<span> <span class="st">"f_JCZ38_qlogis"</span>, <span class="st">"f_JSE76_qlogis"</span><span class="op">)</span></span> +<span><span class="fu"><a href="https://rdrr.io/r/parallel/clusterApply.html" class="external-link">clusterExport</a></span><span class="op">(</span><span class="va">cl</span>, <span class="st">"no_ranef"</span><span class="op">)</span></span> +<span></span> +<span><span class="va">f_saem_3</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/stats/update.html" class="external-link">update</a></span><span class="op">(</span><span class="va">f_saem_2</span>,</span> +<span> no_random_effect <span class="op">=</span> <span class="va">no_ranef</span>,</span> +<span> cluster <span class="op">=</span> <span class="va">cl</span><span class="op">)</span></span></code></pre></div> +<div class="sourceCode" id="cb27"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/status.html">status</a></span><span class="op">(</span><span class="va">f_saem_3</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">const</th> +<th align="left">tc</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">fomc_path_2</td> +<td align="left">E</td> +<td align="left">Fth</td> +</tr> +<tr class="even"> +<td align="left">dfop_path_2</td> +<td align="left">Fth</td> +<td align="left">Fth</td> +</tr> +<tr class="odd"> +<td align="left">sforb_path_2</td> +<td align="left">Fth</td> +<td align="left">Fth</td> +</tr> +</tbody> +</table> +<p>With the exception of the FOMC pathway fit with constant variance, +all updated fits completed successfully. However, the Fisher Information +Matrix for the fixed effects (Fth) could not be inverted, so no +confidence intervals for the optimised parameters are available.</p> +<div class="sourceCode" id="cb28"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/illparms.html">illparms</a></span><span class="op">(</span><span class="va">f_saem_3</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">const</th> +<th align="left">tc</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">fomc_path_2</td> +<td align="left">E</td> +<td align="left"></td> +</tr> +<tr class="even"> +<td align="left">dfop_path_2</td> +<td align="left"></td> +<td align="left"></td> +</tr> +<tr class="odd"> +<td align="left">sforb_path_2</td> +<td align="left"></td> +<td align="left"></td> +</tr> +</tbody> +</table> +<div class="sourceCode" id="cb29"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/stats/anova.html" class="external-link">anova</a></span><span class="op">(</span><span class="va">f_saem_3</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span>digits <span class="op">=</span> <span class="fl">1</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="right">npar</th> +<th align="right">AIC</th> +<th align="right">BIC</th> +<th align="right">Lik</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">fomc_path_2 tc</td> +<td align="right">19</td> +<td align="right">2250.9</td> +<td align="right">2243.5</td> +<td align="right">-1106.5</td> +</tr> +<tr class="even"> +<td align="left">dfop_path_2 const</td> +<td align="right">20</td> +<td align="right">2281.7</td> +<td align="right">2273.9</td> +<td align="right">-1120.8</td> +</tr> +<tr class="odd"> +<td align="left">sforb_path_2 const</td> +<td align="right">20</td> +<td align="right">2279.5</td> +<td align="right">2271.7</td> +<td align="right">-1119.7</td> +</tr> +<tr class="even"> +<td align="left">dfop_path_2 tc</td> +<td align="right">20</td> +<td align="right">2231.5</td> +<td align="right">2223.7</td> +<td align="right">-1095.8</td> +</tr> +<tr class="odd"> +<td align="left">sforb_path_2 tc</td> +<td align="right">20</td> +<td align="right">2235.7</td> +<td align="right">2227.9</td> +<td align="right">-1097.9</td> +</tr> +</tbody> +</table> +<p>While the AIC and BIC values of the best fit (DFOP pathway fit with +two-component error) are lower than in the previous fits with the +alternative pathway, the practical value of these refined evaluations is +limited as no confidence intervals are obtained.</p> +</div> +</div> +<div class="section level2"> +<h2 id="conclusion">Conclusion<a class="anchor" aria-label="anchor" href="#conclusion"></a> +</h2> +<p>It was demonstrated that a relatively complex transformation pathway +with parallel formation of two primary metabolites and one secondary +metabolite can be fitted even if the data in the individual datasets are +quite different and partly only cover the formation phase.</p> +<p>The run times of the pathway fits were several hours, limiting the +practical feasibility of iterative refinements based on ill-defined +parameters and of alternative checks of parameter identifiability based +on multistart runs.</p> +</div> +<div class="section level2"> +<h2 id="acknowledgements">Acknowledgements<a class="anchor" aria-label="anchor" href="#acknowledgements"></a> +</h2> +<p>The helpful comments by Janina Wöltjen of the German Environment +Agency are gratefully acknowledged.</p> +</div> +<div class="section level2"> +<h2 id="appendix">Appendix<a class="anchor" aria-label="anchor" href="#appendix"></a> +</h2> +<div class="section level3"> +<h3 id="plots-of-fits-that-were-not-refined-further">Plots of fits that were not refined further<a class="anchor" aria-label="anchor" href="#plots-of-fits-that-were-not-refined-further"></a> +</h3> +<div class="sourceCode" id="cb30"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">f_saem_1</span><span class="op">[[</span><span class="st">"sfo_path_1"</span>, <span class="st">"tc"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<div class="figure" style="text-align: center"> +<img src="2022_cyan_pathway_files/figure-html/unnamed-chunk-17-1.png" alt="SFO pathway fit with two-component error" width="700"><p class="caption"> +SFO pathway fit with two-component error +</p> +</div> +<div class="sourceCode" id="cb31"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">f_saem_1</span><span class="op">[[</span><span class="st">"fomc_path_1"</span>, <span class="st">"tc"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<div class="figure" style="text-align: center"> +<img src="2022_cyan_pathway_files/figure-html/unnamed-chunk-18-1.png" alt="FOMC pathway fit with two-component error" width="700"><p class="caption"> +FOMC pathway fit with two-component error +</p> +</div> +<div class="sourceCode" id="cb32"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">f_saem_1</span><span class="op">[[</span><span class="st">"sforb_path_1"</span>, <span class="st">"tc"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<div class="figure" style="text-align: center"> +<img src="2022_cyan_pathway_files/figure-html/unnamed-chunk-19-1.png" alt="HS pathway fit with two-component error" width="700"><p class="caption"> +HS pathway fit with two-component error +</p> +</div> +</div> +<div class="section level3"> +<h3 id="hierarchical-fit-listings">Hierarchical fit listings<a class="anchor" aria-label="anchor" href="#hierarchical-fit-listings"></a> +</h3> +<div class="section level4"> +<h4 id="pathway-1">Pathway 1<a class="anchor" aria-label="anchor" href="#pathway-1"></a> +</h4> +<caption> +Hierarchical SFO path 1 fit with constant variance +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 10:07:38 2023 +Date of summary: Sat Jan 28 11:22:29 2023 + +Equations: +d_cyan/dt = - k_cyan * cyan +d_JCZ38/dt = + f_cyan_to_JCZ38 * k_cyan * cyan - k_JCZ38 * JCZ38 +d_J9Z38/dt = + f_cyan_to_J9Z38 * k_cyan * cyan - k_J9Z38 * J9Z38 +d_JSE76/dt = + f_JCZ38_to_JSE76 * k_JCZ38 * JCZ38 - k_JSE76 * JSE76 + +Data: +433 observations of 4 variable(s) grouped in 5 datasets + +Model predictions using solution type deSolve + +Fitted in 1088.473 s +Using 300, 100 iterations and 10 chains + +Variance model: Constant variance + +Starting values for degradation parameters: + cyan_0 log_k_cyan log_k_JCZ38 log_k_J9Z38 log_k_JSE76 + 95.3304 -3.8459 -3.1305 -5.0678 -5.3196 + f_cyan_ilr_1 f_cyan_ilr_2 f_JCZ38_qlogis + 0.8158 22.5404 10.4289 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + cyan_0 log_k_cyan log_k_JCZ38 log_k_J9Z38 log_k_JSE76 +cyan_0 4.797 0.0000 0.000 0.000 0.0000 +log_k_cyan 0.000 0.9619 0.000 0.000 0.0000 +log_k_JCZ38 0.000 0.0000 2.139 0.000 0.0000 +log_k_J9Z38 0.000 0.0000 0.000 1.639 0.0000 +log_k_JSE76 0.000 0.0000 0.000 0.000 0.7894 +f_cyan_ilr_1 0.000 0.0000 0.000 0.000 0.0000 +f_cyan_ilr_2 0.000 0.0000 0.000 0.000 0.0000 +f_JCZ38_qlogis 0.000 0.0000 0.000 0.000 0.0000 + f_cyan_ilr_1 f_cyan_ilr_2 f_JCZ38_qlogis +cyan_0 0.0000 0.000 0.00 +log_k_cyan 0.0000 0.000 0.00 +log_k_JCZ38 0.0000 0.000 0.00 +log_k_J9Z38 0.0000 0.000 0.00 +log_k_JSE76 0.0000 0.000 0.00 +f_cyan_ilr_1 0.7714 0.000 0.00 +f_cyan_ilr_2 0.0000 8.684 0.00 +f_JCZ38_qlogis 0.0000 0.000 13.48 + +Starting values for error model parameters: +a.1 + 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 2693 2687 -1330 + +Optimised parameters: + est. lower upper +cyan_0 95.0946 NA NA +log_k_cyan -3.8544 NA NA +log_k_JCZ38 -3.0402 NA NA +log_k_J9Z38 -5.0109 NA NA +log_k_JSE76 -5.2857 NA NA +f_cyan_ilr_1 0.8069 NA NA +f_cyan_ilr_2 16.6623 NA NA +f_JCZ38_qlogis 1.3602 NA NA +a.1 4.8326 NA NA +SD.log_k_cyan 0.5842 NA NA +SD.log_k_JCZ38 1.2680 NA NA +SD.log_k_J9Z38 0.3626 NA NA +SD.log_k_JSE76 0.5244 NA NA +SD.f_cyan_ilr_1 0.2752 NA NA +SD.f_cyan_ilr_2 2.3556 NA NA +SD.f_JCZ38_qlogis 0.2400 NA NA + +Correlation is not available + +Random effects: + est. lower upper +SD.log_k_cyan 0.5842 NA NA +SD.log_k_JCZ38 1.2680 NA NA +SD.log_k_J9Z38 0.3626 NA NA +SD.log_k_JSE76 0.5244 NA NA +SD.f_cyan_ilr_1 0.2752 NA NA +SD.f_cyan_ilr_2 2.3556 NA NA +SD.f_JCZ38_qlogis 0.2400 NA NA + +Variance model: + est. lower upper +a.1 4.833 NA NA + +Backtransformed parameters: + est. lower upper +cyan_0 95.094581 NA NA +k_cyan 0.021186 NA NA +k_JCZ38 0.047825 NA NA +k_J9Z38 0.006665 NA NA +k_JSE76 0.005063 NA NA +f_cyan_to_JCZ38 0.757885 NA NA +f_cyan_to_J9Z38 0.242115 NA NA +f_JCZ38_to_JSE76 0.795792 NA NA + +Resulting formation fractions: + ff +cyan_JCZ38 7.579e-01 +cyan_J9Z38 2.421e-01 +cyan_sink 5.877e-10 +JCZ38_JSE76 7.958e-01 +JCZ38_sink 2.042e-01 + +Estimated disappearance times: + DT50 DT90 +cyan 32.72 108.68 +JCZ38 14.49 48.15 +J9Z38 103.99 345.46 +JSE76 136.90 454.76 + +</code></pre> +<p></p> +<caption> +Hierarchical SFO path 1 fit with two-component error +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 10:08:17 2023 +Date of summary: Sat Jan 28 11:22:29 2023 + +Equations: +d_cyan/dt = - k_cyan * cyan +d_JCZ38/dt = + f_cyan_to_JCZ38 * k_cyan * cyan - k_JCZ38 * JCZ38 +d_J9Z38/dt = + f_cyan_to_J9Z38 * k_cyan * cyan - k_J9Z38 * J9Z38 +d_JSE76/dt = + f_JCZ38_to_JSE76 * k_JCZ38 * JCZ38 - k_JSE76 * JSE76 + +Data: +433 observations of 4 variable(s) grouped in 5 datasets + +Model predictions using solution type deSolve + +Fitted in 1127.552 s +Using 300, 100 iterations and 10 chains + +Variance model: Two-component variance function + +Starting values for degradation parameters: + cyan_0 log_k_cyan log_k_JCZ38 log_k_J9Z38 log_k_JSE76 + 96.0039 -3.8907 -3.1276 -5.0069 -4.9367 + f_cyan_ilr_1 f_cyan_ilr_2 f_JCZ38_qlogis + 0.7937 20.0030 15.1336 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + cyan_0 log_k_cyan log_k_JCZ38 log_k_J9Z38 log_k_JSE76 +cyan_0 4.859 0.000 0.00 0.00 0.0000 +log_k_cyan 0.000 0.962 0.00 0.00 0.0000 +log_k_JCZ38 0.000 0.000 2.04 0.00 0.0000 +log_k_J9Z38 0.000 0.000 0.00 1.72 0.0000 +log_k_JSE76 0.000 0.000 0.00 0.00 0.9076 +f_cyan_ilr_1 0.000 0.000 0.00 0.00 0.0000 +f_cyan_ilr_2 0.000 0.000 0.00 0.00 0.0000 +f_JCZ38_qlogis 0.000 0.000 0.00 0.00 0.0000 + f_cyan_ilr_1 f_cyan_ilr_2 f_JCZ38_qlogis +cyan_0 0.0000 0.000 0.00 +log_k_cyan 0.0000 0.000 0.00 +log_k_JCZ38 0.0000 0.000 0.00 +log_k_J9Z38 0.0000 0.000 0.00 +log_k_JSE76 0.0000 0.000 0.00 +f_cyan_ilr_1 0.7598 0.000 0.00 +f_cyan_ilr_2 0.0000 7.334 0.00 +f_JCZ38_qlogis 0.0000 0.000 11.78 + +Starting values for error model parameters: +a.1 b.1 + 1 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 2658 2651 -1312 + +Optimised parameters: + est. lower upper +cyan_0 94.72923 NA NA +log_k_cyan -3.91670 NA NA +log_k_JCZ38 -3.12917 NA NA +log_k_J9Z38 -5.06070 NA NA +log_k_JSE76 -5.09254 NA NA +f_cyan_ilr_1 0.81116 NA NA +f_cyan_ilr_2 39.97850 NA NA +f_JCZ38_qlogis 3.09728 NA NA +a.1 3.95044 NA NA +b.1 0.07998 NA NA +SD.log_k_cyan 0.58855 NA NA +SD.log_k_JCZ38 1.29753 NA NA +SD.log_k_J9Z38 0.62851 NA NA +SD.log_k_JSE76 0.37235 NA NA +SD.f_cyan_ilr_1 0.37346 NA NA +SD.f_cyan_ilr_2 1.41667 NA NA +SD.f_JCZ38_qlogis 1.81467 NA NA + +Correlation is not available + +Random effects: + est. lower upper +SD.log_k_cyan 0.5886 NA NA +SD.log_k_JCZ38 1.2975 NA NA +SD.log_k_J9Z38 0.6285 NA NA +SD.log_k_JSE76 0.3724 NA NA +SD.f_cyan_ilr_1 0.3735 NA NA +SD.f_cyan_ilr_2 1.4167 NA NA +SD.f_JCZ38_qlogis 1.8147 NA NA + +Variance model: + est. lower upper +a.1 3.95044 NA NA +b.1 0.07998 NA NA + +Backtransformed parameters: + est. lower upper +cyan_0 94.729229 NA NA +k_cyan 0.019907 NA NA +k_JCZ38 0.043754 NA NA +k_J9Z38 0.006341 NA NA +k_JSE76 0.006142 NA NA +f_cyan_to_JCZ38 0.758991 NA NA +f_cyan_to_J9Z38 0.241009 NA NA +f_JCZ38_to_JSE76 0.956781 NA NA + +Resulting formation fractions: + ff +cyan_JCZ38 0.75899 +cyan_J9Z38 0.24101 +cyan_sink 0.00000 +JCZ38_JSE76 0.95678 +JCZ38_sink 0.04322 + +Estimated disappearance times: + DT50 DT90 +cyan 34.82 115.67 +JCZ38 15.84 52.63 +J9Z38 109.31 363.12 +JSE76 112.85 374.87 + +</code></pre> +<p></p> +<caption> +Hierarchical FOMC path 1 fit with constant variance +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 10:09:12 2023 +Date of summary: Sat Jan 28 11:22:29 2023 + +Equations: +d_cyan/dt = - (alpha/beta) * 1/((time/beta) + 1) * cyan +d_JCZ38/dt = + f_cyan_to_JCZ38 * (alpha/beta) * 1/((time/beta) + 1) * + cyan - k_JCZ38 * JCZ38 +d_J9Z38/dt = + f_cyan_to_J9Z38 * (alpha/beta) * 1/((time/beta) + 1) * + cyan - k_J9Z38 * J9Z38 +d_JSE76/dt = + f_JCZ38_to_JSE76 * k_JCZ38 * JCZ38 - k_JSE76 * JSE76 + +Data: +433 observations of 4 variable(s) grouped in 5 datasets + +Model predictions using solution type deSolve + +Fitted in 1182.258 s +Using 300, 100 iterations and 10 chains + +Variance model: Constant variance + +Starting values for degradation parameters: + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 + 101.2314 -3.3680 -5.1108 -5.9416 0.7144 + f_cyan_ilr_2 f_JCZ38_qlogis log_alpha log_beta + 7.3870 15.7604 -0.1791 2.9811 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 +cyan_0 5.416 0.000 0.0 0.000 0.0000 +log_k_JCZ38 0.000 2.439 0.0 0.000 0.0000 +log_k_J9Z38 0.000 0.000 1.7 0.000 0.0000 +log_k_JSE76 0.000 0.000 0.0 1.856 0.0000 +f_cyan_ilr_1 0.000 0.000 0.0 0.000 0.7164 +f_cyan_ilr_2 0.000 0.000 0.0 0.000 0.0000 +f_JCZ38_qlogis 0.000 0.000 0.0 0.000 0.0000 +log_alpha 0.000 0.000 0.0 0.000 0.0000 +log_beta 0.000 0.000 0.0 0.000 0.0000 + f_cyan_ilr_2 f_JCZ38_qlogis log_alpha log_beta +cyan_0 0.00 0.00 0.0000 0.0000 +log_k_JCZ38 0.00 0.00 0.0000 0.0000 +log_k_J9Z38 0.00 0.00 0.0000 0.0000 +log_k_JSE76 0.00 0.00 0.0000 0.0000 +f_cyan_ilr_1 0.00 0.00 0.0000 0.0000 +f_cyan_ilr_2 12.33 0.00 0.0000 0.0000 +f_JCZ38_qlogis 0.00 20.42 0.0000 0.0000 +log_alpha 0.00 0.00 0.4144 0.0000 +log_beta 0.00 0.00 0.0000 0.5077 + +Starting values for error model parameters: +a.1 + 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 2428 2421 -1196 + +Optimised parameters: + est. lower upper +cyan_0 101.0225 98.306270 103.7387 +log_k_JCZ38 -3.3786 -4.770657 -1.9866 +log_k_J9Z38 -5.2603 -5.902085 -4.6186 +log_k_JSE76 -6.1427 -7.318336 -4.9671 +f_cyan_ilr_1 0.7437 0.421215 1.0663 +f_cyan_ilr_2 0.9108 0.267977 1.5537 +f_JCZ38_qlogis 2.0487 0.524897 3.5724 +log_alpha -0.2268 -0.618049 0.1644 +log_beta 2.8986 2.700701 3.0964 +a.1 3.4058 3.169913 3.6416 +SD.cyan_0 2.5279 0.454190 4.6016 +SD.log_k_JCZ38 1.5636 0.572824 2.5543 +SD.log_k_J9Z38 0.5316 -0.004405 1.0677 +SD.log_k_JSE76 0.9903 0.106325 1.8742 +SD.f_cyan_ilr_1 0.3464 0.112066 0.5807 +SD.f_cyan_ilr_2 0.2804 -0.393900 0.9546 +SD.f_JCZ38_qlogis 0.9416 -0.152986 2.0362 +SD.log_alpha 0.4273 0.161044 0.6936 + +Correlation: + cyan_0 l__JCZ3 l__J9Z3 l__JSE7 f_cy__1 f_cy__2 f_JCZ38 log_lph +log_k_JCZ38 -0.0156 +log_k_J9Z38 -0.0493 0.0073 +log_k_JSE76 -0.0329 0.0018 0.0069 +f_cyan_ilr_1 -0.0086 0.0180 -0.1406 0.0012 +f_cyan_ilr_2 -0.2629 0.0779 0.2826 0.0274 0.0099 +f_JCZ38_qlogis 0.0713 -0.0747 -0.0505 0.1169 -0.1022 -0.4893 +log_alpha -0.0556 0.0120 0.0336 0.0193 0.0036 0.0840 -0.0489 +log_beta -0.2898 0.0460 0.1305 0.0768 0.0190 0.4071 -0.1981 0.2772 + +Random effects: + est. lower upper +SD.cyan_0 2.5279 0.454190 4.6016 +SD.log_k_JCZ38 1.5636 0.572824 2.5543 +SD.log_k_J9Z38 0.5316 -0.004405 1.0677 +SD.log_k_JSE76 0.9903 0.106325 1.8742 +SD.f_cyan_ilr_1 0.3464 0.112066 0.5807 +SD.f_cyan_ilr_2 0.2804 -0.393900 0.9546 +SD.f_JCZ38_qlogis 0.9416 -0.152986 2.0362 +SD.log_alpha 0.4273 0.161044 0.6936 + +Variance model: + est. lower upper +a.1 3.406 3.17 3.642 + +Backtransformed parameters: + est. lower upper +cyan_0 1.010e+02 9.831e+01 1.037e+02 +k_JCZ38 3.409e-02 8.475e-03 1.372e-01 +k_J9Z38 5.194e-03 2.734e-03 9.867e-03 +k_JSE76 2.149e-03 6.633e-04 6.963e-03 +f_cyan_to_JCZ38 6.481e-01 NA NA +f_cyan_to_J9Z38 2.264e-01 NA NA +f_JCZ38_to_JSE76 8.858e-01 6.283e-01 9.727e-01 +alpha 7.971e-01 5.390e-01 1.179e+00 +beta 1.815e+01 1.489e+01 2.212e+01 + +Resulting formation fractions: + ff +cyan_JCZ38 0.6481 +cyan_J9Z38 0.2264 +cyan_sink 0.1255 +JCZ38_JSE76 0.8858 +JCZ38_sink 0.1142 + +Estimated disappearance times: + DT50 DT90 DT50back +cyan 25.15 308.01 92.72 +JCZ38 20.33 67.54 NA +J9Z38 133.46 443.35 NA +JSE76 322.53 1071.42 NA + +</code></pre> +<p></p> +<caption> +Hierarchical FOMC path 1 fit with two-component error +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 10:09:18 2023 +Date of summary: Sat Jan 28 11:22:29 2023 + +Equations: +d_cyan/dt = - (alpha/beta) * 1/((time/beta) + 1) * cyan +d_JCZ38/dt = + f_cyan_to_JCZ38 * (alpha/beta) * 1/((time/beta) + 1) * + cyan - k_JCZ38 * JCZ38 +d_J9Z38/dt = + f_cyan_to_J9Z38 * (alpha/beta) * 1/((time/beta) + 1) * + cyan - k_J9Z38 * J9Z38 +d_JSE76/dt = + f_JCZ38_to_JSE76 * k_JCZ38 * JCZ38 - k_JSE76 * JSE76 + +Data: +433 observations of 4 variable(s) grouped in 5 datasets + +Model predictions using solution type deSolve + +Fitted in 1188.041 s +Using 300, 100 iterations and 10 chains + +Variance model: Two-component variance function + +Starting values for degradation parameters: + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 + 101.13827 -3.32493 -5.08921 -5.93478 0.71330 + f_cyan_ilr_2 f_JCZ38_qlogis log_alpha log_beta + 10.05989 12.79248 -0.09621 3.10646 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 +cyan_0 5.643 0.000 0.000 0.00 0.0000 +log_k_JCZ38 0.000 2.319 0.000 0.00 0.0000 +log_k_J9Z38 0.000 0.000 1.731 0.00 0.0000 +log_k_JSE76 0.000 0.000 0.000 1.86 0.0000 +f_cyan_ilr_1 0.000 0.000 0.000 0.00 0.7186 +f_cyan_ilr_2 0.000 0.000 0.000 0.00 0.0000 +f_JCZ38_qlogis 0.000 0.000 0.000 0.00 0.0000 +log_alpha 0.000 0.000 0.000 0.00 0.0000 +log_beta 0.000 0.000 0.000 0.00 0.0000 + f_cyan_ilr_2 f_JCZ38_qlogis log_alpha log_beta +cyan_0 0.00 0.00 0.0000 0.0000 +log_k_JCZ38 0.00 0.00 0.0000 0.0000 +log_k_J9Z38 0.00 0.00 0.0000 0.0000 +log_k_JSE76 0.00 0.00 0.0000 0.0000 +f_cyan_ilr_1 0.00 0.00 0.0000 0.0000 +f_cyan_ilr_2 12.49 0.00 0.0000 0.0000 +f_JCZ38_qlogis 0.00 20.19 0.0000 0.0000 +log_alpha 0.00 0.00 0.3142 0.0000 +log_beta 0.00 0.00 0.0000 0.7331 + +Starting values for error model parameters: +a.1 b.1 + 1 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 2423 2416 -1193 + +Optimised parameters: + est. lower upper +cyan_0 100.57649 NA NA +log_k_JCZ38 -3.46250 NA NA +log_k_J9Z38 -5.24442 NA NA +log_k_JSE76 -5.75229 NA NA +f_cyan_ilr_1 0.68480 NA NA +f_cyan_ilr_2 0.61670 NA NA +f_JCZ38_qlogis 87.97407 NA NA +log_alpha -0.15699 NA NA +log_beta 3.01540 NA NA +a.1 3.11518 NA NA +b.1 0.04445 NA NA +SD.log_k_JCZ38 1.40732 NA NA +SD.log_k_J9Z38 0.56510 NA NA +SD.log_k_JSE76 0.72067 NA NA +SD.f_cyan_ilr_1 0.31199 NA NA +SD.f_cyan_ilr_2 0.36894 NA NA +SD.f_JCZ38_qlogis 6.92892 NA NA +SD.log_alpha 0.25662 NA NA +SD.log_beta 0.35845 NA NA + +Correlation is not available + +Random effects: + est. lower upper +SD.log_k_JCZ38 1.4073 NA NA +SD.log_k_J9Z38 0.5651 NA NA +SD.log_k_JSE76 0.7207 NA NA +SD.f_cyan_ilr_1 0.3120 NA NA +SD.f_cyan_ilr_2 0.3689 NA NA +SD.f_JCZ38_qlogis 6.9289 NA NA +SD.log_alpha 0.2566 NA NA +SD.log_beta 0.3585 NA NA + +Variance model: + est. lower upper +a.1 3.11518 NA NA +b.1 0.04445 NA NA + +Backtransformed parameters: + est. lower upper +cyan_0 1.006e+02 NA NA +k_JCZ38 3.135e-02 NA NA +k_J9Z38 5.277e-03 NA NA +k_JSE76 3.175e-03 NA NA +f_cyan_to_JCZ38 5.991e-01 NA NA +f_cyan_to_J9Z38 2.275e-01 NA NA +f_JCZ38_to_JSE76 1.000e+00 NA NA +alpha 8.547e-01 NA NA +beta 2.040e+01 NA NA + +Resulting formation fractions: + ff +cyan_JCZ38 0.5991 +cyan_J9Z38 0.2275 +cyan_sink 0.1734 +JCZ38_JSE76 1.0000 +JCZ38_sink 0.0000 + +Estimated disappearance times: + DT50 DT90 DT50back +cyan 25.50 281.29 84.68 +JCZ38 22.11 73.44 NA +J9Z38 131.36 436.35 NA +JSE76 218.28 725.11 NA + +</code></pre> +<p></p> +<caption> +Hierarchical DFOP path 1 fit with constant variance +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 10:10:30 2023 +Date of summary: Sat Jan 28 11:22:29 2023 + +Equations: +d_cyan/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * + time)) / (g * exp(-k1 * time) + (1 - g) * exp(-k2 * time))) + * cyan +d_JCZ38/dt = + f_cyan_to_JCZ38 * ((k1 * g * exp(-k1 * time) + k2 * (1 - + g) * exp(-k2 * time)) / (g * exp(-k1 * time) + (1 - g) * + exp(-k2 * time))) * cyan - k_JCZ38 * JCZ38 +d_J9Z38/dt = + f_cyan_to_J9Z38 * ((k1 * g * exp(-k1 * time) + k2 * (1 - + g) * exp(-k2 * time)) / (g * exp(-k1 * time) + (1 - g) * + exp(-k2 * time))) * cyan - k_J9Z38 * J9Z38 +d_JSE76/dt = + f_JCZ38_to_JSE76 * k_JCZ38 * JCZ38 - k_JSE76 * JSE76 + +Data: +433 observations of 4 variable(s) grouped in 5 datasets + +Model predictions using solution type deSolve + +Fitted in 1260.905 s +Using 300, 100 iterations and 10 chains + +Variance model: Constant variance + +Starting values for degradation parameters: + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 + 102.0644 -3.4008 -5.0024 -5.8613 0.6855 + f_cyan_ilr_2 f_JCZ38_qlogis log_k1 log_k2 g_qlogis + 1.2365 13.7245 -1.8641 -4.5063 -0.6468 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 +cyan_0 4.466 0.000 0.000 0.000 0.0000 +log_k_JCZ38 0.000 2.382 0.000 0.000 0.0000 +log_k_J9Z38 0.000 0.000 1.595 0.000 0.0000 +log_k_JSE76 0.000 0.000 0.000 1.245 0.0000 +f_cyan_ilr_1 0.000 0.000 0.000 0.000 0.6852 +f_cyan_ilr_2 0.000 0.000 0.000 0.000 0.0000 +f_JCZ38_qlogis 0.000 0.000 0.000 0.000 0.0000 +log_k1 0.000 0.000 0.000 0.000 0.0000 +log_k2 0.000 0.000 0.000 0.000 0.0000 +g_qlogis 0.000 0.000 0.000 0.000 0.0000 + f_cyan_ilr_2 f_JCZ38_qlogis log_k1 log_k2 g_qlogis +cyan_0 0.00 0.00 0.0000 0.0000 0.000 +log_k_JCZ38 0.00 0.00 0.0000 0.0000 0.000 +log_k_J9Z38 0.00 0.00 0.0000 0.0000 0.000 +log_k_JSE76 0.00 0.00 0.0000 0.0000 0.000 +f_cyan_ilr_1 0.00 0.00 0.0000 0.0000 0.000 +f_cyan_ilr_2 1.28 0.00 0.0000 0.0000 0.000 +f_JCZ38_qlogis 0.00 16.11 0.0000 0.0000 0.000 +log_k1 0.00 0.00 0.9866 0.0000 0.000 +log_k2 0.00 0.00 0.0000 0.5953 0.000 +g_qlogis 0.00 0.00 0.0000 0.0000 1.583 + +Starting values for error model parameters: +a.1 + 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 2403 2395 -1182 + +Optimised parameters: + est. lower upper +cyan_0 102.6079 NA NA +log_k_JCZ38 -3.4855 NA NA +log_k_J9Z38 -5.1686 NA NA +log_k_JSE76 -5.6697 NA NA +f_cyan_ilr_1 0.6714 NA NA +f_cyan_ilr_2 0.4986 NA NA +f_JCZ38_qlogis 55.4760 NA NA +log_k1 -1.8409 NA NA +log_k2 -4.4915 NA NA +g_qlogis -0.6403 NA NA +a.1 3.2387 NA NA +SD.log_k_JCZ38 1.4524 NA NA +SD.log_k_J9Z38 0.5151 NA NA +SD.log_k_JSE76 0.6514 NA NA +SD.f_cyan_ilr_1 0.3023 NA NA +SD.f_cyan_ilr_2 0.2959 NA NA +SD.f_JCZ38_qlogis 1.9984 NA NA +SD.log_k1 0.5188 NA NA +SD.log_k2 0.3894 NA NA +SD.g_qlogis 0.8579 NA NA + +Correlation is not available + +Random effects: + est. lower upper +SD.log_k_JCZ38 1.4524 NA NA +SD.log_k_J9Z38 0.5151 NA NA +SD.log_k_JSE76 0.6514 NA NA +SD.f_cyan_ilr_1 0.3023 NA NA +SD.f_cyan_ilr_2 0.2959 NA NA +SD.f_JCZ38_qlogis 1.9984 NA NA +SD.log_k1 0.5188 NA NA +SD.log_k2 0.3894 NA NA +SD.g_qlogis 0.8579 NA NA + +Variance model: + est. lower upper +a.1 3.239 NA NA + +Backtransformed parameters: + est. lower upper +cyan_0 1.026e+02 NA NA +k_JCZ38 3.064e-02 NA NA +k_J9Z38 5.692e-03 NA NA +k_JSE76 3.449e-03 NA NA +f_cyan_to_JCZ38 5.798e-01 NA NA +f_cyan_to_J9Z38 2.243e-01 NA NA +f_JCZ38_to_JSE76 1.000e+00 NA NA +k1 1.587e-01 NA NA +k2 1.120e-02 NA NA +g 3.452e-01 NA NA + +Resulting formation fractions: + ff +cyan_JCZ38 0.5798 +cyan_J9Z38 0.2243 +cyan_sink 0.1958 +JCZ38_JSE76 1.0000 +JCZ38_sink 0.0000 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_k1 DT50_k2 +cyan 25.21 167.73 50.49 4.368 61.87 +JCZ38 22.62 75.15 NA NA NA +J9Z38 121.77 404.50 NA NA NA +JSE76 200.98 667.64 NA NA NA + +</code></pre> +<p></p> +<caption> +Hierarchical DFOP path 1 fit with two-component error +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 10:16:28 2023 +Date of summary: Sat Jan 28 11:22:29 2023 + +Equations: +d_cyan/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * + time)) / (g * exp(-k1 * time) + (1 - g) * exp(-k2 * time))) + * cyan +d_JCZ38/dt = + f_cyan_to_JCZ38 * ((k1 * g * exp(-k1 * time) + k2 * (1 - + g) * exp(-k2 * time)) / (g * exp(-k1 * time) + (1 - g) * + exp(-k2 * time))) * cyan - k_JCZ38 * JCZ38 +d_J9Z38/dt = + f_cyan_to_J9Z38 * ((k1 * g * exp(-k1 * time) + k2 * (1 - + g) * exp(-k2 * time)) / (g * exp(-k1 * time) + (1 - g) * + exp(-k2 * time))) * cyan - k_J9Z38 * J9Z38 +d_JSE76/dt = + f_JCZ38_to_JSE76 * k_JCZ38 * JCZ38 - k_JSE76 * JSE76 + +Data: +433 observations of 4 variable(s) grouped in 5 datasets + +Model predictions using solution type deSolve + +Fitted in 1617.774 s +Using 300, 100 iterations and 10 chains + +Variance model: Two-component variance function + +Starting values for degradation parameters: + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 + 101.3964 -3.3626 -4.9792 -5.8727 0.6814 + f_cyan_ilr_2 f_JCZ38_qlogis log_k1 log_k2 g_qlogis + 6.7799 13.7245 -1.9222 -4.5035 -0.7172 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 +cyan_0 5.317 0.000 0.000 0.000 0.0000 +log_k_JCZ38 0.000 2.272 0.000 0.000 0.0000 +log_k_J9Z38 0.000 0.000 1.633 0.000 0.0000 +log_k_JSE76 0.000 0.000 0.000 1.271 0.0000 +f_cyan_ilr_1 0.000 0.000 0.000 0.000 0.6838 +f_cyan_ilr_2 0.000 0.000 0.000 0.000 0.0000 +f_JCZ38_qlogis 0.000 0.000 0.000 0.000 0.0000 +log_k1 0.000 0.000 0.000 0.000 0.0000 +log_k2 0.000 0.000 0.000 0.000 0.0000 +g_qlogis 0.000 0.000 0.000 0.000 0.0000 + f_cyan_ilr_2 f_JCZ38_qlogis log_k1 log_k2 g_qlogis +cyan_0 0.00 0.00 0.0000 0.0000 0.000 +log_k_JCZ38 0.00 0.00 0.0000 0.0000 0.000 +log_k_J9Z38 0.00 0.00 0.0000 0.0000 0.000 +log_k_JSE76 0.00 0.00 0.0000 0.0000 0.000 +f_cyan_ilr_1 0.00 0.00 0.0000 0.0000 0.000 +f_cyan_ilr_2 11.77 0.00 0.0000 0.0000 0.000 +f_JCZ38_qlogis 0.00 16.11 0.0000 0.0000 0.000 +log_k1 0.00 0.00 0.9496 0.0000 0.000 +log_k2 0.00 0.00 0.0000 0.5846 0.000 +g_qlogis 0.00 0.00 0.0000 0.0000 1.719 + +Starting values for error model parameters: +a.1 b.1 + 1 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 2398 2390 -1179 + +Optimised parameters: + est. lower upper +cyan_0 100.8076 NA NA +log_k_JCZ38 -3.4684 NA NA +log_k_J9Z38 -5.0844 NA NA +log_k_JSE76 -5.5743 NA NA +f_cyan_ilr_1 0.6669 NA NA +f_cyan_ilr_2 0.7912 NA NA +f_JCZ38_qlogis 84.1825 NA NA +log_k1 -2.1671 NA NA +log_k2 -4.5447 NA NA +g_qlogis -0.5631 NA NA +a.1 2.9627 NA NA +b.1 0.0444 NA NA +SD.log_k_JCZ38 1.4044 NA NA +SD.log_k_J9Z38 0.6410 NA NA +SD.log_k_JSE76 0.5391 NA NA +SD.f_cyan_ilr_1 0.3203 NA NA +SD.f_cyan_ilr_2 0.5038 NA NA +SD.f_JCZ38_qlogis 3.5865 NA NA +SD.log_k2 0.3119 NA NA +SD.g_qlogis 0.8276 NA NA + +Correlation is not available + +Random effects: + est. lower upper +SD.log_k_JCZ38 1.4044 NA NA +SD.log_k_J9Z38 0.6410 NA NA +SD.log_k_JSE76 0.5391 NA NA +SD.f_cyan_ilr_1 0.3203 NA NA +SD.f_cyan_ilr_2 0.5038 NA NA +SD.f_JCZ38_qlogis 3.5865 NA NA +SD.log_k2 0.3119 NA NA +SD.g_qlogis 0.8276 NA NA + +Variance model: + est. lower upper +a.1 2.9627 NA NA +b.1 0.0444 NA NA + +Backtransformed parameters: + est. lower upper +cyan_0 1.008e+02 NA NA +k_JCZ38 3.117e-02 NA NA +k_J9Z38 6.193e-03 NA NA +k_JSE76 3.794e-03 NA NA +f_cyan_to_JCZ38 6.149e-01 NA NA +f_cyan_to_J9Z38 2.395e-01 NA NA +f_JCZ38_to_JSE76 1.000e+00 NA NA +k1 1.145e-01 NA NA +k2 1.062e-02 NA NA +g 3.628e-01 NA NA + +Resulting formation fractions: + ff +cyan_JCZ38 0.6149 +cyan_J9Z38 0.2395 +cyan_sink 0.1456 +JCZ38_JSE76 1.0000 +JCZ38_sink 0.0000 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_k1 DT50_k2 +cyan 26.26 174.32 52.47 6.053 65.25 +JCZ38 22.24 73.88 NA NA NA +J9Z38 111.93 371.82 NA NA NA +JSE76 182.69 606.88 NA NA NA + +</code></pre> +<p></p> +<caption> +Hierarchical SFORB path 1 fit with constant variance +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 10:10:49 2023 +Date of summary: Sat Jan 28 11:22:29 2023 + +Equations: +d_cyan_free/dt = - k_cyan_free * cyan_free - k_cyan_free_bound * + cyan_free + k_cyan_bound_free * cyan_bound +d_cyan_bound/dt = + k_cyan_free_bound * cyan_free - k_cyan_bound_free * + cyan_bound +d_JCZ38/dt = + f_cyan_free_to_JCZ38 * k_cyan_free * cyan_free - k_JCZ38 + * JCZ38 +d_J9Z38/dt = + f_cyan_free_to_J9Z38 * k_cyan_free * cyan_free - k_J9Z38 + * J9Z38 +d_JSE76/dt = + f_JCZ38_to_JSE76 * k_JCZ38 * JCZ38 - k_JSE76 * JSE76 + +Data: +433 observations of 4 variable(s) grouped in 5 datasets + +Model predictions using solution type deSolve + +Fitted in 1279.472 s +Using 300, 100 iterations and 10 chains + +Variance model: Constant variance + +Starting values for degradation parameters: + cyan_free_0 log_k_cyan_free log_k_cyan_free_bound + 102.0643 -2.8987 -2.7077 +log_k_cyan_bound_free log_k_JCZ38 log_k_J9Z38 + -3.4717 -3.4008 -5.0024 + log_k_JSE76 f_cyan_ilr_1 f_cyan_ilr_2 + -5.8613 0.6855 1.2366 + f_JCZ38_qlogis + 13.7418 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + cyan_free_0 log_k_cyan_free log_k_cyan_free_bound +cyan_free_0 4.466 0.0000 0.000 +log_k_cyan_free 0.000 0.6158 0.000 +log_k_cyan_free_bound 0.000 0.0000 1.463 +log_k_cyan_bound_free 0.000 0.0000 0.000 +log_k_JCZ38 0.000 0.0000 0.000 +log_k_J9Z38 0.000 0.0000 0.000 +log_k_JSE76 0.000 0.0000 0.000 +f_cyan_ilr_1 0.000 0.0000 0.000 +f_cyan_ilr_2 0.000 0.0000 0.000 +f_JCZ38_qlogis 0.000 0.0000 0.000 + log_k_cyan_bound_free log_k_JCZ38 log_k_J9Z38 log_k_JSE76 +cyan_free_0 0.000 0.000 0.000 0.000 +log_k_cyan_free 0.000 0.000 0.000 0.000 +log_k_cyan_free_bound 0.000 0.000 0.000 0.000 +log_k_cyan_bound_free 1.058 0.000 0.000 0.000 +log_k_JCZ38 0.000 2.382 0.000 0.000 +log_k_J9Z38 0.000 0.000 1.595 0.000 +log_k_JSE76 0.000 0.000 0.000 1.245 +f_cyan_ilr_1 0.000 0.000 0.000 0.000 +f_cyan_ilr_2 0.000 0.000 0.000 0.000 +f_JCZ38_qlogis 0.000 0.000 0.000 0.000 + f_cyan_ilr_1 f_cyan_ilr_2 f_JCZ38_qlogis +cyan_free_0 0.0000 0.00 0.00 +log_k_cyan_free 0.0000 0.00 0.00 +log_k_cyan_free_bound 0.0000 0.00 0.00 +log_k_cyan_bound_free 0.0000 0.00 0.00 +log_k_JCZ38 0.0000 0.00 0.00 +log_k_J9Z38 0.0000 0.00 0.00 +log_k_JSE76 0.0000 0.00 0.00 +f_cyan_ilr_1 0.6852 0.00 0.00 +f_cyan_ilr_2 0.0000 1.28 0.00 +f_JCZ38_qlogis 0.0000 0.00 16.14 + +Starting values for error model parameters: +a.1 + 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 2401 2394 -1181 + +Optimised parameters: + est. lower upper +cyan_free_0 102.7803 NA NA +log_k_cyan_free -2.8068 NA NA +log_k_cyan_free_bound -2.5714 NA NA +log_k_cyan_bound_free -3.4426 NA NA +log_k_JCZ38 -3.4994 NA NA +log_k_J9Z38 -5.1148 NA NA +log_k_JSE76 -5.6335 NA NA +f_cyan_ilr_1 0.6597 NA NA +f_cyan_ilr_2 0.5132 NA NA +f_JCZ38_qlogis 37.2090 NA NA +a.1 3.2367 NA NA +SD.log_k_cyan_free 0.3161 NA NA +SD.log_k_cyan_free_bound 0.8103 NA NA +SD.log_k_cyan_bound_free 0.5554 NA NA +SD.log_k_JCZ38 1.4858 NA NA +SD.log_k_J9Z38 0.5859 NA NA +SD.log_k_JSE76 0.6195 NA NA +SD.f_cyan_ilr_1 0.3118 NA NA +SD.f_cyan_ilr_2 0.3344 NA NA +SD.f_JCZ38_qlogis 0.5518 NA NA + +Correlation is not available + +Random effects: + est. lower upper +SD.log_k_cyan_free 0.3161 NA NA +SD.log_k_cyan_free_bound 0.8103 NA NA +SD.log_k_cyan_bound_free 0.5554 NA NA +SD.log_k_JCZ38 1.4858 NA NA +SD.log_k_J9Z38 0.5859 NA NA +SD.log_k_JSE76 0.6195 NA NA +SD.f_cyan_ilr_1 0.3118 NA NA +SD.f_cyan_ilr_2 0.3344 NA NA +SD.f_JCZ38_qlogis 0.5518 NA NA + +Variance model: + est. lower upper +a.1 3.237 NA NA + +Backtransformed parameters: + est. lower upper +cyan_free_0 1.028e+02 NA NA +k_cyan_free 6.040e-02 NA NA +k_cyan_free_bound 7.643e-02 NA NA +k_cyan_bound_free 3.198e-02 NA NA +k_JCZ38 3.022e-02 NA NA +k_J9Z38 6.007e-03 NA NA +k_JSE76 3.576e-03 NA NA +f_cyan_free_to_JCZ38 5.787e-01 NA NA +f_cyan_free_to_J9Z38 2.277e-01 NA NA +f_JCZ38_to_JSE76 1.000e+00 NA NA + +Estimated Eigenvalues of SFORB model(s): +cyan_b1 cyan_b2 cyan_g +0.15646 0.01235 0.33341 + +Resulting formation fractions: + ff +cyan_free_JCZ38 0.5787 +cyan_free_J9Z38 0.2277 +cyan_free_sink 0.1936 +cyan_free 1.0000 +JCZ38_JSE76 1.0000 +JCZ38_sink 0.0000 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_cyan_b1 DT50_cyan_b2 +cyan 24.48 153.7 46.26 4.43 56.15 +JCZ38 22.94 76.2 NA NA NA +J9Z38 115.39 383.3 NA NA NA +JSE76 193.84 643.9 NA NA NA + +</code></pre> +<p></p> +<caption> +Hierarchical SFORB path 1 fit with two-component error +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 10:17:00 2023 +Date of summary: Sat Jan 28 11:22:29 2023 + +Equations: +d_cyan_free/dt = - k_cyan_free * cyan_free - k_cyan_free_bound * + cyan_free + k_cyan_bound_free * cyan_bound +d_cyan_bound/dt = + k_cyan_free_bound * cyan_free - k_cyan_bound_free * + cyan_bound +d_JCZ38/dt = + f_cyan_free_to_JCZ38 * k_cyan_free * cyan_free - k_JCZ38 + * JCZ38 +d_J9Z38/dt = + f_cyan_free_to_J9Z38 * k_cyan_free * cyan_free - k_J9Z38 + * J9Z38 +d_JSE76/dt = + f_JCZ38_to_JSE76 * k_JCZ38 * JCZ38 - k_JSE76 * JSE76 + +Data: +433 observations of 4 variable(s) grouped in 5 datasets + +Model predictions using solution type deSolve + +Fitted in 1649.941 s +Using 300, 100 iterations and 10 chains + +Variance model: Two-component variance function + +Starting values for degradation parameters: + cyan_free_0 log_k_cyan_free log_k_cyan_free_bound + 101.3964 -2.9881 -2.7949 +log_k_cyan_bound_free log_k_JCZ38 log_k_J9Z38 + -3.4376 -3.3626 -4.9792 + log_k_JSE76 f_cyan_ilr_1 f_cyan_ilr_2 + -5.8727 0.6814 6.8139 + f_JCZ38_qlogis + 13.7419 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + cyan_free_0 log_k_cyan_free log_k_cyan_free_bound +cyan_free_0 5.317 0.0000 0.000 +log_k_cyan_free 0.000 0.7301 0.000 +log_k_cyan_free_bound 0.000 0.0000 1.384 +log_k_cyan_bound_free 0.000 0.0000 0.000 +log_k_JCZ38 0.000 0.0000 0.000 +log_k_J9Z38 0.000 0.0000 0.000 +log_k_JSE76 0.000 0.0000 0.000 +f_cyan_ilr_1 0.000 0.0000 0.000 +f_cyan_ilr_2 0.000 0.0000 0.000 +f_JCZ38_qlogis 0.000 0.0000 0.000 + log_k_cyan_bound_free log_k_JCZ38 log_k_J9Z38 log_k_JSE76 +cyan_free_0 0.000 0.000 0.000 0.000 +log_k_cyan_free 0.000 0.000 0.000 0.000 +log_k_cyan_free_bound 0.000 0.000 0.000 0.000 +log_k_cyan_bound_free 1.109 0.000 0.000 0.000 +log_k_JCZ38 0.000 2.272 0.000 0.000 +log_k_J9Z38 0.000 0.000 1.633 0.000 +log_k_JSE76 0.000 0.000 0.000 1.271 +f_cyan_ilr_1 0.000 0.000 0.000 0.000 +f_cyan_ilr_2 0.000 0.000 0.000 0.000 +f_JCZ38_qlogis 0.000 0.000 0.000 0.000 + f_cyan_ilr_1 f_cyan_ilr_2 f_JCZ38_qlogis +cyan_free_0 0.0000 0.00 0.00 +log_k_cyan_free 0.0000 0.00 0.00 +log_k_cyan_free_bound 0.0000 0.00 0.00 +log_k_cyan_bound_free 0.0000 0.00 0.00 +log_k_JCZ38 0.0000 0.00 0.00 +log_k_J9Z38 0.0000 0.00 0.00 +log_k_JSE76 0.0000 0.00 0.00 +f_cyan_ilr_1 0.6838 0.00 0.00 +f_cyan_ilr_2 0.0000 11.84 0.00 +f_JCZ38_qlogis 0.0000 0.00 16.14 + +Starting values for error model parameters: +a.1 b.1 + 1 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 2400 2392 -1180 + +Optimised parameters: + est. lower upper +cyan_free_0 100.69983 NA NA +log_k_cyan_free -3.11584 NA NA +log_k_cyan_free_bound -3.15216 NA NA +log_k_cyan_bound_free -3.65986 NA NA +log_k_JCZ38 -3.47811 NA NA +log_k_J9Z38 -5.08835 NA NA +log_k_JSE76 -5.55514 NA NA +f_cyan_ilr_1 0.66764 NA NA +f_cyan_ilr_2 0.78329 NA NA +f_JCZ38_qlogis 25.35245 NA NA +a.1 2.99088 NA NA +b.1 0.04346 NA NA +SD.log_k_cyan_free 0.48797 NA NA +SD.log_k_cyan_bound_free 0.27243 NA NA +SD.log_k_JCZ38 1.42450 NA NA +SD.log_k_J9Z38 0.63496 NA NA +SD.log_k_JSE76 0.55951 NA NA +SD.f_cyan_ilr_1 0.32687 NA NA +SD.f_cyan_ilr_2 0.48056 NA NA +SD.f_JCZ38_qlogis 0.43818 NA NA + +Correlation is not available + +Random effects: + est. lower upper +SD.log_k_cyan_free 0.4880 NA NA +SD.log_k_cyan_bound_free 0.2724 NA NA +SD.log_k_JCZ38 1.4245 NA NA +SD.log_k_J9Z38 0.6350 NA NA +SD.log_k_JSE76 0.5595 NA NA +SD.f_cyan_ilr_1 0.3269 NA NA +SD.f_cyan_ilr_2 0.4806 NA NA +SD.f_JCZ38_qlogis 0.4382 NA NA + +Variance model: + est. lower upper +a.1 2.99088 NA NA +b.1 0.04346 NA NA + +Backtransformed parameters: + est. lower upper +cyan_free_0 1.007e+02 NA NA +k_cyan_free 4.434e-02 NA NA +k_cyan_free_bound 4.276e-02 NA NA +k_cyan_bound_free 2.574e-02 NA NA +k_JCZ38 3.087e-02 NA NA +k_J9Z38 6.168e-03 NA NA +k_JSE76 3.868e-03 NA NA +f_cyan_free_to_JCZ38 6.143e-01 NA NA +f_cyan_free_to_J9Z38 2.389e-01 NA NA +f_JCZ38_to_JSE76 1.000e+00 NA NA + +Estimated Eigenvalues of SFORB model(s): +cyan_b1 cyan_b2 cyan_g +0.10161 0.01123 0.36636 + +Resulting formation fractions: + ff +cyan_free_JCZ38 6.143e-01 +cyan_free_J9Z38 2.389e-01 +cyan_free_sink 1.468e-01 +cyan_free 1.000e+00 +JCZ38_JSE76 1.000e+00 +JCZ38_sink 9.763e-12 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_cyan_b1 DT50_cyan_b2 +cyan 25.91 164.4 49.49 6.822 61.72 +JCZ38 22.46 74.6 NA NA NA +J9Z38 112.37 373.3 NA NA NA +JSE76 179.22 595.4 NA NA NA + +</code></pre> +<p></p> +<caption> +Hierarchical HS path 1 fit with constant variance +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 10:11:04 2023 +Date of summary: Sat Jan 28 11:22:29 2023 + +Equations: +d_cyan/dt = - ifelse(time <= tb, k1, k2) * cyan +d_JCZ38/dt = + f_cyan_to_JCZ38 * ifelse(time <= tb, k1, k2) * cyan - + k_JCZ38 * JCZ38 +d_J9Z38/dt = + f_cyan_to_J9Z38 * ifelse(time <= tb, k1, k2) * cyan - + k_J9Z38 * J9Z38 +d_JSE76/dt = + f_JCZ38_to_JSE76 * k_JCZ38 * JCZ38 - k_JSE76 * JSE76 + +Data: +433 observations of 4 variable(s) grouped in 5 datasets + +Model predictions using solution type deSolve + +Fitted in 1294.259 s +Using 300, 100 iterations and 10 chains + +Variance model: Constant variance + +Starting values for degradation parameters: + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 + 102.8738 -3.4490 -4.9348 -5.5989 0.6469 + f_cyan_ilr_2 f_JCZ38_qlogis log_k1 log_k2 log_tb + 1.2854 9.7193 -2.9084 -4.1810 1.7813 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 +cyan_0 5.409 0.00 0.00 0.000 0.0000 +log_k_JCZ38 0.000 2.33 0.00 0.000 0.0000 +log_k_J9Z38 0.000 0.00 1.59 0.000 0.0000 +log_k_JSE76 0.000 0.00 0.00 1.006 0.0000 +f_cyan_ilr_1 0.000 0.00 0.00 0.000 0.6371 +f_cyan_ilr_2 0.000 0.00 0.00 0.000 0.0000 +f_JCZ38_qlogis 0.000 0.00 0.00 0.000 0.0000 +log_k1 0.000 0.00 0.00 0.000 0.0000 +log_k2 0.000 0.00 0.00 0.000 0.0000 +log_tb 0.000 0.00 0.00 0.000 0.0000 + f_cyan_ilr_2 f_JCZ38_qlogis log_k1 log_k2 log_tb +cyan_0 0.000 0.00 0.0000 0.0000 0.0000 +log_k_JCZ38 0.000 0.00 0.0000 0.0000 0.0000 +log_k_J9Z38 0.000 0.00 0.0000 0.0000 0.0000 +log_k_JSE76 0.000 0.00 0.0000 0.0000 0.0000 +f_cyan_ilr_1 0.000 0.00 0.0000 0.0000 0.0000 +f_cyan_ilr_2 2.167 0.00 0.0000 0.0000 0.0000 +f_JCZ38_qlogis 0.000 10.22 0.0000 0.0000 0.0000 +log_k1 0.000 0.00 0.7003 0.0000 0.0000 +log_k2 0.000 0.00 0.0000 0.8928 0.0000 +log_tb 0.000 0.00 0.0000 0.0000 0.6774 + +Starting values for error model parameters: +a.1 + 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 2427 2420 -1194 + +Optimised parameters: + est. lower upper +cyan_0 101.84849 NA NA +log_k_JCZ38 -3.47365 NA NA +log_k_J9Z38 -5.10562 NA NA +log_k_JSE76 -5.60318 NA NA +f_cyan_ilr_1 0.66127 NA NA +f_cyan_ilr_2 0.60283 NA NA +f_JCZ38_qlogis 45.06408 NA NA +log_k1 -3.10124 NA NA +log_k2 -4.39028 NA NA +log_tb 2.32256 NA NA +a.1 3.32683 NA NA +SD.log_k_JCZ38 1.41427 NA NA +SD.log_k_J9Z38 0.54767 NA NA +SD.log_k_JSE76 0.62147 NA NA +SD.f_cyan_ilr_1 0.30189 NA NA +SD.f_cyan_ilr_2 0.34960 NA NA +SD.f_JCZ38_qlogis 0.04644 NA NA +SD.log_k1 0.39534 NA NA +SD.log_k2 0.43468 NA NA +SD.log_tb 0.60781 NA NA + +Correlation is not available + +Random effects: + est. lower upper +SD.log_k_JCZ38 1.41427 NA NA +SD.log_k_J9Z38 0.54767 NA NA +SD.log_k_JSE76 0.62147 NA NA +SD.f_cyan_ilr_1 0.30189 NA NA +SD.f_cyan_ilr_2 0.34960 NA NA +SD.f_JCZ38_qlogis 0.04644 NA NA +SD.log_k1 0.39534 NA NA +SD.log_k2 0.43468 NA NA +SD.log_tb 0.60781 NA NA + +Variance model: + est. lower upper +a.1 3.327 NA NA + +Backtransformed parameters: + est. lower upper +cyan_0 1.018e+02 NA NA +k_JCZ38 3.100e-02 NA NA +k_J9Z38 6.063e-03 NA NA +k_JSE76 3.686e-03 NA NA +f_cyan_to_JCZ38 5.910e-01 NA NA +f_cyan_to_J9Z38 2.320e-01 NA NA +f_JCZ38_to_JSE76 1.000e+00 NA NA +k1 4.499e-02 NA NA +k2 1.240e-02 NA NA +tb 1.020e+01 NA NA + +Resulting formation fractions: + ff +cyan_JCZ38 0.591 +cyan_J9Z38 0.232 +cyan_sink 0.177 +JCZ38_JSE76 1.000 +JCZ38_sink 0.000 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_k1 DT50_k2 +cyan 29.09 158.91 47.84 15.41 55.91 +JCZ38 22.36 74.27 NA NA NA +J9Z38 114.33 379.80 NA NA NA +JSE76 188.04 624.66 NA NA NA + +</code></pre> +<p></p> +<caption> +Hierarchical HS path 1 fit with two-component error +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 10:11:24 2023 +Date of summary: Sat Jan 28 11:22:29 2023 + +Equations: +d_cyan/dt = - ifelse(time <= tb, k1, k2) * cyan +d_JCZ38/dt = + f_cyan_to_JCZ38 * ifelse(time <= tb, k1, k2) * cyan - + k_JCZ38 * JCZ38 +d_J9Z38/dt = + f_cyan_to_J9Z38 * ifelse(time <= tb, k1, k2) * cyan - + k_J9Z38 * J9Z38 +d_JSE76/dt = + f_JCZ38_to_JSE76 * k_JCZ38 * JCZ38 - k_JSE76 * JSE76 + +Data: +433 observations of 4 variable(s) grouped in 5 datasets + +Model predictions using solution type deSolve + +Fitted in 1313.805 s +Using 300, 100 iterations and 10 chains + +Variance model: Two-component variance function + +Starting values for degradation parameters: + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 + 101.168 -3.358 -4.941 -5.794 0.676 + f_cyan_ilr_2 f_JCZ38_qlogis log_k1 log_k2 log_tb + 5.740 13.863 -3.147 -4.262 2.173 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 +cyan_0 5.79 0.000 0.000 0.000 0.0000 +log_k_JCZ38 0.00 2.271 0.000 0.000 0.0000 +log_k_J9Z38 0.00 0.000 1.614 0.000 0.0000 +log_k_JSE76 0.00 0.000 0.000 1.264 0.0000 +f_cyan_ilr_1 0.00 0.000 0.000 0.000 0.6761 +f_cyan_ilr_2 0.00 0.000 0.000 0.000 0.0000 +f_JCZ38_qlogis 0.00 0.000 0.000 0.000 0.0000 +log_k1 0.00 0.000 0.000 0.000 0.0000 +log_k2 0.00 0.000 0.000 0.000 0.0000 +log_tb 0.00 0.000 0.000 0.000 0.0000 + f_cyan_ilr_2 f_JCZ38_qlogis log_k1 log_k2 log_tb +cyan_0 0.000 0.00 0.0000 0.0000 0.000 +log_k_JCZ38 0.000 0.00 0.0000 0.0000 0.000 +log_k_J9Z38 0.000 0.00 0.0000 0.0000 0.000 +log_k_JSE76 0.000 0.00 0.0000 0.0000 0.000 +f_cyan_ilr_1 0.000 0.00 0.0000 0.0000 0.000 +f_cyan_ilr_2 9.572 0.00 0.0000 0.0000 0.000 +f_JCZ38_qlogis 0.000 19.19 0.0000 0.0000 0.000 +log_k1 0.000 0.00 0.8705 0.0000 0.000 +log_k2 0.000 0.00 0.0000 0.9288 0.000 +log_tb 0.000 0.00 0.0000 0.0000 1.065 + +Starting values for error model parameters: +a.1 b.1 + 1 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 2422 2414 -1190 + +Optimised parameters: + est. lower upper +cyan_0 100.9521 NA NA +log_k_JCZ38 -3.4629 NA NA +log_k_J9Z38 -5.0346 NA NA +log_k_JSE76 -5.5722 NA NA +f_cyan_ilr_1 0.6560 NA NA +f_cyan_ilr_2 0.7983 NA NA +f_JCZ38_qlogis 42.7949 NA NA +log_k1 -3.1721 NA NA +log_k2 -4.4039 NA NA +log_tb 2.3994 NA NA +a.1 3.0586 NA NA +b.1 0.0380 NA NA +SD.log_k_JCZ38 1.3754 NA NA +SD.log_k_J9Z38 0.6703 NA NA +SD.log_k_JSE76 0.5876 NA NA +SD.f_cyan_ilr_1 0.3272 NA NA +SD.f_cyan_ilr_2 0.5300 NA NA +SD.f_JCZ38_qlogis 6.4465 NA NA +SD.log_k1 0.4135 NA NA +SD.log_k2 0.4182 NA NA +SD.log_tb 0.6035 NA NA + +Correlation is not available + +Random effects: + est. lower upper +SD.log_k_JCZ38 1.3754 NA NA +SD.log_k_J9Z38 0.6703 NA NA +SD.log_k_JSE76 0.5876 NA NA +SD.f_cyan_ilr_1 0.3272 NA NA +SD.f_cyan_ilr_2 0.5300 NA NA +SD.f_JCZ38_qlogis 6.4465 NA NA +SD.log_k1 0.4135 NA NA +SD.log_k2 0.4182 NA NA +SD.log_tb 0.6035 NA NA + +Variance model: + est. lower upper +a.1 3.059 NA NA +b.1 0.038 NA NA + +Backtransformed parameters: + est. lower upper +cyan_0 1.010e+02 NA NA +k_JCZ38 3.134e-02 NA NA +k_J9Z38 6.509e-03 NA NA +k_JSE76 3.802e-03 NA NA +f_cyan_to_JCZ38 6.127e-01 NA NA +f_cyan_to_J9Z38 2.423e-01 NA NA +f_JCZ38_to_JSE76 1.000e+00 NA NA +k1 4.191e-02 NA NA +k2 1.223e-02 NA NA +tb 1.102e+01 NA NA + +Resulting formation fractions: + ff +cyan_JCZ38 0.6127 +cyan_J9Z38 0.2423 +cyan_sink 0.1449 +JCZ38_JSE76 1.0000 +JCZ38_sink 0.0000 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_k1 DT50_k2 +cyan 29.94 161.54 48.63 16.54 56.68 +JCZ38 22.12 73.47 NA NA NA +J9Z38 106.50 353.77 NA NA NA +JSE76 182.30 605.60 NA NA NA + +</code></pre> +<p></p> +</div> +<div class="section level4"> +<h4 id="pathway-2">Pathway 2<a class="anchor" aria-label="anchor" href="#pathway-2"></a> +</h4> +<caption> +Hierarchical FOMC path 2 fit with constant variance +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 10:34:28 2023 +Date of summary: Sat Jan 28 11:22:29 2023 + +Equations: +d_cyan/dt = - (alpha/beta) * 1/((time/beta) + 1) * cyan +d_JCZ38/dt = + f_cyan_to_JCZ38 * (alpha/beta) * 1/((time/beta) + 1) * + cyan - k_JCZ38 * JCZ38 + f_JSE76_to_JCZ38 * k_JSE76 * JSE76 +d_J9Z38/dt = + f_cyan_to_J9Z38 * (alpha/beta) * 1/((time/beta) + 1) * + cyan - k_J9Z38 * J9Z38 +d_JSE76/dt = + f_JCZ38_to_JSE76 * k_JCZ38 * JCZ38 - k_JSE76 * JSE76 + +Data: +433 observations of 4 variable(s) grouped in 5 datasets + +Model predictions using solution type deSolve + +Fitted in 1030.246 s +Using 300, 100 iterations and 10 chains + +Variance model: Constant variance + +Starting values for degradation parameters: + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 + 101.8173 -1.8998 -5.1449 -2.5415 0.6705 + f_cyan_ilr_2 f_JCZ38_qlogis f_JSE76_qlogis log_alpha log_beta + 4.4669 16.1281 13.3327 -0.2314 2.8738 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 +cyan_0 5.742 0.000 0.000 0.00 0.0000 +log_k_JCZ38 0.000 1.402 0.000 0.00 0.0000 +log_k_J9Z38 0.000 0.000 1.718 0.00 0.0000 +log_k_JSE76 0.000 0.000 0.000 3.57 0.0000 +f_cyan_ilr_1 0.000 0.000 0.000 0.00 0.5926 +f_cyan_ilr_2 0.000 0.000 0.000 0.00 0.0000 +f_JCZ38_qlogis 0.000 0.000 0.000 0.00 0.0000 +f_JSE76_qlogis 0.000 0.000 0.000 0.00 0.0000 +log_alpha 0.000 0.000 0.000 0.00 0.0000 +log_beta 0.000 0.000 0.000 0.00 0.0000 + f_cyan_ilr_2 f_JCZ38_qlogis f_JSE76_qlogis log_alpha log_beta +cyan_0 0.00 0.00 0.00 0.0000 0.0000 +log_k_JCZ38 0.00 0.00 0.00 0.0000 0.0000 +log_k_J9Z38 0.00 0.00 0.00 0.0000 0.0000 +log_k_JSE76 0.00 0.00 0.00 0.0000 0.0000 +f_cyan_ilr_1 0.00 0.00 0.00 0.0000 0.0000 +f_cyan_ilr_2 10.56 0.00 0.00 0.0000 0.0000 +f_JCZ38_qlogis 0.00 12.04 0.00 0.0000 0.0000 +f_JSE76_qlogis 0.00 0.00 15.26 0.0000 0.0000 +log_alpha 0.00 0.00 0.00 0.4708 0.0000 +log_beta 0.00 0.00 0.00 0.0000 0.4432 + +Starting values for error model parameters: +a.1 + 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 2308 2301 -1134 + +Optimised parameters: + est. lower upper +cyan_0 101.9586 99.22024 104.69700 +log_k_JCZ38 -2.4861 -3.17661 -1.79560 +log_k_J9Z38 -5.3926 -6.08842 -4.69684 +log_k_JSE76 -3.1193 -4.12904 -2.10962 +f_cyan_ilr_1 0.7368 0.42085 1.05276 +f_cyan_ilr_2 0.6196 0.06052 1.17861 +f_JCZ38_qlogis 4.8970 -4.68003 14.47398 +f_JSE76_qlogis 4.4066 -1.02087 9.83398 +log_alpha -0.3021 -0.68264 0.07838 +log_beta 2.7438 2.57970 2.90786 +a.1 2.9008 2.69920 3.10245 +SD.cyan_0 2.7081 0.64216 4.77401 +SD.log_k_JCZ38 0.7043 0.19951 1.20907 +SD.log_k_J9Z38 0.6248 0.05790 1.19180 +SD.log_k_JSE76 1.0750 0.33157 1.81839 +SD.f_cyan_ilr_1 0.3429 0.11688 0.56892 +SD.f_cyan_ilr_2 0.4774 0.09381 0.86097 +SD.f_JCZ38_qlogis 1.5565 -7.83970 10.95279 +SD.f_JSE76_qlogis 1.6871 -1.25577 4.63000 +SD.log_alpha 0.4216 0.15913 0.68405 + +Correlation: + cyan_0 l__JCZ3 l__J9Z3 l__JSE7 f_cy__1 f_cy__2 f_JCZ38 f_JSE76 +log_k_JCZ38 -0.0167 +log_k_J9Z38 -0.0307 0.0057 +log_k_JSE76 -0.0032 0.1358 0.0009 +f_cyan_ilr_1 -0.0087 0.0206 -0.1158 -0.0009 +f_cyan_ilr_2 -0.1598 0.0690 0.1770 0.0002 -0.0007 +f_JCZ38_qlogis 0.0966 -0.1132 -0.0440 0.0182 -0.1385 -0.4583 +f_JSE76_qlogis -0.0647 0.1157 0.0333 -0.0026 0.1110 0.3620 -0.8586 +log_alpha -0.0389 0.0113 0.0209 0.0021 0.0041 0.0451 -0.0605 0.0412 +log_beta -0.2508 0.0533 0.0977 0.0098 0.0220 0.2741 -0.2934 0.1999 + log_lph +log_k_JCZ38 +log_k_J9Z38 +log_k_JSE76 +f_cyan_ilr_1 +f_cyan_ilr_2 +f_JCZ38_qlogis +f_JSE76_qlogis +log_alpha +log_beta 0.2281 + +Random effects: + est. lower upper +SD.cyan_0 2.7081 0.64216 4.7740 +SD.log_k_JCZ38 0.7043 0.19951 1.2091 +SD.log_k_J9Z38 0.6248 0.05790 1.1918 +SD.log_k_JSE76 1.0750 0.33157 1.8184 +SD.f_cyan_ilr_1 0.3429 0.11688 0.5689 +SD.f_cyan_ilr_2 0.4774 0.09381 0.8610 +SD.f_JCZ38_qlogis 1.5565 -7.83970 10.9528 +SD.f_JSE76_qlogis 1.6871 -1.25577 4.6300 +SD.log_alpha 0.4216 0.15913 0.6840 + +Variance model: + est. lower upper +a.1 2.901 2.699 3.102 + +Backtransformed parameters: + est. lower upper +cyan_0 101.95862 99.220240 1.047e+02 +k_JCZ38 0.08323 0.041727 1.660e-01 +k_J9Z38 0.00455 0.002269 9.124e-03 +k_JSE76 0.04419 0.016098 1.213e-01 +f_cyan_to_JCZ38 0.61318 NA NA +f_cyan_to_J9Z38 0.21630 NA NA +f_JCZ38_to_JSE76 0.99259 0.009193 1.000e+00 +f_JSE76_to_JCZ38 0.98795 0.264857 9.999e-01 +alpha 0.73924 0.505281 1.082e+00 +beta 15.54568 13.193194 1.832e+01 + +Resulting formation fractions: + ff +cyan_JCZ38 0.613182 +cyan_J9Z38 0.216298 +cyan_sink 0.170519 +JCZ38_JSE76 0.992586 +JCZ38_sink 0.007414 +JSE76_JCZ38 0.987950 +JSE76_sink 0.012050 + +Estimated disappearance times: + DT50 DT90 DT50back +cyan 24.157 334.68 100.7 +JCZ38 8.328 27.66 NA +J9Z38 152.341 506.06 NA +JSE76 15.687 52.11 NA + +</code></pre> +<p></p> +<caption> +Hierarchical FOMC path 2 fit with two-component error +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 10:37:36 2023 +Date of summary: Sat Jan 28 11:22:29 2023 + +Equations: +d_cyan/dt = - (alpha/beta) * 1/((time/beta) + 1) * cyan +d_JCZ38/dt = + f_cyan_to_JCZ38 * (alpha/beta) * 1/((time/beta) + 1) * + cyan - k_JCZ38 * JCZ38 + f_JSE76_to_JCZ38 * k_JSE76 * JSE76 +d_J9Z38/dt = + f_cyan_to_J9Z38 * (alpha/beta) * 1/((time/beta) + 1) * + cyan - k_J9Z38 * J9Z38 +d_JSE76/dt = + f_JCZ38_to_JSE76 * k_JCZ38 * JCZ38 - k_JSE76 * JSE76 + +Data: +433 observations of 4 variable(s) grouped in 5 datasets + +Model predictions using solution type deSolve + +Fitted in 1217.619 s +Using 300, 100 iterations and 10 chains + +Variance model: Two-component variance function + +Starting values for degradation parameters: + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 + 101.9028 -1.9055 -5.0249 -2.5646 0.6807 + f_cyan_ilr_2 f_JCZ38_qlogis f_JSE76_qlogis log_alpha log_beta + 4.8883 16.0676 9.3923 -0.1346 3.0364 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 +cyan_0 6.321 0.000 0.000 0.000 0.0000 +log_k_JCZ38 0.000 1.392 0.000 0.000 0.0000 +log_k_J9Z38 0.000 0.000 1.561 0.000 0.0000 +log_k_JSE76 0.000 0.000 0.000 3.614 0.0000 +f_cyan_ilr_1 0.000 0.000 0.000 0.000 0.6339 +f_cyan_ilr_2 0.000 0.000 0.000 0.000 0.0000 +f_JCZ38_qlogis 0.000 0.000 0.000 0.000 0.0000 +f_JSE76_qlogis 0.000 0.000 0.000 0.000 0.0000 +log_alpha 0.000 0.000 0.000 0.000 0.0000 +log_beta 0.000 0.000 0.000 0.000 0.0000 + f_cyan_ilr_2 f_JCZ38_qlogis f_JSE76_qlogis log_alpha log_beta +cyan_0 0.00 0.00 0.00 0.0000 0.0000 +log_k_JCZ38 0.00 0.00 0.00 0.0000 0.0000 +log_k_J9Z38 0.00 0.00 0.00 0.0000 0.0000 +log_k_JSE76 0.00 0.00 0.00 0.0000 0.0000 +f_cyan_ilr_1 0.00 0.00 0.00 0.0000 0.0000 +f_cyan_ilr_2 10.41 0.00 0.00 0.0000 0.0000 +f_JCZ38_qlogis 0.00 12.24 0.00 0.0000 0.0000 +f_JSE76_qlogis 0.00 0.00 15.13 0.0000 0.0000 +log_alpha 0.00 0.00 0.00 0.3701 0.0000 +log_beta 0.00 0.00 0.00 0.0000 0.5662 + +Starting values for error model parameters: +a.1 b.1 + 1 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 2248 2240 -1103 + +Optimised parameters: + est. lower upper +cyan_0 101.55545 9.920e+01 1.039e+02 +log_k_JCZ38 -2.37354 -2.928e+00 -1.819e+00 +log_k_J9Z38 -5.14736 -5.960e+00 -4.335e+00 +log_k_JSE76 -3.07802 -4.243e+00 -1.913e+00 +f_cyan_ilr_1 0.71263 3.655e-01 1.060e+00 +f_cyan_ilr_2 0.95202 2.701e-01 1.634e+00 +f_JCZ38_qlogis 3.58473 1.251e+00 5.919e+00 +f_JSE76_qlogis 19.03623 -1.037e+07 1.037e+07 +log_alpha -0.15297 -4.490e-01 1.431e-01 +log_beta 2.99230 2.706e+00 3.278e+00 +a.1 2.04816 NA NA +b.1 0.06886 NA NA +SD.log_k_JCZ38 0.56174 NA NA +SD.log_k_J9Z38 0.86509 NA NA +SD.log_k_JSE76 1.28450 NA NA +SD.f_cyan_ilr_1 0.38705 NA NA +SD.f_cyan_ilr_2 0.54153 NA NA +SD.f_JCZ38_qlogis 1.65311 NA NA +SD.f_JSE76_qlogis 7.51468 NA NA +SD.log_alpha 0.31586 NA NA +SD.log_beta 0.24696 NA NA + +Correlation is not available + +Random effects: + est. lower upper +SD.log_k_JCZ38 0.5617 NA NA +SD.log_k_J9Z38 0.8651 NA NA +SD.log_k_JSE76 1.2845 NA NA +SD.f_cyan_ilr_1 0.3870 NA NA +SD.f_cyan_ilr_2 0.5415 NA NA +SD.f_JCZ38_qlogis 1.6531 NA NA +SD.f_JSE76_qlogis 7.5147 NA NA +SD.log_alpha 0.3159 NA NA +SD.log_beta 0.2470 NA NA + +Variance model: + est. lower upper +a.1 2.04816 NA NA +b.1 0.06886 NA NA + +Backtransformed parameters: + est. lower upper +cyan_0 1.016e+02 99.20301 103.9079 +k_JCZ38 9.315e-02 0.05349 0.1622 +k_J9Z38 5.815e-03 0.00258 0.0131 +k_JSE76 4.605e-02 0.01436 0.1477 +f_cyan_to_JCZ38 6.438e-01 NA NA +f_cyan_to_J9Z38 2.350e-01 NA NA +f_JCZ38_to_JSE76 9.730e-01 0.77745 0.9973 +f_JSE76_to_JCZ38 1.000e+00 0.00000 1.0000 +alpha 8.582e-01 0.63824 1.1538 +beta 1.993e+01 14.97621 26.5262 + +Resulting formation fractions: + ff +cyan_JCZ38 6.438e-01 +cyan_J9Z38 2.350e-01 +cyan_sink 1.212e-01 +JCZ38_JSE76 9.730e-01 +JCZ38_sink 2.700e-02 +JSE76_JCZ38 1.000e+00 +JSE76_sink 5.403e-09 + +Estimated disappearance times: + DT50 DT90 DT50back +cyan 24.771 271.70 81.79 +JCZ38 7.441 24.72 NA +J9Z38 119.205 395.99 NA +JSE76 15.052 50.00 NA + +</code></pre> +<p></p> +<caption> +Hierarchical DFOP path 2 fit with constant variance +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 10:38:34 2023 +Date of summary: Sat Jan 28 11:22:29 2023 + +Equations: +d_cyan/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * + time)) / (g * exp(-k1 * time) + (1 - g) * exp(-k2 * time))) + * cyan +d_JCZ38/dt = + f_cyan_to_JCZ38 * ((k1 * g * exp(-k1 * time) + k2 * (1 - + g) * exp(-k2 * time)) / (g * exp(-k1 * time) + (1 - g) * + exp(-k2 * time))) * cyan - k_JCZ38 * JCZ38 + + f_JSE76_to_JCZ38 * k_JSE76 * JSE76 +d_J9Z38/dt = + f_cyan_to_J9Z38 * ((k1 * g * exp(-k1 * time) + k2 * (1 - + g) * exp(-k2 * time)) / (g * exp(-k1 * time) + (1 - g) * + exp(-k2 * time))) * cyan - k_J9Z38 * J9Z38 +d_JSE76/dt = + f_JCZ38_to_JSE76 * k_JCZ38 * JCZ38 - k_JSE76 * JSE76 + +Data: +433 observations of 4 variable(s) grouped in 5 datasets + +Model predictions using solution type deSolve + +Fitted in 1276.128 s +Using 300, 100 iterations and 10 chains + +Variance model: Constant variance + +Starting values for degradation parameters: + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 + 102.4358 -2.3107 -5.3123 -3.7120 0.6753 + f_cyan_ilr_2 f_JCZ38_qlogis f_JSE76_qlogis log_k1 log_k2 + 1.1462 12.4095 12.3630 -1.9317 -4.4557 + g_qlogis + -0.5648 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 +cyan_0 4.594 0.0000 0.000 0.0 0.0000 +log_k_JCZ38 0.000 0.7966 0.000 0.0 0.0000 +log_k_J9Z38 0.000 0.0000 1.561 0.0 0.0000 +log_k_JSE76 0.000 0.0000 0.000 0.8 0.0000 +f_cyan_ilr_1 0.000 0.0000 0.000 0.0 0.6349 +f_cyan_ilr_2 0.000 0.0000 0.000 0.0 0.0000 +f_JCZ38_qlogis 0.000 0.0000 0.000 0.0 0.0000 +f_JSE76_qlogis 0.000 0.0000 0.000 0.0 0.0000 +log_k1 0.000 0.0000 0.000 0.0 0.0000 +log_k2 0.000 0.0000 0.000 0.0 0.0000 +g_qlogis 0.000 0.0000 0.000 0.0 0.0000 + f_cyan_ilr_2 f_JCZ38_qlogis f_JSE76_qlogis log_k1 log_k2 +cyan_0 0.000 0.00 0.0 0.000 0.0000 +log_k_JCZ38 0.000 0.00 0.0 0.000 0.0000 +log_k_J9Z38 0.000 0.00 0.0 0.000 0.0000 +log_k_JSE76 0.000 0.00 0.0 0.000 0.0000 +f_cyan_ilr_1 0.000 0.00 0.0 0.000 0.0000 +f_cyan_ilr_2 1.797 0.00 0.0 0.000 0.0000 +f_JCZ38_qlogis 0.000 13.85 0.0 0.000 0.0000 +f_JSE76_qlogis 0.000 0.00 14.1 0.000 0.0000 +log_k1 0.000 0.00 0.0 1.106 0.0000 +log_k2 0.000 0.00 0.0 0.000 0.6141 +g_qlogis 0.000 0.00 0.0 0.000 0.0000 + g_qlogis +cyan_0 0.000 +log_k_JCZ38 0.000 +log_k_J9Z38 0.000 +log_k_JSE76 0.000 +f_cyan_ilr_1 0.000 +f_cyan_ilr_2 0.000 +f_JCZ38_qlogis 0.000 +f_JSE76_qlogis 0.000 +log_k1 0.000 +log_k2 0.000 +g_qlogis 1.595 + +Starting values for error model parameters: +a.1 + 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 2290 2281 -1123 + +Optimised parameters: + est. lower upper +cyan_0 102.6903 101.44420 103.9365 +log_k_JCZ38 -2.4018 -2.98058 -1.8230 +log_k_J9Z38 -5.1865 -5.92931 -4.4437 +log_k_JSE76 -3.0784 -4.25226 -1.9045 +f_cyan_ilr_1 0.7157 0.37625 1.0551 +f_cyan_ilr_2 0.7073 0.20136 1.2132 +f_JCZ38_qlogis 4.6797 0.43240 8.9269 +f_JSE76_qlogis 5.0080 -1.01380 11.0299 +log_k1 -1.9620 -2.62909 -1.2949 +log_k2 -4.4894 -4.94958 -4.0292 +g_qlogis -0.4658 -1.34443 0.4129 +a.1 2.7158 2.52576 2.9059 +SD.log_k_JCZ38 0.5818 0.15679 1.0067 +SD.log_k_J9Z38 0.7421 0.16751 1.3167 +SD.log_k_JSE76 1.2841 0.43247 2.1356 +SD.f_cyan_ilr_1 0.3748 0.13040 0.6192 +SD.f_cyan_ilr_2 0.4550 0.08396 0.8261 +SD.f_JCZ38_qlogis 2.0862 -0.73390 4.9062 +SD.f_JSE76_qlogis 1.9585 -3.14773 7.0647 +SD.log_k1 0.7389 0.25761 1.2201 +SD.log_k2 0.5132 0.18143 0.8450 +SD.g_qlogis 0.9870 0.35773 1.6164 + +Correlation: + cyan_0 l__JCZ3 l__J9Z3 l__JSE7 f_cy__1 f_cy__2 f_JCZ38 f_JSE76 +log_k_JCZ38 -0.0170 +log_k_J9Z38 -0.0457 0.0016 +log_k_JSE76 -0.0046 0.1183 0.0005 +f_cyan_ilr_1 0.0079 0.0072 -0.0909 0.0003 +f_cyan_ilr_2 -0.3114 0.0343 0.1542 0.0023 -0.0519 +f_JCZ38_qlogis 0.0777 -0.0601 -0.0152 0.0080 -0.0520 -0.2524 +f_JSE76_qlogis -0.0356 0.0817 0.0073 0.0051 0.0388 0.1959 -0.6236 +log_k1 0.0848 -0.0028 0.0010 -0.0010 -0.0014 -0.0245 0.0121 -0.0177 +log_k2 0.0274 -0.0001 0.0075 0.0000 -0.0023 -0.0060 0.0000 -0.0130 +g_qlogis 0.0159 0.0002 -0.0095 0.0002 0.0029 -0.0140 -0.0001 0.0149 + log_k1 log_k2 +log_k_JCZ38 +log_k_J9Z38 +log_k_JSE76 +f_cyan_ilr_1 +f_cyan_ilr_2 +f_JCZ38_qlogis +f_JSE76_qlogis +log_k1 +log_k2 0.0280 +g_qlogis -0.0278 -0.0310 + +Random effects: + est. lower upper +SD.log_k_JCZ38 0.5818 0.15679 1.0067 +SD.log_k_J9Z38 0.7421 0.16751 1.3167 +SD.log_k_JSE76 1.2841 0.43247 2.1356 +SD.f_cyan_ilr_1 0.3748 0.13040 0.6192 +SD.f_cyan_ilr_2 0.4550 0.08396 0.8261 +SD.f_JCZ38_qlogis 2.0862 -0.73390 4.9062 +SD.f_JSE76_qlogis 1.9585 -3.14773 7.0647 +SD.log_k1 0.7389 0.25761 1.2201 +SD.log_k2 0.5132 0.18143 0.8450 +SD.g_qlogis 0.9870 0.35773 1.6164 + +Variance model: + est. lower upper +a.1 2.716 2.526 2.906 + +Backtransformed parameters: + est. lower upper +cyan_0 1.027e+02 1.014e+02 103.93649 +k_JCZ38 9.056e-02 5.076e-02 0.16154 +k_J9Z38 5.591e-03 2.660e-03 0.01175 +k_JSE76 4.603e-02 1.423e-02 0.14890 +f_cyan_to_JCZ38 6.184e-01 NA NA +f_cyan_to_J9Z38 2.248e-01 NA NA +f_JCZ38_to_JSE76 9.908e-01 6.064e-01 0.99987 +f_JSE76_to_JCZ38 9.934e-01 2.662e-01 0.99998 +k1 1.406e-01 7.214e-02 0.27393 +k2 1.123e-02 7.086e-03 0.01779 +g 3.856e-01 2.068e-01 0.60177 + +Resulting formation fractions: + ff +cyan_JCZ38 0.618443 +cyan_J9Z38 0.224770 +cyan_sink 0.156787 +JCZ38_JSE76 0.990803 +JCZ38_sink 0.009197 +JSE76_JCZ38 0.993360 +JSE76_sink 0.006640 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_k1 DT50_k2 +cyan 21.674 161.70 48.68 4.931 61.74 +JCZ38 7.654 25.43 NA NA NA +J9Z38 123.966 411.81 NA NA NA +JSE76 15.057 50.02 NA NA NA + +</code></pre> +<p></p> +<caption> +Hierarchical DFOP path 2 fit with two-component error +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 10:45:32 2023 +Date of summary: Sat Jan 28 11:22:29 2023 + +Equations: +d_cyan/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * + time)) / (g * exp(-k1 * time) + (1 - g) * exp(-k2 * time))) + * cyan +d_JCZ38/dt = + f_cyan_to_JCZ38 * ((k1 * g * exp(-k1 * time) + k2 * (1 - + g) * exp(-k2 * time)) / (g * exp(-k1 * time) + (1 - g) * + exp(-k2 * time))) * cyan - k_JCZ38 * JCZ38 + + f_JSE76_to_JCZ38 * k_JSE76 * JSE76 +d_J9Z38/dt = + f_cyan_to_J9Z38 * ((k1 * g * exp(-k1 * time) + k2 * (1 - + g) * exp(-k2 * time)) / (g * exp(-k1 * time) + (1 - g) * + exp(-k2 * time))) * cyan - k_J9Z38 * J9Z38 +d_JSE76/dt = + f_JCZ38_to_JSE76 * k_JCZ38 * JCZ38 - k_JSE76 * JSE76 + +Data: +433 observations of 4 variable(s) grouped in 5 datasets + +Model predictions using solution type deSolve + +Fitted in 1693.767 s +Using 300, 100 iterations and 10 chains + +Variance model: Two-component variance function + +Starting values for degradation parameters: + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 + 101.7523 -1.5948 -5.0119 -2.2723 0.6719 + f_cyan_ilr_2 f_JCZ38_qlogis f_JSE76_qlogis log_k1 log_k2 + 5.1681 12.8238 12.4130 -2.0057 -4.5526 + g_qlogis + -0.5805 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 +cyan_0 5.627 0.000 0.000 0.000 0.0000 +log_k_JCZ38 0.000 2.327 0.000 0.000 0.0000 +log_k_J9Z38 0.000 0.000 1.664 0.000 0.0000 +log_k_JSE76 0.000 0.000 0.000 4.566 0.0000 +f_cyan_ilr_1 0.000 0.000 0.000 0.000 0.6519 +f_cyan_ilr_2 0.000 0.000 0.000 0.000 0.0000 +f_JCZ38_qlogis 0.000 0.000 0.000 0.000 0.0000 +f_JSE76_qlogis 0.000 0.000 0.000 0.000 0.0000 +log_k1 0.000 0.000 0.000 0.000 0.0000 +log_k2 0.000 0.000 0.000 0.000 0.0000 +g_qlogis 0.000 0.000 0.000 0.000 0.0000 + f_cyan_ilr_2 f_JCZ38_qlogis f_JSE76_qlogis log_k1 log_k2 +cyan_0 0.0 0.00 0.00 0.0000 0.0000 +log_k_JCZ38 0.0 0.00 0.00 0.0000 0.0000 +log_k_J9Z38 0.0 0.00 0.00 0.0000 0.0000 +log_k_JSE76 0.0 0.00 0.00 0.0000 0.0000 +f_cyan_ilr_1 0.0 0.00 0.00 0.0000 0.0000 +f_cyan_ilr_2 10.1 0.00 0.00 0.0000 0.0000 +f_JCZ38_qlogis 0.0 13.99 0.00 0.0000 0.0000 +f_JSE76_qlogis 0.0 0.00 14.15 0.0000 0.0000 +log_k1 0.0 0.00 0.00 0.8452 0.0000 +log_k2 0.0 0.00 0.00 0.0000 0.5968 +g_qlogis 0.0 0.00 0.00 0.0000 0.0000 + g_qlogis +cyan_0 0.000 +log_k_JCZ38 0.000 +log_k_J9Z38 0.000 +log_k_JSE76 0.000 +f_cyan_ilr_1 0.000 +f_cyan_ilr_2 0.000 +f_JCZ38_qlogis 0.000 +f_JSE76_qlogis 0.000 +log_k1 0.000 +log_k2 0.000 +g_qlogis 1.691 + +Starting values for error model parameters: +a.1 b.1 + 1 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 2234 2226 -1095 + +Optimised parameters: + est. lower upper +cyan_0 101.10667 9.903e+01 103.18265 +log_k_JCZ38 -2.49437 -3.297e+00 -1.69221 +log_k_J9Z38 -5.08171 -5.875e+00 -4.28846 +log_k_JSE76 -3.20072 -4.180e+00 -2.22163 +f_cyan_ilr_1 0.71059 3.639e-01 1.05727 +f_cyan_ilr_2 1.15398 2.981e-01 2.00984 +f_JCZ38_qlogis 3.18027 1.056e+00 5.30452 +f_JSE76_qlogis 5.61578 -2.505e+01 36.28077 +log_k1 -2.38875 -2.517e+00 -2.26045 +log_k2 -4.67246 -4.928e+00 -4.41715 +g_qlogis -0.28231 -1.135e+00 0.57058 +a.1 2.08190 1.856e+00 2.30785 +b.1 0.06114 5.015e-02 0.07214 +SD.log_k_JCZ38 0.84622 2.637e-01 1.42873 +SD.log_k_J9Z38 0.84564 2.566e-01 1.43464 +SD.log_k_JSE76 1.04385 3.242e-01 1.76351 +SD.f_cyan_ilr_1 0.38568 1.362e-01 0.63514 +SD.f_cyan_ilr_2 0.68046 7.166e-02 1.28925 +SD.f_JCZ38_qlogis 1.25244 -4.213e-02 2.54700 +SD.f_JSE76_qlogis 0.28202 -1.515e+03 1515.87968 +SD.log_k2 0.25749 7.655e-02 0.43843 +SD.g_qlogis 0.94535 3.490e-01 1.54174 + +Correlation: + cyan_0 l__JCZ3 l__J9Z3 l__JSE7 f_cy__1 f_cy__2 f_JCZ38 f_JSE76 +log_k_JCZ38 -0.0086 +log_k_J9Z38 -0.0363 -0.0007 +log_k_JSE76 0.0015 0.1210 -0.0017 +f_cyan_ilr_1 -0.0048 0.0095 -0.0572 0.0030 +f_cyan_ilr_2 -0.4788 0.0328 0.1143 0.0027 -0.0316 +f_JCZ38_qlogis 0.0736 -0.0664 -0.0137 0.0145 -0.0444 -0.2175 +f_JSE76_qlogis -0.0137 0.0971 0.0035 0.0009 0.0293 0.1333 -0.6767 +log_k1 0.2345 -0.0350 -0.0099 -0.0113 -0.0126 -0.1652 0.1756 -0.2161 +log_k2 0.0440 -0.0133 0.0199 -0.0040 -0.0097 -0.0119 0.0604 -0.1306 +g_qlogis 0.0438 0.0078 -0.0123 0.0029 0.0046 -0.0363 -0.0318 0.0736 + log_k1 log_k2 +log_k_JCZ38 +log_k_J9Z38 +log_k_JSE76 +f_cyan_ilr_1 +f_cyan_ilr_2 +f_JCZ38_qlogis +f_JSE76_qlogis +log_k1 +log_k2 0.3198 +g_qlogis -0.1666 -0.0954 + +Random effects: + est. lower upper +SD.log_k_JCZ38 0.8462 2.637e-01 1.4287 +SD.log_k_J9Z38 0.8456 2.566e-01 1.4346 +SD.log_k_JSE76 1.0439 3.242e-01 1.7635 +SD.f_cyan_ilr_1 0.3857 1.362e-01 0.6351 +SD.f_cyan_ilr_2 0.6805 7.166e-02 1.2893 +SD.f_JCZ38_qlogis 1.2524 -4.213e-02 2.5470 +SD.f_JSE76_qlogis 0.2820 -1.515e+03 1515.8797 +SD.log_k2 0.2575 7.655e-02 0.4384 +SD.g_qlogis 0.9453 3.490e-01 1.5417 + +Variance model: + est. lower upper +a.1 2.08190 1.85595 2.30785 +b.1 0.06114 0.05015 0.07214 + +Backtransformed parameters: + est. lower upper +cyan_0 1.011e+02 9.903e+01 103.18265 +k_JCZ38 8.255e-02 3.701e-02 0.18411 +k_J9Z38 6.209e-03 2.809e-03 0.01373 +k_JSE76 4.073e-02 1.530e-02 0.10843 +f_cyan_to_JCZ38 6.608e-01 NA NA +f_cyan_to_J9Z38 2.419e-01 NA NA +f_JCZ38_to_JSE76 9.601e-01 7.419e-01 0.99506 +f_JSE76_to_JCZ38 9.964e-01 1.322e-11 1.00000 +k1 9.174e-02 8.070e-02 0.10430 +k2 9.349e-03 7.243e-03 0.01207 +g 4.299e-01 2.432e-01 0.63890 + +Resulting formation fractions: + ff +cyan_JCZ38 0.660808 +cyan_J9Z38 0.241904 +cyan_sink 0.097288 +JCZ38_JSE76 0.960085 +JCZ38_sink 0.039915 +JSE76_JCZ38 0.996373 +JSE76_sink 0.003627 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_k1 DT50_k2 +cyan 24.359 186.18 56.05 7.555 74.14 +JCZ38 8.397 27.89 NA NA NA +J9Z38 111.631 370.83 NA NA NA +JSE76 17.017 56.53 NA NA NA + +</code></pre> +<p></p> +<caption> +Hierarchical SFORB path 2 fit with constant variance +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 10:38:37 2023 +Date of summary: Sat Jan 28 11:22:29 2023 + +Equations: +d_cyan_free/dt = - k_cyan_free * cyan_free - k_cyan_free_bound * + cyan_free + k_cyan_bound_free * cyan_bound +d_cyan_bound/dt = + k_cyan_free_bound * cyan_free - k_cyan_bound_free * + cyan_bound +d_JCZ38/dt = + f_cyan_free_to_JCZ38 * k_cyan_free * cyan_free - k_JCZ38 + * JCZ38 + f_JSE76_to_JCZ38 * k_JSE76 * JSE76 +d_J9Z38/dt = + f_cyan_free_to_J9Z38 * k_cyan_free * cyan_free - k_J9Z38 + * J9Z38 +d_JSE76/dt = + f_JCZ38_to_JSE76 * k_JCZ38 * JCZ38 - k_JSE76 * JSE76 + +Data: +433 observations of 4 variable(s) grouped in 5 datasets + +Model predictions using solution type deSolve + +Fitted in 1279.102 s +Using 300, 100 iterations and 10 chains + +Variance model: Constant variance + +Starting values for degradation parameters: + cyan_free_0 log_k_cyan_free log_k_cyan_free_bound + 102.4394 -2.7673 -2.8942 +log_k_cyan_bound_free log_k_JCZ38 log_k_J9Z38 + -3.6201 -2.3107 -5.3123 + log_k_JSE76 f_cyan_ilr_1 f_cyan_ilr_2 + -3.7120 0.6754 1.1448 + f_JCZ38_qlogis f_JSE76_qlogis + 13.2672 13.3538 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + cyan_free_0 log_k_cyan_free log_k_cyan_free_bound +cyan_free_0 4.589 0.0000 0.00 +log_k_cyan_free 0.000 0.4849 0.00 +log_k_cyan_free_bound 0.000 0.0000 1.62 +log_k_cyan_bound_free 0.000 0.0000 0.00 +log_k_JCZ38 0.000 0.0000 0.00 +log_k_J9Z38 0.000 0.0000 0.00 +log_k_JSE76 0.000 0.0000 0.00 +f_cyan_ilr_1 0.000 0.0000 0.00 +f_cyan_ilr_2 0.000 0.0000 0.00 +f_JCZ38_qlogis 0.000 0.0000 0.00 +f_JSE76_qlogis 0.000 0.0000 0.00 + log_k_cyan_bound_free log_k_JCZ38 log_k_J9Z38 log_k_JSE76 +cyan_free_0 0.000 0.0000 0.000 0.0 +log_k_cyan_free 0.000 0.0000 0.000 0.0 +log_k_cyan_free_bound 0.000 0.0000 0.000 0.0 +log_k_cyan_bound_free 1.197 0.0000 0.000 0.0 +log_k_JCZ38 0.000 0.7966 0.000 0.0 +log_k_J9Z38 0.000 0.0000 1.561 0.0 +log_k_JSE76 0.000 0.0000 0.000 0.8 +f_cyan_ilr_1 0.000 0.0000 0.000 0.0 +f_cyan_ilr_2 0.000 0.0000 0.000 0.0 +f_JCZ38_qlogis 0.000 0.0000 0.000 0.0 +f_JSE76_qlogis 0.000 0.0000 0.000 0.0 + f_cyan_ilr_1 f_cyan_ilr_2 f_JCZ38_qlogis f_JSE76_qlogis +cyan_free_0 0.0000 0.000 0.00 0.00 +log_k_cyan_free 0.0000 0.000 0.00 0.00 +log_k_cyan_free_bound 0.0000 0.000 0.00 0.00 +log_k_cyan_bound_free 0.0000 0.000 0.00 0.00 +log_k_JCZ38 0.0000 0.000 0.00 0.00 +log_k_J9Z38 0.0000 0.000 0.00 0.00 +log_k_JSE76 0.0000 0.000 0.00 0.00 +f_cyan_ilr_1 0.6349 0.000 0.00 0.00 +f_cyan_ilr_2 0.0000 1.797 0.00 0.00 +f_JCZ38_qlogis 0.0000 0.000 13.84 0.00 +f_JSE76_qlogis 0.0000 0.000 0.00 14.66 + +Starting values for error model parameters: +a.1 + 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 2284 2275 -1120 + +Optimised parameters: + est. lower upper +cyan_free_0 102.7730 1.015e+02 1.041e+02 +log_k_cyan_free -2.8530 -3.167e+00 -2.539e+00 +log_k_cyan_free_bound -2.7326 -3.543e+00 -1.922e+00 +log_k_cyan_bound_free -3.5582 -4.126e+00 -2.990e+00 +log_k_JCZ38 -2.3810 -2.921e+00 -1.841e+00 +log_k_J9Z38 -5.2301 -5.963e+00 -4.497e+00 +log_k_JSE76 -3.0286 -4.286e+00 -1.771e+00 +f_cyan_ilr_1 0.7081 3.733e-01 1.043e+00 +f_cyan_ilr_2 0.5847 7.846e-03 1.162e+00 +f_JCZ38_qlogis 9.5676 -1.323e+03 1.342e+03 +f_JSE76_qlogis 3.7042 7.254e-02 7.336e+00 +a.1 2.7222 2.532e+00 2.913e+00 +SD.log_k_cyan_free 0.3338 1.086e-01 5.589e-01 +SD.log_k_cyan_free_bound 0.8888 3.023e-01 1.475e+00 +SD.log_k_cyan_bound_free 0.6220 2.063e-01 1.038e+00 +SD.log_k_JCZ38 0.5221 1.334e-01 9.108e-01 +SD.log_k_J9Z38 0.7104 1.371e-01 1.284e+00 +SD.log_k_JSE76 1.3837 4.753e-01 2.292e+00 +SD.f_cyan_ilr_1 0.3620 1.248e-01 5.992e-01 +SD.f_cyan_ilr_2 0.4259 8.145e-02 7.704e-01 +SD.f_JCZ38_qlogis 3.5332 -1.037e+05 1.037e+05 +SD.f_JSE76_qlogis 1.6990 -2.771e-01 3.675e+00 + +Correlation: + cyn_f_0 lg_k_c_ lg_k_cyn_f_ lg_k_cyn_b_ l__JCZ3 l__J9Z3 +log_k_cyan_free 0.2126 +log_k_cyan_free_bound 0.0894 0.0871 +log_k_cyan_bound_free 0.0033 0.0410 0.0583 +log_k_JCZ38 -0.0708 -0.0280 -0.0147 0.0019 +log_k_J9Z38 -0.0535 -0.0138 0.0012 0.0148 0.0085 +log_k_JSE76 -0.0066 -0.0030 -0.0021 -0.0005 0.1090 0.0010 +f_cyan_ilr_1 -0.0364 -0.0157 -0.0095 -0.0015 0.0458 -0.0960 +f_cyan_ilr_2 -0.3814 -0.1104 -0.0423 0.0146 0.1540 0.1526 +f_JCZ38_qlogis 0.2507 0.0969 0.0482 -0.0097 -0.2282 -0.0363 +f_JSE76_qlogis -0.1648 -0.0710 -0.0443 -0.0087 0.2002 0.0226 + l__JSE7 f_cy__1 f_cy__2 f_JCZ38 +log_k_cyan_free +log_k_cyan_free_bound +log_k_cyan_bound_free +log_k_JCZ38 +log_k_J9Z38 +log_k_JSE76 +f_cyan_ilr_1 0.0001 +f_cyan_ilr_2 0.0031 0.0586 +f_JCZ38_qlogis 0.0023 -0.1867 -0.6255 +f_JSE76_qlogis 0.0082 0.1356 0.4519 -0.7951 + +Random effects: + est. lower upper +SD.log_k_cyan_free 0.3338 1.086e-01 5.589e-01 +SD.log_k_cyan_free_bound 0.8888 3.023e-01 1.475e+00 +SD.log_k_cyan_bound_free 0.6220 2.063e-01 1.038e+00 +SD.log_k_JCZ38 0.5221 1.334e-01 9.108e-01 +SD.log_k_J9Z38 0.7104 1.371e-01 1.284e+00 +SD.log_k_JSE76 1.3837 4.753e-01 2.292e+00 +SD.f_cyan_ilr_1 0.3620 1.248e-01 5.992e-01 +SD.f_cyan_ilr_2 0.4259 8.145e-02 7.704e-01 +SD.f_JCZ38_qlogis 3.5332 -1.037e+05 1.037e+05 +SD.f_JSE76_qlogis 1.6990 -2.771e-01 3.675e+00 + +Variance model: + est. lower upper +a.1 2.722 2.532 2.913 + +Backtransformed parameters: + est. lower upper +cyan_free_0 1.028e+02 1.015e+02 104.06475 +k_cyan_free 5.767e-02 4.213e-02 0.07894 +k_cyan_free_bound 6.505e-02 2.892e-02 0.14633 +k_cyan_bound_free 2.849e-02 1.614e-02 0.05028 +k_JCZ38 9.246e-02 5.390e-02 0.15859 +k_J9Z38 5.353e-03 2.572e-03 0.01114 +k_JSE76 4.838e-02 1.376e-02 0.17009 +f_cyan_free_to_JCZ38 6.011e-01 5.028e-01 0.83792 +f_cyan_free_to_J9Z38 2.208e-01 5.028e-01 0.83792 +f_JCZ38_to_JSE76 9.999e-01 0.000e+00 1.00000 +f_JSE76_to_JCZ38 9.760e-01 5.181e-01 0.99935 + +Estimated Eigenvalues of SFORB model(s): +cyan_b1 cyan_b2 cyan_g +0.13942 0.01178 0.35948 + +Resulting formation fractions: + ff +cyan_free_JCZ38 6.011e-01 +cyan_free_J9Z38 2.208e-01 +cyan_free_sink 1.780e-01 +cyan_free 1.000e+00 +JCZ38_JSE76 9.999e-01 +JCZ38_sink 6.996e-05 +JSE76_JCZ38 9.760e-01 +JSE76_sink 2.403e-02 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_cyan_b1 DT50_cyan_b2 +cyan 23.390 157.60 47.44 4.971 58.82 +JCZ38 7.497 24.90 NA NA NA +J9Z38 129.482 430.13 NA NA NA +JSE76 14.326 47.59 NA NA NA + +</code></pre> +<p></p> +<caption> +Hierarchical SFORB path 2 fit with two-component error +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 10:46:02 2023 +Date of summary: Sat Jan 28 11:22:29 2023 + +Equations: +d_cyan_free/dt = - k_cyan_free * cyan_free - k_cyan_free_bound * + cyan_free + k_cyan_bound_free * cyan_bound +d_cyan_bound/dt = + k_cyan_free_bound * cyan_free - k_cyan_bound_free * + cyan_bound +d_JCZ38/dt = + f_cyan_free_to_JCZ38 * k_cyan_free * cyan_free - k_JCZ38 + * JCZ38 + f_JSE76_to_JCZ38 * k_JSE76 * JSE76 +d_J9Z38/dt = + f_cyan_free_to_J9Z38 * k_cyan_free * cyan_free - k_J9Z38 + * J9Z38 +d_JSE76/dt = + f_JCZ38_to_JSE76 * k_JCZ38 * JCZ38 - k_JSE76 * JSE76 + +Data: +433 observations of 4 variable(s) grouped in 5 datasets + +Model predictions using solution type deSolve + +Fitted in 1723.343 s +Using 300, 100 iterations and 10 chains + +Variance model: Two-component variance function + +Starting values for degradation parameters: + cyan_free_0 log_k_cyan_free log_k_cyan_free_bound + 101.751 -2.837 -3.016 +log_k_cyan_bound_free log_k_JCZ38 log_k_J9Z38 + -3.660 -2.299 -5.313 + log_k_JSE76 f_cyan_ilr_1 f_cyan_ilr_2 + -3.699 0.672 5.873 + f_JCZ38_qlogis f_JSE76_qlogis + 13.216 13.338 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + cyan_free_0 log_k_cyan_free log_k_cyan_free_bound +cyan_free_0 5.629 0.000 0.000 +log_k_cyan_free 0.000 0.446 0.000 +log_k_cyan_free_bound 0.000 0.000 1.449 +log_k_cyan_bound_free 0.000 0.000 0.000 +log_k_JCZ38 0.000 0.000 0.000 +log_k_J9Z38 0.000 0.000 0.000 +log_k_JSE76 0.000 0.000 0.000 +f_cyan_ilr_1 0.000 0.000 0.000 +f_cyan_ilr_2 0.000 0.000 0.000 +f_JCZ38_qlogis 0.000 0.000 0.000 +f_JSE76_qlogis 0.000 0.000 0.000 + log_k_cyan_bound_free log_k_JCZ38 log_k_J9Z38 log_k_JSE76 +cyan_free_0 0.000 0.0000 0.000 0.0000 +log_k_cyan_free 0.000 0.0000 0.000 0.0000 +log_k_cyan_free_bound 0.000 0.0000 0.000 0.0000 +log_k_cyan_bound_free 1.213 0.0000 0.000 0.0000 +log_k_JCZ38 0.000 0.7801 0.000 0.0000 +log_k_J9Z38 0.000 0.0000 1.575 0.0000 +log_k_JSE76 0.000 0.0000 0.000 0.8078 +f_cyan_ilr_1 0.000 0.0000 0.000 0.0000 +f_cyan_ilr_2 0.000 0.0000 0.000 0.0000 +f_JCZ38_qlogis 0.000 0.0000 0.000 0.0000 +f_JSE76_qlogis 0.000 0.0000 0.000 0.0000 + f_cyan_ilr_1 f_cyan_ilr_2 f_JCZ38_qlogis f_JSE76_qlogis +cyan_free_0 0.0000 0.00 0.00 0.00 +log_k_cyan_free 0.0000 0.00 0.00 0.00 +log_k_cyan_free_bound 0.0000 0.00 0.00 0.00 +log_k_cyan_bound_free 0.0000 0.00 0.00 0.00 +log_k_JCZ38 0.0000 0.00 0.00 0.00 +log_k_J9Z38 0.0000 0.00 0.00 0.00 +log_k_JSE76 0.0000 0.00 0.00 0.00 +f_cyan_ilr_1 0.6519 0.00 0.00 0.00 +f_cyan_ilr_2 0.0000 10.78 0.00 0.00 +f_JCZ38_qlogis 0.0000 0.00 13.96 0.00 +f_JSE76_qlogis 0.0000 0.00 0.00 14.69 + +Starting values for error model parameters: +a.1 b.1 + 1 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 2240 2232 -1098 + +Optimised parameters: + est. lower upper +cyan_free_0 101.10205 98.99221 103.2119 +log_k_cyan_free -3.16929 -3.61395 -2.7246 +log_k_cyan_free_bound -3.38259 -3.63022 -3.1350 +log_k_cyan_bound_free -3.81075 -4.13888 -3.4826 +log_k_JCZ38 -2.42057 -3.00756 -1.8336 +log_k_J9Z38 -5.07501 -5.85138 -4.2986 +log_k_JSE76 -3.12442 -4.21277 -2.0361 +f_cyan_ilr_1 0.70577 0.35788 1.0537 +f_cyan_ilr_2 1.14824 0.15810 2.1384 +f_JCZ38_qlogis 3.52245 0.43257 6.6123 +f_JSE76_qlogis 5.65140 -21.22295 32.5257 +a.1 2.07062 1.84329 2.2980 +b.1 0.06227 0.05124 0.0733 +SD.log_k_cyan_free 0.49468 0.18566 0.8037 +SD.log_k_cyan_bound_free 0.28972 0.07188 0.5076 +SD.log_k_JCZ38 0.58852 0.16800 1.0090 +SD.log_k_J9Z38 0.82500 0.24730 1.4027 +SD.log_k_JSE76 1.19201 0.40313 1.9809 +SD.f_cyan_ilr_1 0.38534 0.13640 0.6343 +SD.f_cyan_ilr_2 0.72463 0.10076 1.3485 +SD.f_JCZ38_qlogis 1.38223 -0.20997 2.9744 +SD.f_JSE76_qlogis 2.07989 -72.53027 76.6901 + +Correlation: + cyn_f_0 lg_k_c_ lg_k_cyn_f_ lg_k_cyn_b_ l__JCZ3 l__J9Z3 +log_k_cyan_free 0.1117 +log_k_cyan_free_bound 0.1763 0.1828 +log_k_cyan_bound_free 0.0120 0.0593 0.5030 +log_k_JCZ38 -0.0459 -0.0230 -0.0931 -0.0337 +log_k_J9Z38 -0.0381 -0.0123 -0.0139 0.0237 0.0063 +log_k_JSE76 -0.0044 -0.0038 -0.0175 -0.0072 0.1120 0.0003 +f_cyan_ilr_1 -0.0199 -0.0087 -0.0407 -0.0233 0.0268 -0.0552 +f_cyan_ilr_2 -0.4806 -0.1015 -0.2291 -0.0269 0.1156 0.1113 +f_JCZ38_qlogis 0.1805 0.0825 0.3085 0.0963 -0.1674 -0.0314 +f_JSE76_qlogis -0.1586 -0.0810 -0.3560 -0.1563 0.2025 0.0278 + l__JSE7 f_cy__1 f_cy__2 f_JCZ38 +log_k_cyan_free +log_k_cyan_free_bound +log_k_cyan_bound_free +log_k_JCZ38 +log_k_J9Z38 +log_k_JSE76 +f_cyan_ilr_1 0.0024 +f_cyan_ilr_2 0.0087 0.0172 +f_JCZ38_qlogis -0.0016 -0.1047 -0.4656 +f_JSE76_qlogis 0.0119 0.1034 0.4584 -0.8137 + +Random effects: + est. lower upper +SD.log_k_cyan_free 0.4947 0.18566 0.8037 +SD.log_k_cyan_bound_free 0.2897 0.07188 0.5076 +SD.log_k_JCZ38 0.5885 0.16800 1.0090 +SD.log_k_J9Z38 0.8250 0.24730 1.4027 +SD.log_k_JSE76 1.1920 0.40313 1.9809 +SD.f_cyan_ilr_1 0.3853 0.13640 0.6343 +SD.f_cyan_ilr_2 0.7246 0.10076 1.3485 +SD.f_JCZ38_qlogis 1.3822 -0.20997 2.9744 +SD.f_JSE76_qlogis 2.0799 -72.53027 76.6901 + +Variance model: + est. lower upper +a.1 2.07062 1.84329 2.2980 +b.1 0.06227 0.05124 0.0733 + +Backtransformed parameters: + est. lower upper +cyan_free_0 1.011e+02 9.899e+01 103.21190 +k_cyan_free 4.203e-02 2.695e-02 0.06557 +k_cyan_free_bound 3.396e-02 2.651e-02 0.04350 +k_cyan_bound_free 2.213e-02 1.594e-02 0.03073 +k_JCZ38 8.887e-02 4.941e-02 0.15984 +k_J9Z38 6.251e-03 2.876e-03 0.01359 +k_JSE76 4.396e-02 1.481e-02 0.13054 +f_cyan_free_to_JCZ38 6.590e-01 5.557e-01 0.95365 +f_cyan_free_to_J9Z38 2.429e-01 5.557e-01 0.95365 +f_JCZ38_to_JSE76 9.713e-01 6.065e-01 0.99866 +f_JSE76_to_JCZ38 9.965e-01 6.067e-10 1.00000 + +Estimated Eigenvalues of SFORB model(s): +cyan_b1 cyan_b2 cyan_g +0.08749 0.01063 0.40855 + +Resulting formation fractions: + ff +cyan_free_JCZ38 0.65905 +cyan_free_J9Z38 0.24291 +cyan_free_sink 0.09805 +cyan_free 1.00000 +JCZ38_JSE76 0.97132 +JCZ38_sink 0.02868 +JSE76_JCZ38 0.99650 +JSE76_sink 0.00350 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_cyan_b1 DT50_cyan_b2 +cyan 24.91 167.16 50.32 7.922 65.19 +JCZ38 7.80 25.91 NA NA NA +J9Z38 110.89 368.36 NA NA NA +JSE76 15.77 52.38 NA NA NA + +</code></pre> +<p></p> +</div> +<div class="section level4"> +<h4 id="pathway-2-refined-fits">Pathway 2, refined fits<a class="anchor" aria-label="anchor" href="#pathway-2-refined-fits"></a> +</h4> +<caption> +Hierarchical FOMC path 2 fit with reduced random effects, two-component +error +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 11:18:41 2023 +Date of summary: Sat Jan 28 11:22:29 2023 + +Equations: +d_cyan/dt = - (alpha/beta) * 1/((time/beta) + 1) * cyan +d_JCZ38/dt = + f_cyan_to_JCZ38 * (alpha/beta) * 1/((time/beta) + 1) * + cyan - k_JCZ38 * JCZ38 + f_JSE76_to_JCZ38 * k_JSE76 * JSE76 +d_J9Z38/dt = + f_cyan_to_J9Z38 * (alpha/beta) * 1/((time/beta) + 1) * + cyan - k_J9Z38 * J9Z38 +d_JSE76/dt = + f_JCZ38_to_JSE76 * k_JCZ38 * JCZ38 - k_JSE76 * JSE76 + +Data: +433 observations of 4 variable(s) grouped in 5 datasets + +Model predictions using solution type deSolve + +Fitted in 1957.271 s +Using 300, 100 iterations and 10 chains + +Variance model: Two-component variance function + +Starting values for degradation parameters: + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 + 101.9028 -1.9055 -5.0249 -2.5646 0.6807 + f_cyan_ilr_2 f_JCZ38_qlogis f_JSE76_qlogis log_alpha log_beta + 4.8883 16.0676 9.3923 -0.1346 3.0364 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 +cyan_0 6.321 0.000 0.000 0.000 0.0000 +log_k_JCZ38 0.000 1.392 0.000 0.000 0.0000 +log_k_J9Z38 0.000 0.000 1.561 0.000 0.0000 +log_k_JSE76 0.000 0.000 0.000 3.614 0.0000 +f_cyan_ilr_1 0.000 0.000 0.000 0.000 0.6339 +f_cyan_ilr_2 0.000 0.000 0.000 0.000 0.0000 +f_JCZ38_qlogis 0.000 0.000 0.000 0.000 0.0000 +f_JSE76_qlogis 0.000 0.000 0.000 0.000 0.0000 +log_alpha 0.000 0.000 0.000 0.000 0.0000 +log_beta 0.000 0.000 0.000 0.000 0.0000 + f_cyan_ilr_2 f_JCZ38_qlogis f_JSE76_qlogis log_alpha log_beta +cyan_0 0.00 0.00 0.00 0.0000 0.0000 +log_k_JCZ38 0.00 0.00 0.00 0.0000 0.0000 +log_k_J9Z38 0.00 0.00 0.00 0.0000 0.0000 +log_k_JSE76 0.00 0.00 0.00 0.0000 0.0000 +f_cyan_ilr_1 0.00 0.00 0.00 0.0000 0.0000 +f_cyan_ilr_2 10.41 0.00 0.00 0.0000 0.0000 +f_JCZ38_qlogis 0.00 12.24 0.00 0.0000 0.0000 +f_JSE76_qlogis 0.00 0.00 15.13 0.0000 0.0000 +log_alpha 0.00 0.00 0.00 0.3701 0.0000 +log_beta 0.00 0.00 0.00 0.0000 0.5662 + +Starting values for error model parameters: +a.1 b.1 + 1 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 2251 2244 -1106 + +Optimised parameters: + est. lower upper +cyan_0 101.05768 NA NA +log_k_JCZ38 -2.73252 NA NA +log_k_J9Z38 -5.07399 NA NA +log_k_JSE76 -3.52863 NA NA +f_cyan_ilr_1 0.72176 NA NA +f_cyan_ilr_2 1.34610 NA NA +f_JCZ38_qlogis 2.08337 NA NA +f_JSE76_qlogis 1590.31880 NA NA +log_alpha -0.09336 NA NA +log_beta 3.10191 NA NA +a.1 2.08557 1.85439 2.31675 +b.1 0.06998 0.05800 0.08197 +SD.log_k_JCZ38 1.20053 0.43329 1.96777 +SD.log_k_J9Z38 0.85854 0.26708 1.45000 +SD.log_k_JSE76 0.62528 0.16061 1.08995 +SD.f_cyan_ilr_1 0.35190 0.12340 0.58039 +SD.f_cyan_ilr_2 0.85385 0.15391 1.55378 +SD.log_alpha 0.28971 0.08718 0.49225 +SD.log_beta 0.31614 0.05938 0.57290 + +Correlation is not available + +Random effects: + est. lower upper +SD.log_k_JCZ38 1.2005 0.43329 1.9678 +SD.log_k_J9Z38 0.8585 0.26708 1.4500 +SD.log_k_JSE76 0.6253 0.16061 1.0900 +SD.f_cyan_ilr_1 0.3519 0.12340 0.5804 +SD.f_cyan_ilr_2 0.8538 0.15391 1.5538 +SD.log_alpha 0.2897 0.08718 0.4923 +SD.log_beta 0.3161 0.05938 0.5729 + +Variance model: + est. lower upper +a.1 2.08557 1.854 2.31675 +b.1 0.06998 0.058 0.08197 + +Backtransformed parameters: + est. lower upper +cyan_0 1.011e+02 NA NA +k_JCZ38 6.506e-02 NA NA +k_J9Z38 6.257e-03 NA NA +k_JSE76 2.935e-02 NA NA +f_cyan_to_JCZ38 6.776e-01 NA NA +f_cyan_to_J9Z38 2.442e-01 NA NA +f_JCZ38_to_JSE76 8.893e-01 NA NA +f_JSE76_to_JCZ38 1.000e+00 NA NA +alpha 9.109e-01 NA NA +beta 2.224e+01 NA NA + +Resulting formation fractions: + ff +cyan_JCZ38 0.67761 +cyan_J9Z38 0.24417 +cyan_sink 0.07822 +JCZ38_JSE76 0.88928 +JCZ38_sink 0.11072 +JSE76_JCZ38 1.00000 +JSE76_sink 0.00000 + +Estimated disappearance times: + DT50 DT90 DT50back +cyan 25.36 256.37 77.18 +JCZ38 10.65 35.39 NA +J9Z38 110.77 367.98 NA +JSE76 23.62 78.47 NA + +</code></pre> +<p></p> +<caption> +Hierarchical DFOP path 2 fit with reduced random effects, constant +variance +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 11:16:32 2023 +Date of summary: Sat Jan 28 11:22:29 2023 + +Equations: +d_cyan/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * + time)) / (g * exp(-k1 * time) + (1 - g) * exp(-k2 * time))) + * cyan +d_JCZ38/dt = + f_cyan_to_JCZ38 * ((k1 * g * exp(-k1 * time) + k2 * (1 - + g) * exp(-k2 * time)) / (g * exp(-k1 * time) + (1 - g) * + exp(-k2 * time))) * cyan - k_JCZ38 * JCZ38 + + f_JSE76_to_JCZ38 * k_JSE76 * JSE76 +d_J9Z38/dt = + f_cyan_to_J9Z38 * ((k1 * g * exp(-k1 * time) + k2 * (1 - + g) * exp(-k2 * time)) / (g * exp(-k1 * time) + (1 - g) * + exp(-k2 * time))) * cyan - k_J9Z38 * J9Z38 +d_JSE76/dt = + f_JCZ38_to_JSE76 * k_JCZ38 * JCZ38 - k_JSE76 * JSE76 + +Data: +433 observations of 4 variable(s) grouped in 5 datasets + +Model predictions using solution type deSolve + +Fitted in 1828.403 s +Using 300, 100 iterations and 10 chains + +Variance model: Constant variance + +Starting values for degradation parameters: + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 + 102.4358 -2.3107 -5.3123 -3.7120 0.6753 + f_cyan_ilr_2 f_JCZ38_qlogis f_JSE76_qlogis log_k1 log_k2 + 1.1462 12.4095 12.3630 -1.9317 -4.4557 + g_qlogis + -0.5648 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 +cyan_0 4.594 0.0000 0.000 0.0 0.0000 +log_k_JCZ38 0.000 0.7966 0.000 0.0 0.0000 +log_k_J9Z38 0.000 0.0000 1.561 0.0 0.0000 +log_k_JSE76 0.000 0.0000 0.000 0.8 0.0000 +f_cyan_ilr_1 0.000 0.0000 0.000 0.0 0.6349 +f_cyan_ilr_2 0.000 0.0000 0.000 0.0 0.0000 +f_JCZ38_qlogis 0.000 0.0000 0.000 0.0 0.0000 +f_JSE76_qlogis 0.000 0.0000 0.000 0.0 0.0000 +log_k1 0.000 0.0000 0.000 0.0 0.0000 +log_k2 0.000 0.0000 0.000 0.0 0.0000 +g_qlogis 0.000 0.0000 0.000 0.0 0.0000 + f_cyan_ilr_2 f_JCZ38_qlogis f_JSE76_qlogis log_k1 log_k2 +cyan_0 0.000 0.00 0.0 0.000 0.0000 +log_k_JCZ38 0.000 0.00 0.0 0.000 0.0000 +log_k_J9Z38 0.000 0.00 0.0 0.000 0.0000 +log_k_JSE76 0.000 0.00 0.0 0.000 0.0000 +f_cyan_ilr_1 0.000 0.00 0.0 0.000 0.0000 +f_cyan_ilr_2 1.797 0.00 0.0 0.000 0.0000 +f_JCZ38_qlogis 0.000 13.85 0.0 0.000 0.0000 +f_JSE76_qlogis 0.000 0.00 14.1 0.000 0.0000 +log_k1 0.000 0.00 0.0 1.106 0.0000 +log_k2 0.000 0.00 0.0 0.000 0.6141 +g_qlogis 0.000 0.00 0.0 0.000 0.0000 + g_qlogis +cyan_0 0.000 +log_k_JCZ38 0.000 +log_k_J9Z38 0.000 +log_k_JSE76 0.000 +f_cyan_ilr_1 0.000 +f_cyan_ilr_2 0.000 +f_JCZ38_qlogis 0.000 +f_JSE76_qlogis 0.000 +log_k1 0.000 +log_k2 0.000 +g_qlogis 1.595 + +Starting values for error model parameters: +a.1 + 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 2282 2274 -1121 + +Optimised parameters: + est. lower upper +cyan_0 102.5254 NA NA +log_k_JCZ38 -2.9358 NA NA +log_k_J9Z38 -5.1424 NA NA +log_k_JSE76 -3.6458 NA NA +f_cyan_ilr_1 0.6957 NA NA +f_cyan_ilr_2 0.6635 NA NA +f_JCZ38_qlogis 4984.8163 NA NA +f_JSE76_qlogis 1.9415 NA NA +log_k1 -1.9456 NA NA +log_k2 -4.4705 NA NA +g_qlogis -0.5117 NA NA +a.1 2.7455 2.55392 2.9370 +SD.log_k_JCZ38 1.3163 0.47635 2.1563 +SD.log_k_J9Z38 0.7162 0.16133 1.2711 +SD.log_k_JSE76 0.6457 0.15249 1.1390 +SD.f_cyan_ilr_1 0.3424 0.11714 0.5677 +SD.f_cyan_ilr_2 0.4524 0.09709 0.8077 +SD.log_k1 0.7353 0.25445 1.2161 +SD.log_k2 0.5137 0.18206 0.8453 +SD.g_qlogis 0.9857 0.35651 1.6148 + +Correlation is not available + +Random effects: + est. lower upper +SD.log_k_JCZ38 1.3163 0.47635 2.1563 +SD.log_k_J9Z38 0.7162 0.16133 1.2711 +SD.log_k_JSE76 0.6457 0.15249 1.1390 +SD.f_cyan_ilr_1 0.3424 0.11714 0.5677 +SD.f_cyan_ilr_2 0.4524 0.09709 0.8077 +SD.log_k1 0.7353 0.25445 1.2161 +SD.log_k2 0.5137 0.18206 0.8453 +SD.g_qlogis 0.9857 0.35651 1.6148 + +Variance model: + est. lower upper +a.1 2.745 2.554 2.937 + +Backtransformed parameters: + est. lower upper +cyan_0 1.025e+02 NA NA +k_JCZ38 5.309e-02 NA NA +k_J9Z38 5.844e-03 NA NA +k_JSE76 2.610e-02 NA NA +f_cyan_to_JCZ38 6.079e-01 NA NA +f_cyan_to_J9Z38 2.272e-01 NA NA +f_JCZ38_to_JSE76 1.000e+00 NA NA +f_JSE76_to_JCZ38 8.745e-01 NA NA +k1 1.429e-01 NA NA +k2 1.144e-02 NA NA +g 3.748e-01 NA NA + +Resulting formation fractions: + ff +cyan_JCZ38 0.6079 +cyan_J9Z38 0.2272 +cyan_sink 0.1649 +JCZ38_JSE76 1.0000 +JCZ38_sink 0.0000 +JSE76_JCZ38 0.8745 +JSE76_sink 0.1255 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_k1 DT50_k2 +cyan 22.29 160.20 48.22 4.85 60.58 +JCZ38 13.06 43.37 NA NA NA +J9Z38 118.61 394.02 NA NA NA +JSE76 26.56 88.22 NA NA NA + +</code></pre> +<p></p> +<caption> +Hierarchical DFOP path 2 fit with reduced random effects, two-component +error +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 11:22:28 2023 +Date of summary: Sat Jan 28 11:22:29 2023 + +Equations: +d_cyan/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * + time)) / (g * exp(-k1 * time) + (1 - g) * exp(-k2 * time))) + * cyan +d_JCZ38/dt = + f_cyan_to_JCZ38 * ((k1 * g * exp(-k1 * time) + k2 * (1 - + g) * exp(-k2 * time)) / (g * exp(-k1 * time) + (1 - g) * + exp(-k2 * time))) * cyan - k_JCZ38 * JCZ38 + + f_JSE76_to_JCZ38 * k_JSE76 * JSE76 +d_J9Z38/dt = + f_cyan_to_J9Z38 * ((k1 * g * exp(-k1 * time) + k2 * (1 - + g) * exp(-k2 * time)) / (g * exp(-k1 * time) + (1 - g) * + exp(-k2 * time))) * cyan - k_J9Z38 * J9Z38 +d_JSE76/dt = + f_JCZ38_to_JSE76 * k_JCZ38 * JCZ38 - k_JSE76 * JSE76 + +Data: +433 observations of 4 variable(s) grouped in 5 datasets + +Model predictions using solution type deSolve + +Fitted in 2183.989 s +Using 300, 100 iterations and 10 chains + +Variance model: Two-component variance function + +Starting values for degradation parameters: + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 + 101.7523 -1.5948 -5.0119 -2.2723 0.6719 + f_cyan_ilr_2 f_JCZ38_qlogis f_JSE76_qlogis log_k1 log_k2 + 5.1681 12.8238 12.4130 -2.0057 -4.5526 + g_qlogis + -0.5805 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + cyan_0 log_k_JCZ38 log_k_J9Z38 log_k_JSE76 f_cyan_ilr_1 +cyan_0 5.627 0.000 0.000 0.000 0.0000 +log_k_JCZ38 0.000 2.327 0.000 0.000 0.0000 +log_k_J9Z38 0.000 0.000 1.664 0.000 0.0000 +log_k_JSE76 0.000 0.000 0.000 4.566 0.0000 +f_cyan_ilr_1 0.000 0.000 0.000 0.000 0.6519 +f_cyan_ilr_2 0.000 0.000 0.000 0.000 0.0000 +f_JCZ38_qlogis 0.000 0.000 0.000 0.000 0.0000 +f_JSE76_qlogis 0.000 0.000 0.000 0.000 0.0000 +log_k1 0.000 0.000 0.000 0.000 0.0000 +log_k2 0.000 0.000 0.000 0.000 0.0000 +g_qlogis 0.000 0.000 0.000 0.000 0.0000 + f_cyan_ilr_2 f_JCZ38_qlogis f_JSE76_qlogis log_k1 log_k2 +cyan_0 0.0 0.00 0.00 0.0000 0.0000 +log_k_JCZ38 0.0 0.00 0.00 0.0000 0.0000 +log_k_J9Z38 0.0 0.00 0.00 0.0000 0.0000 +log_k_JSE76 0.0 0.00 0.00 0.0000 0.0000 +f_cyan_ilr_1 0.0 0.00 0.00 0.0000 0.0000 +f_cyan_ilr_2 10.1 0.00 0.00 0.0000 0.0000 +f_JCZ38_qlogis 0.0 13.99 0.00 0.0000 0.0000 +f_JSE76_qlogis 0.0 0.00 14.15 0.0000 0.0000 +log_k1 0.0 0.00 0.00 0.8452 0.0000 +log_k2 0.0 0.00 0.00 0.0000 0.5968 +g_qlogis 0.0 0.00 0.00 0.0000 0.0000 + g_qlogis +cyan_0 0.000 +log_k_JCZ38 0.000 +log_k_J9Z38 0.000 +log_k_JSE76 0.000 +f_cyan_ilr_1 0.000 +f_cyan_ilr_2 0.000 +f_JCZ38_qlogis 0.000 +f_JSE76_qlogis 0.000 +log_k1 0.000 +log_k2 0.000 +g_qlogis 1.691 + +Starting values for error model parameters: +a.1 b.1 + 1 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 2232 2224 -1096 + +Optimised parameters: + est. lower upper +cyan_0 101.20051 NA NA +log_k_JCZ38 -2.93542 NA NA +log_k_J9Z38 -5.03151 NA NA +log_k_JSE76 -3.67679 NA NA +f_cyan_ilr_1 0.67290 NA NA +f_cyan_ilr_2 0.99787 NA NA +f_JCZ38_qlogis 348.32484 NA NA +f_JSE76_qlogis 1.87846 NA NA +log_k1 -2.32738 NA NA +log_k2 -4.61295 NA NA +g_qlogis -0.38342 NA NA +a.1 2.06184 1.83746 2.28622 +b.1 0.06329 0.05211 0.07447 +SD.log_k_JCZ38 1.29042 0.47468 2.10617 +SD.log_k_J9Z38 0.84235 0.25903 1.42566 +SD.log_k_JSE76 0.56930 0.13934 0.99926 +SD.f_cyan_ilr_1 0.35183 0.12298 0.58068 +SD.f_cyan_ilr_2 0.77269 0.17908 1.36631 +SD.log_k2 0.28549 0.09210 0.47888 +SD.g_qlogis 0.93830 0.34568 1.53093 + +Correlation is not available + +Random effects: + est. lower upper +SD.log_k_JCZ38 1.2904 0.4747 2.1062 +SD.log_k_J9Z38 0.8423 0.2590 1.4257 +SD.log_k_JSE76 0.5693 0.1393 0.9993 +SD.f_cyan_ilr_1 0.3518 0.1230 0.5807 +SD.f_cyan_ilr_2 0.7727 0.1791 1.3663 +SD.log_k2 0.2855 0.0921 0.4789 +SD.g_qlogis 0.9383 0.3457 1.5309 + +Variance model: + est. lower upper +a.1 2.06184 1.83746 2.28622 +b.1 0.06329 0.05211 0.07447 + +Backtransformed parameters: + est. lower upper +cyan_0 1.012e+02 NA NA +k_JCZ38 5.311e-02 NA NA +k_J9Z38 6.529e-03 NA NA +k_JSE76 2.530e-02 NA NA +f_cyan_to_JCZ38 6.373e-01 NA NA +f_cyan_to_J9Z38 2.461e-01 NA NA +f_JCZ38_to_JSE76 1.000e+00 NA NA +f_JSE76_to_JCZ38 8.674e-01 NA NA +k1 9.755e-02 NA NA +k2 9.922e-03 NA NA +g 4.053e-01 NA NA + +Resulting formation fractions: + ff +cyan_JCZ38 0.6373 +cyan_J9Z38 0.2461 +cyan_sink 0.1167 +JCZ38_JSE76 1.0000 +JCZ38_sink 0.0000 +JSE76_JCZ38 0.8674 +JSE76_sink 0.1326 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_k1 DT50_k2 +cyan 24.93 179.68 54.09 7.105 69.86 +JCZ38 13.05 43.36 NA NA NA +J9Z38 106.16 352.67 NA NA NA +JSE76 27.39 91.00 NA NA NA + +</code></pre> +<p></p> +<caption> +Hierarchical SFORB path 2 fit with reduced random effects, constant +variance +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 11:17:37 2023 +Date of summary: Sat Jan 28 11:22:29 2023 + +Equations: +d_cyan_free/dt = - k_cyan_free * cyan_free - k_cyan_free_bound * + cyan_free + k_cyan_bound_free * cyan_bound +d_cyan_bound/dt = + k_cyan_free_bound * cyan_free - k_cyan_bound_free * + cyan_bound +d_JCZ38/dt = + f_cyan_free_to_JCZ38 * k_cyan_free * cyan_free - k_JCZ38 + * JCZ38 + f_JSE76_to_JCZ38 * k_JSE76 * JSE76 +d_J9Z38/dt = + f_cyan_free_to_J9Z38 * k_cyan_free * cyan_free - k_J9Z38 + * J9Z38 +d_JSE76/dt = + f_JCZ38_to_JSE76 * k_JCZ38 * JCZ38 - k_JSE76 * JSE76 + +Data: +433 observations of 4 variable(s) grouped in 5 datasets + +Model predictions using solution type deSolve + +Fitted in 1893.29 s +Using 300, 100 iterations and 10 chains + +Variance model: Constant variance + +Starting values for degradation parameters: + cyan_free_0 log_k_cyan_free log_k_cyan_free_bound + 102.4394 -2.7673 -2.8942 +log_k_cyan_bound_free log_k_JCZ38 log_k_J9Z38 + -3.6201 -2.3107 -5.3123 + log_k_JSE76 f_cyan_ilr_1 f_cyan_ilr_2 + -3.7120 0.6754 1.1448 + f_JCZ38_qlogis f_JSE76_qlogis + 13.2672 13.3538 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + cyan_free_0 log_k_cyan_free log_k_cyan_free_bound +cyan_free_0 4.589 0.0000 0.00 +log_k_cyan_free 0.000 0.4849 0.00 +log_k_cyan_free_bound 0.000 0.0000 1.62 +log_k_cyan_bound_free 0.000 0.0000 0.00 +log_k_JCZ38 0.000 0.0000 0.00 +log_k_J9Z38 0.000 0.0000 0.00 +log_k_JSE76 0.000 0.0000 0.00 +f_cyan_ilr_1 0.000 0.0000 0.00 +f_cyan_ilr_2 0.000 0.0000 0.00 +f_JCZ38_qlogis 0.000 0.0000 0.00 +f_JSE76_qlogis 0.000 0.0000 0.00 + log_k_cyan_bound_free log_k_JCZ38 log_k_J9Z38 log_k_JSE76 +cyan_free_0 0.000 0.0000 0.000 0.0 +log_k_cyan_free 0.000 0.0000 0.000 0.0 +log_k_cyan_free_bound 0.000 0.0000 0.000 0.0 +log_k_cyan_bound_free 1.197 0.0000 0.000 0.0 +log_k_JCZ38 0.000 0.7966 0.000 0.0 +log_k_J9Z38 0.000 0.0000 1.561 0.0 +log_k_JSE76 0.000 0.0000 0.000 0.8 +f_cyan_ilr_1 0.000 0.0000 0.000 0.0 +f_cyan_ilr_2 0.000 0.0000 0.000 0.0 +f_JCZ38_qlogis 0.000 0.0000 0.000 0.0 +f_JSE76_qlogis 0.000 0.0000 0.000 0.0 + f_cyan_ilr_1 f_cyan_ilr_2 f_JCZ38_qlogis f_JSE76_qlogis +cyan_free_0 0.0000 0.000 0.00 0.00 +log_k_cyan_free 0.0000 0.000 0.00 0.00 +log_k_cyan_free_bound 0.0000 0.000 0.00 0.00 +log_k_cyan_bound_free 0.0000 0.000 0.00 0.00 +log_k_JCZ38 0.0000 0.000 0.00 0.00 +log_k_J9Z38 0.0000 0.000 0.00 0.00 +log_k_JSE76 0.0000 0.000 0.00 0.00 +f_cyan_ilr_1 0.6349 0.000 0.00 0.00 +f_cyan_ilr_2 0.0000 1.797 0.00 0.00 +f_JCZ38_qlogis 0.0000 0.000 13.84 0.00 +f_JSE76_qlogis 0.0000 0.000 0.00 14.66 + +Starting values for error model parameters: +a.1 + 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 2279 2272 -1120 + +Optimised parameters: + est. lower upper +cyan_free_0 102.5621 NA NA +log_k_cyan_free -2.8531 NA NA +log_k_cyan_free_bound -2.6916 NA NA +log_k_cyan_bound_free -3.5032 NA NA +log_k_JCZ38 -2.9436 NA NA +log_k_J9Z38 -5.1140 NA NA +log_k_JSE76 -3.6472 NA NA +f_cyan_ilr_1 0.6887 NA NA +f_cyan_ilr_2 0.6874 NA NA +f_JCZ38_qlogis 4063.6389 NA NA +f_JSE76_qlogis 1.9556 NA NA +a.1 2.7460 2.55451 2.9376 +SD.log_k_cyan_free 0.3131 0.09841 0.5277 +SD.log_k_cyan_free_bound 0.8850 0.29909 1.4710 +SD.log_k_cyan_bound_free 0.6167 0.20391 1.0295 +SD.log_k_JCZ38 1.3555 0.49101 2.2200 +SD.log_k_J9Z38 0.7200 0.16166 1.2783 +SD.log_k_JSE76 0.6252 0.14619 1.1042 +SD.f_cyan_ilr_1 0.3386 0.11447 0.5627 +SD.f_cyan_ilr_2 0.4699 0.09810 0.8417 + +Correlation is not available + +Random effects: + est. lower upper +SD.log_k_cyan_free 0.3131 0.09841 0.5277 +SD.log_k_cyan_free_bound 0.8850 0.29909 1.4710 +SD.log_k_cyan_bound_free 0.6167 0.20391 1.0295 +SD.log_k_JCZ38 1.3555 0.49101 2.2200 +SD.log_k_J9Z38 0.7200 0.16166 1.2783 +SD.log_k_JSE76 0.6252 0.14619 1.1042 +SD.f_cyan_ilr_1 0.3386 0.11447 0.5627 +SD.f_cyan_ilr_2 0.4699 0.09810 0.8417 + +Variance model: + est. lower upper +a.1 2.746 2.555 2.938 + +Backtransformed parameters: + est. lower upper +cyan_free_0 1.026e+02 NA NA +k_cyan_free 5.767e-02 NA NA +k_cyan_free_bound 6.777e-02 NA NA +k_cyan_bound_free 3.010e-02 NA NA +k_JCZ38 5.267e-02 NA NA +k_J9Z38 6.012e-03 NA NA +k_JSE76 2.606e-02 NA NA +f_cyan_free_to_JCZ38 6.089e-01 NA NA +f_cyan_free_to_J9Z38 2.299e-01 NA NA +f_JCZ38_to_JSE76 1.000e+00 NA NA +f_JSE76_to_JCZ38 8.761e-01 NA NA + +Estimated Eigenvalues of SFORB model(s): +cyan_b1 cyan_b2 cyan_g + 0.1434 0.0121 0.3469 + +Resulting formation fractions: + ff +cyan_free_JCZ38 0.6089 +cyan_free_J9Z38 0.2299 +cyan_free_sink 0.1612 +cyan_free 1.0000 +JCZ38_JSE76 1.0000 +JCZ38_sink 0.0000 +JSE76_JCZ38 0.8761 +JSE76_sink 0.1239 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_cyan_b1 DT50_cyan_b2 +cyan 23.94 155.06 46.68 4.832 57.28 +JCZ38 13.16 43.71 NA NA NA +J9Z38 115.30 383.02 NA NA NA +JSE76 26.59 88.35 NA NA NA + +</code></pre> +<p></p> +<caption> +Hierarchical SFORB path 2 fit with reduced random effects, two-component +error +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 11:21:01 2023 +Date of summary: Sat Jan 28 11:22:29 2023 + +Equations: +d_cyan_free/dt = - k_cyan_free * cyan_free - k_cyan_free_bound * + cyan_free + k_cyan_bound_free * cyan_bound +d_cyan_bound/dt = + k_cyan_free_bound * cyan_free - k_cyan_bound_free * + cyan_bound +d_JCZ38/dt = + f_cyan_free_to_JCZ38 * k_cyan_free * cyan_free - k_JCZ38 + * JCZ38 + f_JSE76_to_JCZ38 * k_JSE76 * JSE76 +d_J9Z38/dt = + f_cyan_free_to_J9Z38 * k_cyan_free * cyan_free - k_J9Z38 + * J9Z38 +d_JSE76/dt = + f_JCZ38_to_JSE76 * k_JCZ38 * JCZ38 - k_JSE76 * JSE76 + +Data: +433 observations of 4 variable(s) grouped in 5 datasets + +Model predictions using solution type deSolve + +Fitted in 2097.842 s +Using 300, 100 iterations and 10 chains + +Variance model: Two-component variance function + +Starting values for degradation parameters: + cyan_free_0 log_k_cyan_free log_k_cyan_free_bound + 101.751 -2.837 -3.016 +log_k_cyan_bound_free log_k_JCZ38 log_k_J9Z38 + -3.660 -2.299 -5.313 + log_k_JSE76 f_cyan_ilr_1 f_cyan_ilr_2 + -3.699 0.672 5.873 + f_JCZ38_qlogis f_JSE76_qlogis + 13.216 13.338 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + cyan_free_0 log_k_cyan_free log_k_cyan_free_bound +cyan_free_0 5.629 0.000 0.000 +log_k_cyan_free 0.000 0.446 0.000 +log_k_cyan_free_bound 0.000 0.000 1.449 +log_k_cyan_bound_free 0.000 0.000 0.000 +log_k_JCZ38 0.000 0.000 0.000 +log_k_J9Z38 0.000 0.000 0.000 +log_k_JSE76 0.000 0.000 0.000 +f_cyan_ilr_1 0.000 0.000 0.000 +f_cyan_ilr_2 0.000 0.000 0.000 +f_JCZ38_qlogis 0.000 0.000 0.000 +f_JSE76_qlogis 0.000 0.000 0.000 + log_k_cyan_bound_free log_k_JCZ38 log_k_J9Z38 log_k_JSE76 +cyan_free_0 0.000 0.0000 0.000 0.0000 +log_k_cyan_free 0.000 0.0000 0.000 0.0000 +log_k_cyan_free_bound 0.000 0.0000 0.000 0.0000 +log_k_cyan_bound_free 1.213 0.0000 0.000 0.0000 +log_k_JCZ38 0.000 0.7801 0.000 0.0000 +log_k_J9Z38 0.000 0.0000 1.575 0.0000 +log_k_JSE76 0.000 0.0000 0.000 0.8078 +f_cyan_ilr_1 0.000 0.0000 0.000 0.0000 +f_cyan_ilr_2 0.000 0.0000 0.000 0.0000 +f_JCZ38_qlogis 0.000 0.0000 0.000 0.0000 +f_JSE76_qlogis 0.000 0.0000 0.000 0.0000 + f_cyan_ilr_1 f_cyan_ilr_2 f_JCZ38_qlogis f_JSE76_qlogis +cyan_free_0 0.0000 0.00 0.00 0.00 +log_k_cyan_free 0.0000 0.00 0.00 0.00 +log_k_cyan_free_bound 0.0000 0.00 0.00 0.00 +log_k_cyan_bound_free 0.0000 0.00 0.00 0.00 +log_k_JCZ38 0.0000 0.00 0.00 0.00 +log_k_J9Z38 0.0000 0.00 0.00 0.00 +log_k_JSE76 0.0000 0.00 0.00 0.00 +f_cyan_ilr_1 0.6519 0.00 0.00 0.00 +f_cyan_ilr_2 0.0000 10.78 0.00 0.00 +f_JCZ38_qlogis 0.0000 0.00 13.96 0.00 +f_JSE76_qlogis 0.0000 0.00 0.00 14.69 + +Starting values for error model parameters: +a.1 b.1 + 1 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 2236 2228 -1098 + +Optimised parameters: + est. lower upper +cyan_free_0 100.72760 NA NA +log_k_cyan_free -3.18281 NA NA +log_k_cyan_free_bound -3.37924 NA NA +log_k_cyan_bound_free -3.77107 NA NA +log_k_JCZ38 -2.92811 NA NA +log_k_J9Z38 -5.02759 NA NA +log_k_JSE76 -3.65835 NA NA +f_cyan_ilr_1 0.67390 NA NA +f_cyan_ilr_2 1.15106 NA NA +f_JCZ38_qlogis 827.82299 NA NA +f_JSE76_qlogis 1.83064 NA NA +a.1 2.06921 1.84443 2.29399 +b.1 0.06391 0.05267 0.07515 +SD.log_k_cyan_free 0.50518 0.18962 0.82075 +SD.log_k_cyan_bound_free 0.30991 0.08170 0.53813 +SD.log_k_JCZ38 1.26661 0.46578 2.06744 +SD.log_k_J9Z38 0.88272 0.27813 1.48730 +SD.log_k_JSE76 0.53050 0.12561 0.93538 +SD.f_cyan_ilr_1 0.35547 0.12461 0.58633 +SD.f_cyan_ilr_2 0.91446 0.20131 1.62761 + +Correlation is not available + +Random effects: + est. lower upper +SD.log_k_cyan_free 0.5052 0.1896 0.8207 +SD.log_k_cyan_bound_free 0.3099 0.0817 0.5381 +SD.log_k_JCZ38 1.2666 0.4658 2.0674 +SD.log_k_J9Z38 0.8827 0.2781 1.4873 +SD.log_k_JSE76 0.5305 0.1256 0.9354 +SD.f_cyan_ilr_1 0.3555 0.1246 0.5863 +SD.f_cyan_ilr_2 0.9145 0.2013 1.6276 + +Variance model: + est. lower upper +a.1 2.06921 1.84443 2.29399 +b.1 0.06391 0.05267 0.07515 + +Backtransformed parameters: + est. lower upper +cyan_free_0 1.007e+02 NA NA +k_cyan_free 4.147e-02 NA NA +k_cyan_free_bound 3.407e-02 NA NA +k_cyan_bound_free 2.303e-02 NA NA +k_JCZ38 5.350e-02 NA NA +k_J9Z38 6.555e-03 NA NA +k_JSE76 2.578e-02 NA NA +f_cyan_free_to_JCZ38 6.505e-01 NA NA +f_cyan_free_to_J9Z38 2.508e-01 NA NA +f_JCZ38_to_JSE76 1.000e+00 NA NA +f_JSE76_to_JCZ38 8.618e-01 NA NA + +Estimated Eigenvalues of SFORB model(s): +cyan_b1 cyan_b2 cyan_g +0.08768 0.01089 0.39821 + +Resulting formation fractions: + ff +cyan_free_JCZ38 0.65053 +cyan_free_J9Z38 0.25082 +cyan_free_sink 0.09864 +cyan_free 1.00000 +JCZ38_JSE76 1.00000 +JCZ38_sink 0.00000 +JSE76_JCZ38 0.86184 +JSE76_sink 0.13816 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_cyan_b1 DT50_cyan_b2 +cyan 25.32 164.79 49.61 7.906 63.64 +JCZ38 12.96 43.04 NA NA NA +J9Z38 105.75 351.29 NA NA NA +JSE76 26.89 89.33 NA NA NA + +</code></pre> +<p></p> +</div> +</div> +<div class="section level3"> +<h3 id="session-info">Session info<a class="anchor" aria-label="anchor" href="#session-info"></a> +</h3> +<pre><code>R version 4.2.2 Patched (2022-11-10 r83330) +Platform: x86_64-pc-linux-gnu (64-bit) +Running under: Debian GNU/Linux bookworm/sid + +Matrix products: default +BLAS: /usr/lib/x86_64-linux-gnu/openblas-serial/libblas.so.3 +LAPACK: /usr/lib/x86_64-linux-gnu/openblas-serial/libopenblas-r0.3.21.so + +locale: + [1] LC_CTYPE=de_DE.UTF-8 LC_NUMERIC=C + [3] LC_TIME=de_DE.UTF-8 LC_COLLATE=de_DE.UTF-8 + [5] LC_MONETARY=de_DE.UTF-8 LC_MESSAGES=de_DE.UTF-8 + [7] LC_PAPER=de_DE.UTF-8 LC_NAME=C + [9] LC_ADDRESS=C LC_TELEPHONE=C +[11] LC_MEASUREMENT=de_DE.UTF-8 LC_IDENTIFICATION=C + +attached base packages: +[1] parallel stats graphics grDevices utils datasets methods +[8] base + +other attached packages: +[1] saemix_3.2 npde_3.3 knitr_1.41 mkin_1.2.2 + +loaded via a namespace (and not attached): + [1] mclust_6.0.0 lattice_0.20-45 prettyunits_1.1.1 ps_1.7.2 + [5] zoo_1.8-11 assertthat_0.2.1 rprojroot_2.0.3 digest_0.6.31 + [9] lmtest_0.9-40 utf8_1.2.2 R6_2.5.1 cellranger_1.1.0 +[13] evaluate_0.19 ggplot2_3.4.0 highr_0.9 pillar_1.8.1 +[17] rlang_1.0.6 readxl_1.4.1 callr_3.7.3 jquerylib_0.1.4 +[21] rmarkdown_2.19 pkgdown_2.0.7 textshaping_0.3.6 desc_1.4.2 +[25] stringr_1.5.0 munsell_0.5.0 compiler_4.2.2 xfun_0.35 +[29] pkgconfig_2.0.3 systemfonts_1.0.4 pkgbuild_1.4.0 htmltools_0.5.4 +[33] tidyselect_1.2.0 tibble_3.1.8 gridExtra_2.3 codetools_0.2-18 +[37] fansi_1.0.3 crayon_1.5.2 dplyr_1.0.10 grid_4.2.2 +[41] nlme_3.1-161 jsonlite_1.8.4 gtable_0.3.1 lifecycle_1.0.3 +[45] DBI_1.1.3 magrittr_2.0.3 scales_1.2.1 cli_3.5.0 +[49] stringi_1.7.8 cachem_1.0.6 fs_1.5.2 bslib_0.4.2 +[53] ragg_1.2.4 generics_0.1.3 vctrs_0.5.1 deSolve_1.34 +[57] tools_4.2.2 glue_1.6.2 purrr_1.0.0 processx_3.8.0 +[61] fastmap_1.1.0 yaml_2.3.6 inline_0.3.19 colorspace_2.0-3 +[65] memoise_2.0.1 sass_0.4.4 </code></pre> +</div> +<div class="section level3"> +<h3 id="hardware-info">Hardware info<a class="anchor" aria-label="anchor" href="#hardware-info"></a> +</h3> +<pre><code>CPU model: AMD Ryzen 9 7950X 16-Core Processor</code></pre> +<pre><code>MemTotal: 64940452 kB</code></pre> +</div> +</div> + </div> + + <div class="col-md-3 hidden-xs hidden-sm" id="pkgdown-sidebar"> + + <nav id="toc" data-toggle="toc"><h2 data-toc-skip>Contents</h2> + </nav> +</div> + +</div> + + + + <footer><div class="copyright"> + <p></p> +<p>Developed by Johannes Ranke.</p> +</div> + +<div class="pkgdown"> + <p></p> +<p>Site built with <a href="https://pkgdown.r-lib.org/" class="external-link">pkgdown</a> 2.0.7.</p> +</div> + + </footer> +</div> + + + + + + + </body> +</html> diff --git a/docs/dev/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-11-1.png b/docs/dev/articles/prebuilt/2022_cyan_pathway_files/figure-html/unnamed-chunk-11-1.png Binary files differnew file mode 100644 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class="col-md-9 contents"> + <div class="page-header toc-ignore"> + <h1 data-toc-skip>Testing hierarchical parent degradation kinetics +with residue data on dimethenamid and dimethenamid-P</h1> + <h4 data-toc-skip class="author">Johannes +Ranke</h4> + + <h4 data-toc-skip class="date">Last change on 5 January +2023, last compiled on 28 Januar 2023</h4> + + <small class="dont-index">Source: <a href="https://github.com/jranke/mkin/blob/HEAD/vignettes/prebuilt/2022_dmta_parent.rmd" class="external-link"><code>vignettes/prebuilt/2022_dmta_parent.rmd</code></a></small> + <div class="hidden name"><code>2022_dmta_parent.rmd</code></div> + + </div> + + + +<div class="section level2"> +<h2 id="introduction">Introduction<a class="anchor" aria-label="anchor" href="#introduction"></a> +</h2> +<p>The purpose of this document is to demonstrate how nonlinear +hierarchical models (NLHM) based on the parent degradation models SFO, +FOMC, DFOP and HS can be fitted with the mkin package.</p> +<p>It was assembled in the course of work package 1.1 of Project Number +173340 (Application of nonlinear hierarchical models to the kinetic +evaluation of chemical degradation data) of the German Environment +Agency carried out in 2022 and 2023.</p> +<p>The mkin package is used in version 1.2.2. It contains the test data +and the functions used in the evaluations. The <code>saemix</code> +package is used as a backend for fitting the NLHM, but is also loaded to +make the convergence plot function available.</p> +<p>This document is processed with the <code>knitr</code> package, which +also provides the <code>kable</code> function that is used to improve +the display of tabular data in R markdown documents. For parallel +processing, the <code>parallel</code> package is used.</p> +<div class="sourceCode" id="cb1"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="kw"><a href="https://rdrr.io/r/base/library.html" class="external-link">library</a></span><span class="op">(</span><span class="va"><a href="https://pkgdown.jrwb.de/mkin/">mkin</a></span><span class="op">)</span></span> +<span><span class="kw"><a href="https://rdrr.io/r/base/library.html" class="external-link">library</a></span><span class="op">(</span><span class="va"><a href="https://yihui.org/knitr/" class="external-link">knitr</a></span><span class="op">)</span></span> +<span><span class="kw"><a href="https://rdrr.io/r/base/library.html" class="external-link">library</a></span><span class="op">(</span><span class="va">saemix</span><span class="op">)</span></span> +<span><span class="kw"><a href="https://rdrr.io/r/base/library.html" class="external-link">library</a></span><span class="op">(</span><span class="va">parallel</span><span class="op">)</span></span> +<span><span class="va">n_cores</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/parallel/detectCores.html" class="external-link">detectCores</a></span><span class="op">(</span><span class="op">)</span></span> +<span><span class="kw">if</span> <span class="op">(</span><span class="fu"><a href="https://rdrr.io/r/base/Sys.info.html" class="external-link">Sys.info</a></span><span class="op">(</span><span class="op">)</span><span class="op">[</span><span class="st">"sysname"</span><span class="op">]</span> <span class="op">==</span> <span class="st">"Windows"</span><span class="op">)</span> <span class="op">{</span></span> +<span> <span class="va">cl</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/parallel/makeCluster.html" class="external-link">makePSOCKcluster</a></span><span class="op">(</span><span class="va">n_cores</span><span class="op">)</span></span> +<span><span class="op">}</span> <span class="kw">else</span> <span class="op">{</span></span> +<span> <span class="va">cl</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/parallel/makeCluster.html" class="external-link">makeForkCluster</a></span><span class="op">(</span><span class="va">n_cores</span><span class="op">)</span></span> +<span><span class="op">}</span></span></code></pre></div> +</div> +<div class="section level2"> +<h2 id="data">Data<a class="anchor" aria-label="anchor" href="#data"></a> +</h2> +<p>The test data are available in the mkin package as an object of class +<code>mkindsg</code> (mkin dataset group) under the identifier +<code>dimethenamid_2018</code>. The following preprocessing steps are +still necessary:</p> +<ul> +<li>The data available for the enantiomer dimethenamid-P (DMTAP) are +renamed to have the same substance name as the data for the racemic +mixture dimethenamid (DMTA). The reason for this is that no difference +between their degradation behaviour was identified in the EU risk +assessment.</li> +<li>The data for transformation products and unnecessary columns are +discarded</li> +<li>The observation times of each dataset are multiplied with the +corresponding normalisation factor also available in the dataset, in +order to make it possible to describe all datasets with a single set of +parameters that are independent of temperature</li> +<li>Finally, datasets observed in the same soil (<code>Elliot 1</code> +and <code>Elliot 2</code>) are combined, resulting in dimethenamid +(DMTA) data from six soils.</li> +</ul> +<p>The following commented R code performs this preprocessing.</p> +<div class="sourceCode" id="cb2"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="co"># Apply a function to each of the seven datasets in the mkindsg object to create a list</span></span> +<span><span class="va">dmta_ds</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/lapply.html" class="external-link">lapply</a></span><span class="op">(</span><span class="fl">1</span><span class="op">:</span><span class="fl">7</span>, <span class="kw">function</span><span class="op">(</span><span class="va">i</span><span class="op">)</span> <span class="op">{</span></span> +<span> <span class="va">ds_i</span> <span class="op"><-</span> <span class="va">dimethenamid_2018</span><span class="op">$</span><span class="va">ds</span><span class="op">[[</span><span class="va">i</span><span class="op">]</span><span class="op">]</span><span class="op">$</span><span class="va">data</span> <span class="co"># Get a dataset</span></span> +<span> <span class="va">ds_i</span><span class="op">[</span><span class="va">ds_i</span><span class="op">$</span><span class="va">name</span> <span class="op">==</span> <span class="st">"DMTAP"</span>, <span class="st">"name"</span><span class="op">]</span> <span class="op"><-</span> <span class="st">"DMTA"</span> <span class="co"># Rename DMTAP to DMTA</span></span> +<span> <span class="va">ds_i</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/subset.html" class="external-link">subset</a></span><span class="op">(</span><span class="va">ds_i</span>, <span class="va">name</span> <span class="op">==</span> <span class="st">"DMTA"</span>, <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"name"</span>, <span class="st">"time"</span>, <span class="st">"value"</span><span class="op">)</span><span class="op">)</span> <span class="co"># Select data</span></span> +<span> <span class="va">ds_i</span><span class="op">$</span><span class="va">time</span> <span class="op"><-</span> <span class="va">ds_i</span><span class="op">$</span><span class="va">time</span> <span class="op">*</span> <span class="va">dimethenamid_2018</span><span class="op">$</span><span class="va">f_time_norm</span><span class="op">[</span><span class="va">i</span><span class="op">]</span> <span class="co"># Normalise time</span></span> +<span> <span class="va">ds_i</span> <span class="co"># Return the dataset</span></span> +<span><span class="op">}</span><span class="op">)</span></span> +<span></span> +<span><span class="co"># Use dataset titles as names for the list elements</span></span> +<span><span class="fu"><a href="https://rdrr.io/r/base/names.html" class="external-link">names</a></span><span class="op">(</span><span class="va">dmta_ds</span><span class="op">)</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/lapply.html" class="external-link">sapply</a></span><span class="op">(</span><span class="va">dimethenamid_2018</span><span class="op">$</span><span class="va">ds</span>, <span class="kw">function</span><span class="op">(</span><span class="va">ds</span><span class="op">)</span> <span class="va">ds</span><span class="op">$</span><span class="va">title</span><span class="op">)</span></span> +<span></span> +<span><span class="co"># Combine data for Elliot soil to obtain a named list with six elements</span></span> +<span><span class="va">dmta_ds</span><span class="op">[[</span><span class="st">"Elliot"</span><span class="op">]</span><span class="op">]</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/cbind.html" class="external-link">rbind</a></span><span class="op">(</span><span class="va">dmta_ds</span><span class="op">[[</span><span class="st">"Elliot 1"</span><span class="op">]</span><span class="op">]</span>, <span class="va">dmta_ds</span><span class="op">[[</span><span class="st">"Elliot 2"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span> <span class="co">#</span></span> +<span><span class="va">dmta_ds</span><span class="op">[[</span><span class="st">"Elliot 1"</span><span class="op">]</span><span class="op">]</span> <span class="op"><-</span> <span class="cn">NULL</span></span> +<span><span class="va">dmta_ds</span><span class="op">[[</span><span class="st">"Elliot 2"</span><span class="op">]</span><span class="op">]</span> <span class="op"><-</span> <span class="cn">NULL</span></span></code></pre></div> +<p>The following tables show the 6 datasets.</p> +<div class="sourceCode" id="cb3"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="kw">for</span> <span class="op">(</span><span class="va">ds_name</span> <span class="kw">in</span> <span class="fu"><a href="https://rdrr.io/r/base/names.html" class="external-link">names</a></span><span class="op">(</span><span class="va">dmta_ds</span><span class="op">)</span><span class="op">)</span> <span class="op">{</span></span> +<span> <span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span><span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="fu"><a href="../../reference/mkin_long_to_wide.html">mkin_long_to_wide</a></span><span class="op">(</span><span class="va">dmta_ds</span><span class="op">[[</span><span class="va">ds_name</span><span class="op">]</span><span class="op">]</span><span class="op">)</span>,</span> +<span> caption <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/paste.html" class="external-link">paste</a></span><span class="op">(</span><span class="st">"Dataset"</span>, <span class="va">ds_name</span><span class="op">)</span>,</span> +<span> label <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/paste.html" class="external-link">paste0</a></span><span class="op">(</span><span class="st">"tab:"</span>, <span class="va">ds_name</span><span class="op">)</span>, booktabs <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span><span class="op">)</span></span> +<span> <span class="fu"><a href="https://rdrr.io/r/base/cat.html" class="external-link">cat</a></span><span class="op">(</span><span class="st">"\n\\clearpage\n"</span><span class="op">)</span></span> +<span><span class="op">}</span></span></code></pre></div> +<table class="table"> +<caption>Dataset Calke</caption> +<thead><tr class="header"> +<th align="right">time</th> +<th align="right">DMTA</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="right">0</td> +<td align="right">95.8</td> +</tr> +<tr class="even"> +<td align="right">0</td> +<td align="right">98.7</td> +</tr> +<tr class="odd"> +<td align="right">14</td> +<td align="right">60.5</td> +</tr> +<tr class="even"> +<td align="right">30</td> +<td align="right">39.1</td> +</tr> +<tr class="odd"> +<td align="right">59</td> +<td align="right">15.2</td> +</tr> +<tr class="even"> +<td align="right">120</td> +<td align="right">4.8</td> +</tr> +<tr class="odd"> +<td align="right">120</td> +<td align="right">4.6</td> +</tr> +</tbody> +</table> +<table class="table"> +<caption>Dataset Borstel</caption> +<thead><tr class="header"> +<th align="right">time</th> +<th align="right">DMTA</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="right">0.000000</td> +<td align="right">100.5</td> +</tr> +<tr class="even"> +<td align="right">0.000000</td> +<td align="right">99.6</td> +</tr> +<tr class="odd"> +<td align="right">1.941295</td> +<td align="right">91.9</td> +</tr> +<tr class="even"> +<td align="right">1.941295</td> +<td align="right">91.3</td> +</tr> +<tr class="odd"> +<td align="right">6.794534</td> +<td align="right">81.8</td> +</tr> +<tr class="even"> +<td align="right">6.794534</td> +<td align="right">82.1</td> +</tr> +<tr class="odd"> +<td align="right">13.589067</td> +<td align="right">69.1</td> +</tr> +<tr class="even"> +<td align="right">13.589067</td> +<td align="right">68.0</td> +</tr> +<tr class="odd"> +<td align="right">27.178135</td> +<td align="right">51.4</td> +</tr> +<tr class="even"> +<td align="right">27.178135</td> +<td align="right">51.4</td> +</tr> +<tr class="odd"> +<td align="right">56.297565</td> +<td align="right">27.6</td> +</tr> +<tr class="even"> +<td align="right">56.297565</td> +<td align="right">26.8</td> +</tr> +<tr class="odd"> +<td align="right">86.387643</td> +<td align="right">15.7</td> +</tr> +<tr class="even"> +<td align="right">86.387643</td> +<td align="right">15.3</td> +</tr> +<tr class="odd"> +<td align="right">115.507073</td> +<td align="right">7.9</td> +</tr> +<tr class="even"> +<td align="right">115.507073</td> +<td align="right">8.1</td> +</tr> +</tbody> +</table> +<table class="table"> +<caption>Dataset Flaach</caption> +<thead><tr class="header"> +<th align="right">time</th> +<th align="right">DMTA</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="right">0.0000000</td> +<td align="right">96.5</td> +</tr> +<tr class="even"> +<td align="right">0.0000000</td> +<td align="right">96.8</td> +</tr> +<tr class="odd"> +<td align="right">0.0000000</td> +<td align="right">97.0</td> +</tr> +<tr class="even"> +<td align="right">0.6233856</td> +<td align="right">82.9</td> +</tr> +<tr class="odd"> +<td align="right">0.6233856</td> +<td align="right">86.7</td> +</tr> +<tr class="even"> +<td align="right">0.6233856</td> +<td align="right">87.4</td> +</tr> +<tr class="odd"> +<td align="right">1.8701567</td> +<td align="right">72.8</td> +</tr> +<tr class="even"> +<td align="right">1.8701567</td> +<td align="right">69.9</td> +</tr> +<tr class="odd"> +<td align="right">1.8701567</td> +<td align="right">71.9</td> +</tr> +<tr class="even"> +<td align="right">4.3636989</td> +<td align="right">51.4</td> +</tr> +<tr class="odd"> +<td align="right">4.3636989</td> +<td align="right">52.9</td> +</tr> +<tr class="even"> +<td align="right">4.3636989</td> +<td align="right">48.6</td> +</tr> +<tr class="odd"> +<td align="right">8.7273979</td> +<td align="right">28.5</td> +</tr> +<tr class="even"> +<td align="right">8.7273979</td> +<td align="right">27.3</td> +</tr> +<tr class="odd"> +<td align="right">8.7273979</td> +<td align="right">27.5</td> +</tr> +<tr class="even"> +<td align="right">13.0910968</td> +<td align="right">14.8</td> +</tr> +<tr class="odd"> +<td align="right">13.0910968</td> +<td align="right">13.4</td> +</tr> +<tr class="even"> +<td align="right">13.0910968</td> +<td align="right">14.4</td> +</tr> +<tr class="odd"> +<td align="right">17.4547957</td> +<td align="right">7.7</td> +</tr> +<tr class="even"> +<td align="right">17.4547957</td> +<td align="right">7.3</td> +</tr> +<tr class="odd"> +<td align="right">17.4547957</td> +<td align="right">8.1</td> +</tr> +<tr class="even"> +<td align="right">26.1821936</td> +<td align="right">2.0</td> +</tr> +<tr class="odd"> +<td align="right">26.1821936</td> +<td align="right">1.5</td> +</tr> +<tr class="even"> +<td align="right">26.1821936</td> +<td align="right">1.9</td> +</tr> +<tr class="odd"> +<td align="right">34.9095915</td> +<td align="right">1.3</td> +</tr> +<tr class="even"> +<td align="right">34.9095915</td> +<td align="right">1.0</td> +</tr> +<tr class="odd"> +<td align="right">34.9095915</td> +<td align="right">1.1</td> +</tr> +<tr class="even"> +<td align="right">43.6369893</td> +<td align="right">0.9</td> +</tr> +<tr class="odd"> +<td align="right">43.6369893</td> +<td align="right">0.7</td> +</tr> +<tr class="even"> +<td align="right">43.6369893</td> +<td align="right">0.7</td> +</tr> +<tr class="odd"> +<td align="right">52.3643872</td> +<td align="right">0.6</td> +</tr> +<tr class="even"> +<td align="right">52.3643872</td> +<td align="right">0.4</td> +</tr> +<tr class="odd"> +<td align="right">52.3643872</td> +<td align="right">0.5</td> +</tr> +<tr class="even"> +<td align="right">74.8062674</td> +<td align="right">0.4</td> +</tr> +<tr class="odd"> +<td align="right">74.8062674</td> +<td align="right">0.3</td> +</tr> +<tr class="even"> +<td align="right">74.8062674</td> +<td align="right">0.3</td> +</tr> +</tbody> +</table> +<table class="table"> +<caption>Dataset BBA 2.2</caption> +<thead><tr class="header"> +<th align="right">time</th> +<th align="right">DMTA</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="right">0.0000000</td> +<td align="right">98.09</td> +</tr> +<tr class="even"> +<td align="right">0.0000000</td> +<td align="right">98.77</td> +</tr> +<tr class="odd"> +<td align="right">0.7678922</td> +<td align="right">93.52</td> +</tr> +<tr class="even"> +<td align="right">0.7678922</td> +<td align="right">92.03</td> +</tr> +<tr class="odd"> +<td align="right">2.3036765</td> +<td align="right">88.39</td> +</tr> +<tr class="even"> +<td align="right">2.3036765</td> +<td align="right">87.18</td> +</tr> +<tr class="odd"> +<td align="right">5.3752452</td> +<td align="right">69.38</td> +</tr> +<tr class="even"> +<td align="right">5.3752452</td> +<td align="right">71.06</td> +</tr> +<tr class="odd"> +<td align="right">10.7504904</td> +<td align="right">45.21</td> +</tr> +<tr class="even"> +<td align="right">10.7504904</td> +<td align="right">46.81</td> +</tr> +<tr class="odd"> +<td align="right">16.1257355</td> +<td align="right">30.54</td> +</tr> +<tr class="even"> +<td align="right">16.1257355</td> +<td align="right">30.07</td> +</tr> +<tr class="odd"> +<td align="right">21.5009807</td> +<td align="right">21.60</td> +</tr> +<tr class="even"> +<td align="right">21.5009807</td> +<td align="right">20.41</td> +</tr> +<tr class="odd"> +<td align="right">32.2514711</td> +<td align="right">9.10</td> +</tr> +<tr class="even"> +<td align="right">32.2514711</td> +<td align="right">9.70</td> +</tr> +<tr class="odd"> +<td align="right">43.0019614</td> +<td align="right">6.58</td> +</tr> +<tr class="even"> +<td align="right">43.0019614</td> +<td align="right">6.31</td> +</tr> +<tr class="odd"> +<td align="right">53.7524518</td> +<td align="right">3.47</td> +</tr> +<tr class="even"> +<td align="right">53.7524518</td> +<td align="right">3.52</td> +</tr> +<tr class="odd"> +<td align="right">64.5029421</td> +<td align="right">3.40</td> +</tr> +<tr class="even"> +<td align="right">64.5029421</td> +<td align="right">3.67</td> +</tr> +<tr class="odd"> +<td align="right">91.3791680</td> +<td align="right">1.62</td> +</tr> +<tr class="even"> +<td align="right">91.3791680</td> +<td align="right">1.62</td> +</tr> +</tbody> +</table> +<table class="table"> +<caption>Dataset BBA 2.3</caption> +<thead><tr class="header"> +<th align="right">time</th> +<th align="right">DMTA</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="right">0.0000000</td> +<td align="right">99.33</td> +</tr> +<tr class="even"> +<td align="right">0.0000000</td> +<td align="right">97.44</td> +</tr> +<tr class="odd"> +<td align="right">0.6733938</td> +<td align="right">93.73</td> +</tr> +<tr class="even"> +<td align="right">0.6733938</td> +<td align="right">93.77</td> +</tr> +<tr class="odd"> +<td align="right">2.0201814</td> +<td align="right">87.84</td> +</tr> +<tr class="even"> +<td align="right">2.0201814</td> +<td align="right">89.82</td> +</tr> +<tr class="odd"> +<td align="right">4.7137565</td> +<td align="right">71.61</td> +</tr> +<tr class="even"> +<td align="right">4.7137565</td> +<td align="right">71.42</td> +</tr> +<tr class="odd"> +<td align="right">9.4275131</td> +<td align="right">45.60</td> +</tr> +<tr class="even"> +<td align="right">9.4275131</td> +<td align="right">45.42</td> +</tr> +<tr class="odd"> +<td align="right">14.1412696</td> +<td align="right">31.12</td> +</tr> +<tr class="even"> +<td align="right">14.1412696</td> +<td align="right">31.68</td> +</tr> +<tr class="odd"> +<td align="right">18.8550262</td> +<td align="right">23.20</td> +</tr> +<tr class="even"> +<td align="right">18.8550262</td> +<td align="right">24.13</td> +</tr> +<tr class="odd"> +<td align="right">28.2825393</td> +<td align="right">9.43</td> +</tr> +<tr class="even"> +<td align="right">28.2825393</td> +<td align="right">9.82</td> +</tr> +<tr class="odd"> +<td align="right">37.7100523</td> +<td align="right">7.08</td> +</tr> +<tr class="even"> +<td align="right">37.7100523</td> +<td align="right">8.64</td> +</tr> +<tr class="odd"> +<td align="right">47.1375654</td> +<td align="right">4.41</td> +</tr> +<tr class="even"> +<td align="right">47.1375654</td> +<td align="right">4.78</td> +</tr> +<tr class="odd"> +<td align="right">56.5650785</td> +<td align="right">4.92</td> +</tr> +<tr class="even"> +<td align="right">56.5650785</td> +<td align="right">5.08</td> +</tr> +<tr class="odd"> +<td align="right">80.1338612</td> +<td align="right">2.13</td> +</tr> +<tr class="even"> +<td align="right">80.1338612</td> +<td align="right">2.23</td> +</tr> +</tbody> +</table> +<table class="table"> +<caption>Dataset Elliot</caption> +<thead><tr class="header"> +<th align="right">time</th> +<th align="right">DMTA</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="right">0.000000</td> +<td align="right">97.5</td> +</tr> +<tr class="even"> +<td align="right">0.000000</td> +<td align="right">100.7</td> +</tr> +<tr class="odd"> +<td align="right">1.228478</td> +<td align="right">86.4</td> +</tr> +<tr class="even"> +<td align="right">1.228478</td> +<td align="right">88.5</td> +</tr> +<tr class="odd"> +<td align="right">3.685435</td> +<td align="right">69.8</td> +</tr> +<tr class="even"> +<td align="right">3.685435</td> +<td align="right">77.1</td> +</tr> +<tr class="odd"> +<td align="right">8.599349</td> +<td align="right">59.0</td> +</tr> +<tr class="even"> +<td align="right">8.599349</td> +<td align="right">54.2</td> +</tr> +<tr class="odd"> +<td align="right">17.198697</td> +<td align="right">31.3</td> +</tr> +<tr class="even"> +<td align="right">17.198697</td> +<td align="right">33.5</td> +</tr> +<tr class="odd"> +<td align="right">25.798046</td> +<td align="right">19.6</td> +</tr> +<tr class="even"> +<td align="right">25.798046</td> +<td align="right">20.9</td> +</tr> +<tr class="odd"> +<td align="right">34.397395</td> +<td align="right">13.3</td> +</tr> +<tr class="even"> +<td align="right">34.397395</td> +<td align="right">15.8</td> +</tr> +<tr class="odd"> +<td align="right">51.596092</td> +<td align="right">6.7</td> +</tr> +<tr class="even"> +<td align="right">51.596092</td> +<td align="right">8.7</td> +</tr> +<tr class="odd"> +<td align="right">68.794789</td> +<td align="right">8.8</td> +</tr> +<tr class="even"> +<td align="right">68.794789</td> +<td align="right">8.7</td> +</tr> +<tr class="odd"> +<td align="right">103.192184</td> +<td align="right">6.0</td> +</tr> +<tr class="even"> +<td align="right">103.192184</td> +<td align="right">4.4</td> +</tr> +<tr class="odd"> +<td align="right">146.188928</td> +<td align="right">3.3</td> +</tr> +<tr class="even"> +<td align="right">146.188928</td> +<td align="right">2.8</td> +</tr> +<tr class="odd"> +<td align="right">223.583066</td> +<td align="right">1.4</td> +</tr> +<tr class="even"> +<td align="right">223.583066</td> +<td align="right">1.8</td> +</tr> +<tr class="odd"> +<td align="right">0.000000</td> +<td align="right">93.4</td> +</tr> +<tr class="even"> +<td align="right">0.000000</td> +<td align="right">103.2</td> +</tr> +<tr class="odd"> +<td align="right">1.228478</td> +<td align="right">89.2</td> +</tr> +<tr class="even"> +<td align="right">1.228478</td> +<td align="right">86.6</td> +</tr> +<tr class="odd"> +<td align="right">3.685435</td> +<td align="right">78.2</td> +</tr> +<tr class="even"> +<td align="right">3.685435</td> +<td align="right">78.1</td> +</tr> +<tr class="odd"> +<td align="right">8.599349</td> +<td align="right">55.6</td> +</tr> +<tr class="even"> +<td align="right">8.599349</td> +<td align="right">53.0</td> +</tr> +<tr class="odd"> +<td align="right">17.198697</td> +<td align="right">33.7</td> +</tr> +<tr class="even"> +<td align="right">17.198697</td> +<td align="right">33.2</td> +</tr> +<tr class="odd"> +<td align="right">25.798046</td> +<td align="right">20.9</td> +</tr> +<tr class="even"> +<td align="right">25.798046</td> +<td align="right">19.9</td> +</tr> +<tr class="odd"> +<td align="right">34.397395</td> +<td align="right">18.2</td> +</tr> +<tr class="even"> +<td align="right">34.397395</td> +<td align="right">12.7</td> +</tr> +<tr class="odd"> +<td align="right">51.596092</td> +<td align="right">7.8</td> +</tr> +<tr class="even"> +<td align="right">51.596092</td> +<td align="right">9.0</td> +</tr> +<tr class="odd"> +<td align="right">68.794789</td> +<td align="right">11.4</td> +</tr> +<tr class="even"> +<td align="right">68.794789</td> +<td align="right">9.0</td> +</tr> +<tr class="odd"> +<td align="right">103.192184</td> +<td align="right">3.9</td> +</tr> +<tr class="even"> +<td align="right">103.192184</td> +<td align="right">4.4</td> +</tr> +<tr class="odd"> +<td align="right">146.188928</td> +<td align="right">2.6</td> +</tr> +<tr class="even"> +<td align="right">146.188928</td> +<td align="right">3.4</td> +</tr> +<tr class="odd"> +<td align="right">223.583066</td> +<td align="right">2.0</td> +</tr> +<tr class="even"> +<td align="right">223.583066</td> +<td align="right">1.7</td> +</tr> +</tbody> +</table> +</div> +<div class="section level2"> +<h2 id="separate-evaluations">Separate evaluations<a class="anchor" aria-label="anchor" href="#separate-evaluations"></a> +</h2> +<p>In order to obtain suitable starting parameters for the NLHM fits, +separate fits of the four models to the data for each soil are generated +using the <code>mmkin</code> function from the <code>mkin</code> +package. In a first step, constant variance is assumed. Convergence is +checked with the <code>status</code> function.</p> +<div class="sourceCode" id="cb4"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">deg_mods</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"FOMC"</span>, <span class="st">"DFOP"</span>, <span class="st">"HS"</span><span class="op">)</span></span> +<span><span class="va">f_sep_const</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mmkin.html">mmkin</a></span><span class="op">(</span></span> +<span> <span class="va">deg_mods</span>,</span> +<span> <span class="va">dmta_ds</span>,</span> +<span> error_model <span class="op">=</span> <span class="st">"const"</span>,</span> +<span> quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span> +<span></span> +<span><span class="fu"><a href="../../reference/status.html">status</a></span><span class="op">(</span><span class="va">f_sep_const</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">Calke</th> +<th align="left">Borstel</th> +<th align="left">Flaach</th> +<th align="left">BBA 2.2</th> +<th align="left">BBA 2.3</th> +<th align="left">Elliot</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">SFO</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">FOMC</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="odd"> +<td align="left">DFOP</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">HS</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">C</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +</tbody> +</table> +<p>In the table above, OK indicates convergence, and C indicates failure +to converge. All separate fits with constant variance converged, with +the sole exception of the HS fit to the BBA 2.2 data. To prepare for +fitting NLHM using the two-component error model, the separate fits are +updated assuming two-component error.</p> +<div class="sourceCode" id="cb5"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">f_sep_tc</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/stats/update.html" class="external-link">update</a></span><span class="op">(</span><span class="va">f_sep_const</span>, error_model <span class="op">=</span> <span class="st">"tc"</span><span class="op">)</span></span> +<span><span class="fu"><a href="../../reference/status.html">status</a></span><span class="op">(</span><span class="va">f_sep_tc</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">Calke</th> +<th align="left">Borstel</th> +<th align="left">Flaach</th> +<th align="left">BBA 2.2</th> +<th align="left">BBA 2.3</th> +<th align="left">Elliot</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">SFO</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">FOMC</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">C</td> +<td align="left">OK</td> +</tr> +<tr class="odd"> +<td align="left">DFOP</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">C</td> +<td align="left">OK</td> +<td align="left">C</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">HS</td> +<td align="left">OK</td> +<td align="left">C</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +</tbody> +</table> +<p>Using the two-component error model, the one fit that did not +converge with constant variance did converge, but other non-SFO fits +failed to converge.</p> +</div> +<div class="section level2"> +<h2 id="hierarchichal-model-fits">Hierarchichal model fits<a class="anchor" aria-label="anchor" href="#hierarchichal-model-fits"></a> +</h2> +<p>The following code fits eight versions of hierarchical models to the +data, using SFO, FOMC, DFOP and HS for the parent compound, and using +either constant variance or two-component error for the error model. The +default parameter distribution model in mkin allows for variation of all +degradation parameters across the assumed population of soils. In other +words, each degradation parameter is associated with a random effect as +a first step. The <code>mhmkin</code> function makes it possible to fit +all eight versions in parallel (given a sufficient number of computing +cores being available) to save execution time.</p> +<p>Convergence plots and summaries for these fits are shown in the +appendix.</p> +<div class="sourceCode" id="cb6"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">f_saem</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mhmkin.html">mhmkin</a></span><span class="op">(</span><span class="fu"><a href="https://rdrr.io/r/base/list.html" class="external-link">list</a></span><span class="op">(</span><span class="va">f_sep_const</span>, <span class="va">f_sep_tc</span><span class="op">)</span>, transformations <span class="op">=</span> <span class="st">"saemix"</span><span class="op">)</span></span></code></pre></div> +<p>The output of the <code>status</code> function shows that all fits +terminated successfully.</p> +<div class="sourceCode" id="cb7"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/status.html">status</a></span><span class="op">(</span><span class="va">f_saem</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">const</th> +<th align="left">tc</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">SFO</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">FOMC</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="odd"> +<td align="left">DFOP</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">HS</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +</tbody> +</table> +<p>The AIC and BIC values show that the biphasic models DFOP and HS give +the best fits.</p> +<div class="sourceCode" id="cb8"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/stats/anova.html" class="external-link">anova</a></span><span class="op">(</span><span class="va">f_saem</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span>digits <span class="op">=</span> <span class="fl">1</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="right">npar</th> +<th align="right">AIC</th> +<th align="right">BIC</th> +<th align="right">Lik</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">SFO const</td> +<td align="right">5</td> +<td align="right">796.3</td> +<td align="right">795.3</td> +<td align="right">-393.2</td> +</tr> +<tr class="even"> +<td align="left">SFO tc</td> +<td align="right">6</td> +<td align="right">798.3</td> +<td align="right">797.1</td> +<td align="right">-393.2</td> +</tr> +<tr class="odd"> +<td align="left">FOMC const</td> +<td align="right">7</td> +<td align="right">734.2</td> +<td align="right">732.7</td> +<td align="right">-360.1</td> +</tr> +<tr class="even"> +<td align="left">FOMC tc</td> +<td align="right">8</td> +<td align="right">720.4</td> +<td align="right">718.8</td> +<td align="right">-352.2</td> +</tr> +<tr class="odd"> +<td align="left">DFOP const</td> +<td align="right">9</td> +<td align="right">711.8</td> +<td align="right">710.0</td> +<td align="right">-346.9</td> +</tr> +<tr class="even"> +<td align="left">HS const</td> +<td align="right">9</td> +<td align="right">714.0</td> +<td align="right">712.1</td> +<td align="right">-348.0</td> +</tr> +<tr class="odd"> +<td align="left">DFOP tc</td> +<td align="right">10</td> +<td align="right">665.5</td> +<td align="right">663.4</td> +<td align="right">-322.8</td> +</tr> +<tr class="even"> +<td align="left">HS tc</td> +<td align="right">10</td> +<td align="right">667.1</td> +<td align="right">665.0</td> +<td align="right">-323.6</td> +</tr> +</tbody> +</table> +<p>The DFOP model is preferred here, as it has a better mechanistic +basis for batch experiments with constant incubation conditions. Also, +it shows the lowest AIC and BIC values in the first set of fits when +combined with the two-component error model. Therefore, the DFOP model +was selected for further refinements of the fits with the aim to make +the model fully identifiable.</p> +<div class="section level3"> +<h3 id="parameter-identifiability-based-on-the-fisher-information-matrix">Parameter identifiability based on the Fisher Information +Matrix<a class="anchor" aria-label="anchor" href="#parameter-identifiability-based-on-the-fisher-information-matrix"></a> +</h3> +<p>Using the <code>illparms</code> function, ill-defined statistical +model parameters such as standard deviations of the degradation +parameters in the population and error model parameters can be +found.</p> +<div class="sourceCode" id="cb9"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/illparms.html">illparms</a></span><span class="op">(</span><span class="va">f_saem</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">const</th> +<th align="left">tc</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">SFO</td> +<td align="left"></td> +<td align="left">b.1</td> +</tr> +<tr class="even"> +<td align="left">FOMC</td> +<td align="left"></td> +<td align="left">sd(DMTA_0)</td> +</tr> +<tr class="odd"> +<td align="left">DFOP</td> +<td align="left">sd(k2)</td> +<td align="left">sd(k2)</td> +</tr> +<tr class="even"> +<td align="left">HS</td> +<td align="left"></td> +<td align="left">sd(tb)</td> +</tr> +</tbody> +</table> +<p>According to the <code>illparms</code> function, the fitted standard +deviation of the second kinetic rate constant <code>k2</code> is +ill-defined in both DFOP fits. This suggests that different values would +be obtained for this standard deviation when using different starting +values.</p> +<p>The thus identified overparameterisation is addressed by removing the +random effect for <code>k2</code> from the parameter model.</p> +<div class="sourceCode" id="cb10"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">f_saem_dfop_tc_no_ranef_k2</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/stats/update.html" class="external-link">update</a></span><span class="op">(</span><span class="va">f_saem</span><span class="op">[[</span><span class="st">"DFOP"</span>, <span class="st">"tc"</span><span class="op">]</span><span class="op">]</span>,</span> +<span> no_random_effect <span class="op">=</span> <span class="st">"k2"</span><span class="op">)</span></span></code></pre></div> +<p>For the resulting fit, it is checked whether there are still +ill-defined parameters,</p> +<div class="sourceCode" id="cb11"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/illparms.html">illparms</a></span><span class="op">(</span><span class="va">f_saem_dfop_tc_no_ranef_k2</span><span class="op">)</span></span></code></pre></div> +<p>which is not the case. Below, the refined model is compared with the +previous best model. The model without random effect for <code>k2</code> +is a reduced version of the previous model. Therefore, the models are +nested and can be compared using the likelihood ratio test. This is +achieved with the argument <code>test = TRUE</code> to the +<code>anova</code> function.</p> +<div class="sourceCode" id="cb12"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/stats/anova.html" class="external-link">anova</a></span><span class="op">(</span><span class="va">f_saem</span><span class="op">[[</span><span class="st">"DFOP"</span>, <span class="st">"tc"</span><span class="op">]</span><span class="op">]</span>, <span class="va">f_saem_dfop_tc_no_ranef_k2</span>, test <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span> <span class="op">|></span></span> +<span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span>format.args <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/list.html" class="external-link">list</a></span><span class="op">(</span>digits <span class="op">=</span> <span class="fl">4</span><span class="op">)</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<colgroup> +<col width="37%"> +<col width="6%"> +<col width="8%"> +<col width="8%"> +<col width="9%"> +<col width="9%"> +<col width="4%"> +<col width="15%"> +</colgroup> +<thead><tr class="header"> +<th align="left"></th> +<th align="right">npar</th> +<th align="right">AIC</th> +<th align="right">BIC</th> +<th align="right">Lik</th> +<th align="right">Chisq</th> +<th align="right">Df</th> +<th align="right">Pr(>Chisq)</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">f_saem_dfop_tc_no_ranef_k2</td> +<td align="right">9</td> +<td align="right">663.8</td> +<td align="right">661.9</td> +<td align="right">-322.9</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="even"> +<td align="left">f_saem[[“DFOP”, “tc”]]</td> +<td align="right">10</td> +<td align="right">665.5</td> +<td align="right">663.4</td> +<td align="right">-322.8</td> +<td align="right">0.2809</td> +<td align="right">1</td> +<td align="right">0.5961</td> +</tr> +</tbody> +</table> +<p>The AIC and BIC criteria are lower after removal of the ill-defined +random effect for <code>k2</code>. The p value of the likelihood ratio +test is much greater than 0.05, indicating that the model with the +higher likelihood (here the model with random effects for all +degradation parameters <code>f_saem[["DFOP", "tc"]]</code>) does not fit +significantly better than the model with the lower likelihood (the +reduced model <code>f_saem_dfop_tc_no_ranef_k2</code>).</p> +<p>Therefore, AIC, BIC and likelihood ratio test suggest the use of the +reduced model.</p> +<p>The convergence of the fit is checked visually.</p> +<div class="figure" style="text-align: center"> +<img src="2022_dmta_parent_files/figure-html/convergence-saem-dfop-tc-no-ranef-k2-1.png" alt="Convergence plot for the NLHM DFOP fit with two-component error and without a random effect on 'k2'" width="864"><p class="caption"> +Convergence plot for the NLHM DFOP fit with two-component error and +without a random effect on ‘k2’ +</p> +</div> +<p>All parameters appear to have converged to a satisfactory degree. The +final fit is plotted using the plot method from the mkin package.</p> +<div class="sourceCode" id="cb13"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">f_saem_dfop_tc_no_ranef_k2</span><span class="op">)</span></span></code></pre></div> +<div class="figure" style="text-align: center"> +<img src="2022_dmta_parent_files/figure-html/plot-saem-dfop-tc-no-ranef-k2-1.png" alt="Plot of the final NLHM DFOP fit" width="864"><p class="caption"> +Plot of the final NLHM DFOP fit +</p> +</div> +<p>Finally, a summary report of the fit is produced.</p> +<div class="sourceCode" id="cb14"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/summary-methods.html" class="external-link">summary</a></span><span class="op">(</span><span class="va">f_saem_dfop_tc_no_ranef_k2</span><span class="op">)</span></span></code></pre></div> +<pre><code>saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 11:22:51 2023 +Date of summary: Sat Jan 28 11:22:52 2023 + +Equations: +d_DMTA/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * + time)) / (g * exp(-k1 * time) + (1 - g) * exp(-k2 * time))) + * DMTA + +Data: +155 observations of 1 variable(s) grouped in 6 datasets + +Model predictions using solution type analytical + +Fitted in 3.74 s +Using 300, 100 iterations and 9 chains + +Variance model: Two-component variance function + +Starting values for degradation parameters: + DMTA_0 k1 k2 g +98.759266 0.087034 0.009933 0.930827 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + DMTA_0 k1 k2 g +DMTA_0 98.76 0 0 0 +k1 0.00 1 0 0 +k2 0.00 0 1 0 +g 0.00 0 0 1 + +Starting values for error model parameters: +a.1 b.1 + 1 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 663.8 661.9 -322.9 + +Optimised parameters: + est. lower upper +DMTA_0 98.228939 96.285869 100.17201 +k1 0.064063 0.033477 0.09465 +k2 0.008297 0.005824 0.01077 +g 0.953821 0.914328 0.99331 +a.1 1.068479 0.869538 1.26742 +b.1 0.029424 0.022406 0.03644 +SD.DMTA_0 2.030437 0.404824 3.65605 +SD.k1 0.594692 0.256660 0.93272 +SD.g 1.006754 0.361327 1.65218 + +Correlation: + DMTA_0 k1 k2 +k1 0.0218 +k2 0.0556 0.0355 +g -0.0516 -0.0284 -0.2800 + +Random effects: + est. lower upper +SD.DMTA_0 2.0304 0.4048 3.6560 +SD.k1 0.5947 0.2567 0.9327 +SD.g 1.0068 0.3613 1.6522 + +Variance model: + est. lower upper +a.1 1.06848 0.86954 1.26742 +b.1 0.02942 0.02241 0.03644 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_k1 DT50_k2 +DMTA 11.45 41.4 12.46 10.82 83.54</code></pre> +</div> +<div class="section level3"> +<h3 id="alternative-check-of-parameter-identifiability">Alternative check of parameter identifiability<a class="anchor" aria-label="anchor" href="#alternative-check-of-parameter-identifiability"></a> +</h3> +<p>The parameter check used in the <code>illparms</code> function is +based on a quadratic approximation of the likelihood surface near its +optimum, which is calculated using the Fisher Information Matrix (FIM). +An alternative way to check parameter identifiability <span class="citation">(Duchesne et al. 2021)</span> based on a multistart +approach has recently been implemented in mkin.</p> +<p>The graph below shows boxplots of the parameters obtained in 50 runs +of the saem algorithm with different parameter combinations, sampled +from the range of the parameters obtained for the individual datasets +fitted separately using nonlinear regression.</p> +<div class="sourceCode" id="cb16"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">f_saem_dfop_tc_multi</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/multistart.html">multistart</a></span><span class="op">(</span><span class="va">f_saem</span><span class="op">[[</span><span class="st">"DFOP"</span>, <span class="st">"tc"</span><span class="op">]</span><span class="op">]</span>, n <span class="op">=</span> <span class="fl">50</span>, cores <span class="op">=</span> <span class="fl">15</span><span class="op">)</span></span></code></pre></div> +<div class="sourceCode" id="cb17"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/graphics/par.html" class="external-link">par</a></span><span class="op">(</span>mar <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="fl">6.1</span>, <span class="fl">4.1</span>, <span class="fl">2.1</span>, <span class="fl">2.1</span><span class="op">)</span><span class="op">)</span></span> +<span><span class="fu"><a href="../../reference/parplot.html">parplot</a></span><span class="op">(</span><span class="va">f_saem_dfop_tc_multi</span>, lpos <span class="op">=</span> <span class="st">"bottomright"</span>, ylim <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="fl">0.3</span>, <span class="fl">10</span><span class="op">)</span>, las <span class="op">=</span> <span class="fl">2</span><span class="op">)</span></span></code></pre></div> +<div class="figure" style="text-align: center"> +<img src="2022_dmta_parent_files/figure-html/multistart-full-par-1.png" alt="Scaled parameters from the multistart runs, full model" width="960"><p class="caption"> +Scaled parameters from the multistart runs, full model +</p> +</div> +<p>The graph clearly confirms the lack of identifiability of the +variance of <code>k2</code> in the full model. The overparameterisation +of the model also indicates a lack of identifiability of the variance of +parameter <code>g</code>.</p> +<p>The parameter boxplots of the multistart runs with the reduced model +shown below indicate that all runs give similar results, regardless of +the starting parameters.</p> +<div class="sourceCode" id="cb18"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">f_saem_dfop_tc_no_ranef_k2_multi</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/multistart.html">multistart</a></span><span class="op">(</span><span class="va">f_saem_dfop_tc_no_ranef_k2</span>,</span> +<span> n <span class="op">=</span> <span class="fl">50</span>, cores <span class="op">=</span> <span class="fl">15</span><span class="op">)</span></span></code></pre></div> +<div class="sourceCode" id="cb19"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/graphics/par.html" class="external-link">par</a></span><span class="op">(</span>mar <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="fl">6.1</span>, <span class="fl">4.1</span>, <span class="fl">2.1</span>, <span class="fl">2.1</span><span class="op">)</span><span class="op">)</span></span> +<span><span class="fu"><a href="../../reference/parplot.html">parplot</a></span><span class="op">(</span><span class="va">f_saem_dfop_tc_no_ranef_k2_multi</span>, ylim <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="fl">0.5</span>, <span class="fl">2</span><span class="op">)</span>, las <span class="op">=</span> <span class="fl">2</span>,</span> +<span> lpos <span class="op">=</span> <span class="st">"bottomright"</span><span class="op">)</span></span></code></pre></div> +<div class="figure" style="text-align: center"> +<img src="2022_dmta_parent_files/figure-html/multistart-reduced-par-1.png" alt="Scaled parameters from the multistart runs, reduced model" width="960"><p class="caption"> +Scaled parameters from the multistart runs, reduced model +</p> +</div> +<p>When only the parameters of the top 25% of the fits are shown (based +on a feature introduced in mkin 1.2.2 currently under development), the +scatter is even less as shown below.</p> +<div class="sourceCode" id="cb20"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/graphics/par.html" class="external-link">par</a></span><span class="op">(</span>mar <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="fl">6.1</span>, <span class="fl">4.1</span>, <span class="fl">2.1</span>, <span class="fl">2.1</span><span class="op">)</span><span class="op">)</span></span> +<span><span class="fu"><a href="../../reference/parplot.html">parplot</a></span><span class="op">(</span><span class="va">f_saem_dfop_tc_no_ranef_k2_multi</span>, ylim <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="fl">0.5</span>, <span class="fl">2</span><span class="op">)</span>, las <span class="op">=</span> <span class="fl">2</span>, llquant <span class="op">=</span> <span class="fl">0.25</span>,</span> +<span> lpos <span class="op">=</span> <span class="st">"bottomright"</span><span class="op">)</span></span></code></pre></div> +<div class="figure" style="text-align: center"> +<img src="2022_dmta_parent_files/figure-html/multistart-reduced-par-llquant-1.png" alt="Scaled parameters from the multistart runs, reduced model, fits with the top 25\% likelihood values" width="960"><p class="caption"> +Scaled parameters from the multistart runs, reduced model, fits with the +top 25% likelihood values +</p> +</div> +</div> +</div> +<div class="section level2"> +<h2 id="conclusions">Conclusions<a class="anchor" aria-label="anchor" href="#conclusions"></a> +</h2> +<p>Fitting the four parent degradation models SFO, FOMC, DFOP and HS as +part of hierarchical model fits with two different error models and +normal distributions of the transformed degradation parameters works +without technical problems. The biphasic models DFOP and HS gave the +best fit to the data, but the default parameter distribution model was +not fully identifiable. Removing the random effect for the second +kinetic rate constant of the DFOP model resulted in a reduced model that +was fully identifiable and showed the lowest values for the model +selection criteria AIC and BIC. The reliability of the identification of +all model parameters was confirmed using multiple starting values.</p> +</div> +<div class="section level2"> +<h2 id="acknowledgements">Acknowledgements<a class="anchor" aria-label="anchor" href="#acknowledgements"></a> +</h2> +<p>The helpful comments by Janina Wöltjen of the German Environment +Agency are gratefully acknowledged.</p> +</div> +<div class="section level2"> +<h2 id="references">References<a class="anchor" aria-label="anchor" href="#references"></a> +</h2> +<div id="refs" class="references csl-bib-body hanging-indent"> +<div id="ref-duchesne_2021" class="csl-entry"> +Duchesne, Ronan, Anissa Guillemin, Olivier Gandrillon, and Fabien +Crauste. 2021. <span>“Practical Identifiability in the Frame of +Nonlinear Mixed Effects Models: The Example of the in Vitro +Erythropoiesis.”</span> <em>BMC Bioinformatics</em> 22 (478). <a href="https://doi.org/10.1186/s12859-021-04373-4" class="external-link">https://doi.org/10.1186/s12859-021-04373-4</a>. +</div> +</div> +</div> +<div class="section level2"> +<h2 id="appendix">Appendix<a class="anchor" aria-label="anchor" href="#appendix"></a> +</h2> +<div class="section level3"> +<h3 id="hierarchical-model-fit-listings">Hierarchical model fit listings<a class="anchor" aria-label="anchor" href="#hierarchical-model-fit-listings"></a> +</h3> +<caption> +Hierarchical mkin fit of the SFO model with error model const +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 11:22:44 2023 +Date of summary: Sat Jan 28 11:23:57 2023 + +Equations: +d_DMTA/dt = - k_DMTA * DMTA + +Data: +155 observations of 1 variable(s) grouped in 6 datasets + +Model predictions using solution type analytical + +Fitted in 0.982 s +Using 300, 100 iterations and 9 chains + +Variance model: Constant variance + +Starting values for degradation parameters: + DMTA_0 k_DMTA +97.2953 0.0566 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + DMTA_0 k_DMTA +DMTA_0 97.3 0 +k_DMTA 0.0 1 + +Starting values for error model parameters: +a.1 + 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 796.3 795.3 -393.2 + +Optimised parameters: + est. lower upper +DMTA_0 97.28130 95.71113 98.8515 +k_DMTA 0.05665 0.02909 0.0842 +a.1 2.66442 2.35579 2.9731 +SD.DMTA_0 1.54776 0.15447 2.9411 +SD.k_DMTA 0.60690 0.26248 0.9513 + +Correlation: + DMTA_0 +k_DMTA 0.0168 + +Random effects: + est. lower upper +SD.DMTA_0 1.5478 0.1545 2.9411 +SD.k_DMTA 0.6069 0.2625 0.9513 + +Variance model: + est. lower upper +a.1 2.664 2.356 2.973 + +Estimated disappearance times: + DT50 DT90 +DMTA 12.24 40.65 + +</code></pre> +<p></p> +<caption> +Hierarchical mkin fit of the SFO model with error model tc +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 11:22:46 2023 +Date of summary: Sat Jan 28 11:23:57 2023 + +Equations: +d_DMTA/dt = - k_DMTA * DMTA + +Data: +155 observations of 1 variable(s) grouped in 6 datasets + +Model predictions using solution type analytical + +Fitted in 2.39 s +Using 300, 100 iterations and 9 chains + +Variance model: Two-component variance function + +Starting values for degradation parameters: + DMTA_0 k_DMTA +96.99175 0.05603 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + DMTA_0 k_DMTA +DMTA_0 96.99 0 +k_DMTA 0.00 1 + +Starting values for error model parameters: +a.1 b.1 + 1 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 798.3 797.1 -393.2 + +Optimised parameters: + est. lower upper +DMTA_0 97.271822 95.703157 98.84049 +k_DMTA 0.056638 0.029110 0.08417 +a.1 2.660081 2.230398 3.08976 +b.1 0.001665 -0.006911 0.01024 +SD.DMTA_0 1.545520 0.145035 2.94601 +SD.k_DMTA 0.606422 0.262274 0.95057 + +Correlation: + DMTA_0 +k_DMTA 0.0169 + +Random effects: + est. lower upper +SD.DMTA_0 1.5455 0.1450 2.9460 +SD.k_DMTA 0.6064 0.2623 0.9506 + +Variance model: + est. lower upper +a.1 2.660081 2.230398 3.08976 +b.1 0.001665 -0.006911 0.01024 + +Estimated disappearance times: + DT50 DT90 +DMTA 12.24 40.65 + +</code></pre> +<p></p> +<caption> +Hierarchical mkin fit of the FOMC model with error model const +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 11:22:45 2023 +Date of summary: Sat Jan 28 11:23:57 2023 + +Equations: +d_DMTA/dt = - (alpha/beta) * 1/((time/beta) + 1) * DMTA + +Data: +155 observations of 1 variable(s) grouped in 6 datasets + +Model predictions using solution type analytical + +Fitted in 1.552 s +Using 300, 100 iterations and 9 chains + +Variance model: Constant variance + +Starting values for degradation parameters: + DMTA_0 alpha beta + 98.292 9.909 156.341 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + DMTA_0 alpha beta +DMTA_0 98.29 0 0 +alpha 0.00 1 0 +beta 0.00 0 1 + +Starting values for error model parameters: +a.1 + 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 734.2 732.7 -360.1 + +Optimised parameters: + est. lower upper +DMTA_0 98.3435 96.9033 99.784 +alpha 7.2007 2.5889 11.812 +beta 112.8746 34.8816 190.868 +a.1 2.0459 1.8054 2.286 +SD.DMTA_0 1.4795 0.2717 2.687 +SD.alpha 0.6396 0.1509 1.128 +SD.beta 0.6874 0.1587 1.216 + +Correlation: + DMTA_0 alpha +alpha -0.1125 +beta -0.1227 0.3632 + +Random effects: + est. lower upper +SD.DMTA_0 1.4795 0.2717 2.687 +SD.alpha 0.6396 0.1509 1.128 +SD.beta 0.6874 0.1587 1.216 + +Variance model: + est. lower upper +a.1 2.046 1.805 2.286 + +Estimated disappearance times: + DT50 DT90 DT50back +DMTA 11.41 42.53 12.8 + +</code></pre> +<p></p> +<caption> +Hierarchical mkin fit of the FOMC model with error model tc +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 11:22:46 2023 +Date of summary: Sat Jan 28 11:23:57 2023 + +Equations: +d_DMTA/dt = - (alpha/beta) * 1/((time/beta) + 1) * DMTA + +Data: +155 observations of 1 variable(s) grouped in 6 datasets + +Model predictions using solution type analytical + +Fitted in 2.764 s +Using 300, 100 iterations and 9 chains + +Variance model: Two-component variance function + +Starting values for degradation parameters: +DMTA_0 alpha beta +98.772 4.663 92.597 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + DMTA_0 alpha beta +DMTA_0 98.77 0 0 +alpha 0.00 1 0 +beta 0.00 0 1 + +Starting values for error model parameters: +a.1 b.1 + 1 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 720.4 718.8 -352.2 + +Optimised parameters: + est. lower upper +DMTA_0 98.99136 97.26011 100.72261 +alpha 5.86312 2.57485 9.15138 +beta 88.55571 29.20889 147.90254 +a.1 1.51063 1.24384 1.77741 +b.1 0.02824 0.02040 0.03609 +SD.DMTA_0 1.57436 -0.04867 3.19739 +SD.alpha 0.59871 0.17132 1.02611 +SD.beta 0.72994 0.22849 1.23139 + +Correlation: + DMTA_0 alpha +alpha -0.1363 +beta -0.1414 0.2542 + +Random effects: + est. lower upper +SD.DMTA_0 1.5744 -0.04867 3.197 +SD.alpha 0.5987 0.17132 1.026 +SD.beta 0.7299 0.22849 1.231 + +Variance model: + est. lower upper +a.1 1.51063 1.2438 1.77741 +b.1 0.02824 0.0204 0.03609 + +Estimated disappearance times: + DT50 DT90 DT50back +DMTA 11.11 42.6 12.82 + +</code></pre> +<p></p> +<caption> +Hierarchical mkin fit of the DFOP model with error model const +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 11:22:45 2023 +Date of summary: Sat Jan 28 11:23:57 2023 + +Equations: +d_DMTA/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * + time)) / (g * exp(-k1 * time) + (1 - g) * exp(-k2 * time))) + * DMTA + +Data: +155 observations of 1 variable(s) grouped in 6 datasets + +Model predictions using solution type analytical + +Fitted in 1.649 s +Using 300, 100 iterations and 9 chains + +Variance model: Constant variance + +Starting values for degradation parameters: + DMTA_0 k1 k2 g +98.64383 0.09211 0.02999 0.76814 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + DMTA_0 k1 k2 g +DMTA_0 98.64 0 0 0 +k1 0.00 1 0 0 +k2 0.00 0 1 0 +g 0.00 0 0 1 + +Starting values for error model parameters: +a.1 + 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 711.8 710 -346.9 + +Optimised parameters: + est. lower upper +DMTA_0 98.092481 96.573898 99.61106 +k1 0.062499 0.030336 0.09466 +k2 0.009065 -0.005133 0.02326 +g 0.948967 0.862079 1.03586 +a.1 1.821671 1.604774 2.03857 +SD.DMTA_0 1.677785 0.472066 2.88350 +SD.k1 0.634962 0.270788 0.99914 +SD.k2 1.033498 -0.205994 2.27299 +SD.g 1.710046 0.428642 2.99145 + +Correlation: + DMTA_0 k1 k2 +k1 0.0246 +k2 0.0491 0.0953 +g -0.0552 -0.0889 -0.4795 + +Random effects: + est. lower upper +SD.DMTA_0 1.678 0.4721 2.8835 +SD.k1 0.635 0.2708 0.9991 +SD.k2 1.033 -0.2060 2.2730 +SD.g 1.710 0.4286 2.9914 + +Variance model: + est. lower upper +a.1 1.822 1.605 2.039 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_k1 DT50_k2 +DMTA 11.79 42.8 12.88 11.09 76.46 + +</code></pre> +<p></p> +<caption> +Hierarchical mkin fit of the DFOP model with error model tc +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 11:22:46 2023 +Date of summary: Sat Jan 28 11:23:57 2023 + +Equations: +d_DMTA/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * + time)) / (g * exp(-k1 * time) + (1 - g) * exp(-k2 * time))) + * DMTA + +Data: +155 observations of 1 variable(s) grouped in 6 datasets + +Model predictions using solution type analytical + +Fitted in 3.288 s +Using 300, 100 iterations and 9 chains + +Variance model: Two-component variance function + +Starting values for degradation parameters: + DMTA_0 k1 k2 g +98.759266 0.087034 0.009933 0.930827 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + DMTA_0 k1 k2 g +DMTA_0 98.76 0 0 0 +k1 0.00 1 0 0 +k2 0.00 0 1 0 +g 0.00 0 0 1 + +Starting values for error model parameters: +a.1 b.1 + 1 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 665.5 663.4 -322.8 + +Optimised parameters: + est. lower upper +DMTA_0 98.377019 96.447952 100.30609 +k1 0.064843 0.034607 0.09508 +k2 0.008895 0.006368 0.01142 +g 0.949696 0.903815 0.99558 +a.1 1.065241 0.865754 1.26473 +b.1 0.029340 0.022336 0.03634 +SD.DMTA_0 2.007754 0.387982 3.62753 +SD.k1 0.580473 0.250286 0.91066 +SD.k2 0.006105 -4.920337 4.93255 +SD.g 1.097149 0.412779 1.78152 + +Correlation: + DMTA_0 k1 k2 +k1 0.0235 +k2 0.0595 0.0424 +g -0.0470 -0.0278 -0.2731 + +Random effects: + est. lower upper +SD.DMTA_0 2.007754 0.3880 3.6275 +SD.k1 0.580473 0.2503 0.9107 +SD.k2 0.006105 -4.9203 4.9325 +SD.g 1.097149 0.4128 1.7815 + +Variance model: + est. lower upper +a.1 1.06524 0.86575 1.26473 +b.1 0.02934 0.02234 0.03634 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_k1 DT50_k2 +DMTA 11.36 41.32 12.44 10.69 77.92 + +</code></pre> +<p></p> +<caption> +Hierarchical mkin fit of the HS model with error model const +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 11:22:45 2023 +Date of summary: Sat Jan 28 11:23:57 2023 + +Equations: +d_DMTA/dt = - ifelse(time <= tb, k1, k2) * DMTA + +Data: +155 observations of 1 variable(s) grouped in 6 datasets + +Model predictions using solution type analytical + +Fitted in 2.006 s +Using 300, 100 iterations and 9 chains + +Variance model: Constant variance + +Starting values for degradation parameters: + DMTA_0 k1 k2 tb +97.82176 0.06931 0.02997 11.13945 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + DMTA_0 k1 k2 tb +DMTA_0 97.82 0 0 0 +k1 0.00 1 0 0 +k2 0.00 0 1 0 +tb 0.00 0 0 1 + +Starting values for error model parameters: +a.1 + 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 714 712.1 -348 + +Optimised parameters: + est. lower upper +DMTA_0 98.16102 96.47747 99.84456 +k1 0.07876 0.05261 0.10491 +k2 0.02227 0.01706 0.02747 +tb 13.99089 -7.40049 35.38228 +a.1 1.82305 1.60700 2.03910 +SD.DMTA_0 1.88413 0.56204 3.20622 +SD.k1 0.34292 0.10482 0.58102 +SD.k2 0.19851 0.01718 0.37985 +SD.tb 1.68168 0.58064 2.78272 + +Correlation: + DMTA_0 k1 k2 +k1 0.0142 +k2 0.0001 -0.0025 +tb 0.0165 -0.1256 -0.0301 + +Random effects: + est. lower upper +SD.DMTA_0 1.8841 0.56204 3.2062 +SD.k1 0.3429 0.10482 0.5810 +SD.k2 0.1985 0.01718 0.3798 +SD.tb 1.6817 0.58064 2.7827 + +Variance model: + est. lower upper +a.1 1.823 1.607 2.039 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_k1 DT50_k2 +DMTA 8.801 67.91 20.44 8.801 31.13 + +</code></pre> +<p></p> +<caption> +Hierarchical mkin fit of the HS model with error model tc +</caption> +<pre><code> +saemix version used for fitting: 3.2 +mkin version used for pre-fitting: 1.2.2 +R version used for fitting: 4.2.2 +Date of fit: Sat Jan 28 11:22:46 2023 +Date of summary: Sat Jan 28 11:23:57 2023 + +Equations: +d_DMTA/dt = - ifelse(time <= tb, k1, k2) * DMTA + +Data: +155 observations of 1 variable(s) grouped in 6 datasets + +Model predictions using solution type analytical + +Fitted in 3.267 s +Using 300, 100 iterations and 9 chains + +Variance model: Two-component variance function + +Starting values for degradation parameters: + DMTA_0 k1 k2 tb +98.45190 0.07525 0.02576 19.19375 + +Fixed degradation parameter values: +None + +Starting values for random effects (square root of initial entries in omega): + DMTA_0 k1 k2 tb +DMTA_0 98.45 0 0 0 +k1 0.00 1 0 0 +k2 0.00 0 1 0 +tb 0.00 0 0 1 + +Starting values for error model parameters: +a.1 b.1 + 1 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 667.1 665 -323.6 + +Optimised parameters: + est. lower upper +DMTA_0 97.76570 95.81350 99.71791 +k1 0.05855 0.03080 0.08630 +k2 0.02337 0.01664 0.03010 +tb 31.09638 29.38289 32.80987 +a.1 1.08835 0.88590 1.29080 +b.1 0.02964 0.02257 0.03671 +SD.DMTA_0 2.04877 0.42607 3.67147 +SD.k1 0.59166 0.25621 0.92711 +SD.k2 0.30698 0.09561 0.51835 +SD.tb 0.01274 -0.10914 0.13462 + +Correlation: + DMTA_0 k1 k2 +k1 0.0160 +k2 -0.0070 -0.0024 +tb -0.0668 -0.0103 -0.2013 + +Random effects: + est. lower upper +SD.DMTA_0 2.04877 0.42607 3.6715 +SD.k1 0.59166 0.25621 0.9271 +SD.k2 0.30698 0.09561 0.5183 +SD.tb 0.01274 -0.10914 0.1346 + +Variance model: + est. lower upper +a.1 1.08835 0.88590 1.29080 +b.1 0.02964 0.02257 0.03671 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_k1 DT50_k2 +DMTA 11.84 51.71 15.57 11.84 29.66 + +</code></pre> +<p></p> +</div> +<div class="section level3"> +<h3 id="hierarchical-model-convergence-plots">Hierarchical model convergence plots<a class="anchor" aria-label="anchor" href="#hierarchical-model-convergence-plots"></a> +</h3> +<div class="figure" style="text-align: center"> +<img src="2022_dmta_parent_files/figure-html/convergence-saem-sfo-const-1.png" alt="Convergence plot for the NLHM SFO fit with constant variance" width="864"><p class="caption"> +Convergence plot for the NLHM SFO fit with constant variance +</p> +</div> +<div class="figure" style="text-align: center"> +<img src="2022_dmta_parent_files/figure-html/convergence-saem-sfo-tc-1.png" alt="Convergence plot for the NLHM SFO fit with two-component error" width="864"><p class="caption"> +Convergence plot for the NLHM SFO fit with two-component error +</p> +</div> +<div class="figure" style="text-align: center"> +<img src="2022_dmta_parent_files/figure-html/convergence-saem-fomc-const-1.png" alt="Convergence plot for the NLHM FOMC fit with constant variance" width="864"><p class="caption"> +Convergence plot for the NLHM FOMC fit with constant variance +</p> +</div> +<div class="figure" style="text-align: center"> +<img src="2022_dmta_parent_files/figure-html/convergence-saem-fomc-tc-1.png" alt="Convergence plot for the NLHM FOMC fit with two-component error" width="864"><p class="caption"> +Convergence plot for the NLHM FOMC fit with two-component error +</p> +</div> +<div class="figure" style="text-align: center"> +<img src="2022_dmta_parent_files/figure-html/convergence-saem-dfop-const-1.png" alt="Convergence plot for the NLHM DFOP fit with constant variance" width="864"><p class="caption"> +Convergence plot for the NLHM DFOP fit with constant variance +</p> +</div> +<div class="figure" style="text-align: center"> +<img src="2022_dmta_parent_files/figure-html/convergence-saem-dfop-tc-1.png" alt="Convergence plot for the NLHM DFOP fit with two-component error" width="864"><p class="caption"> +Convergence plot for the NLHM DFOP fit with two-component error +</p> +</div> +<div class="figure" style="text-align: center"> +<img src="2022_dmta_parent_files/figure-html/convergence-saem-hs-const-1.png" alt="Convergence plot for the NLHM HS fit with constant variance" width="864"><p class="caption"> +Convergence plot for the NLHM HS fit with constant variance +</p> +</div> +<div class="figure" style="text-align: center"> +<img src="2022_dmta_parent_files/figure-html/convergence-saem-hs-tc-1.png" alt="Convergence plot for the NLHM HS fit with two-component error" width="864"><p class="caption"> +Convergence plot for the NLHM HS fit with two-component error +</p> +</div> +</div> +<div class="section level3"> +<h3 id="session-info">Session info<a class="anchor" aria-label="anchor" href="#session-info"></a> +</h3> +<pre><code>R version 4.2.2 Patched (2022-11-10 r83330) +Platform: x86_64-pc-linux-gnu (64-bit) +Running under: Debian GNU/Linux bookworm/sid + +Matrix products: default +BLAS: /usr/lib/x86_64-linux-gnu/openblas-serial/libblas.so.3 +LAPACK: /usr/lib/x86_64-linux-gnu/openblas-serial/libopenblas-r0.3.21.so + +locale: + [1] LC_CTYPE=de_DE.UTF-8 LC_NUMERIC=C + [3] LC_TIME=de_DE.UTF-8 LC_COLLATE=de_DE.UTF-8 + [5] LC_MONETARY=de_DE.UTF-8 LC_MESSAGES=de_DE.UTF-8 + [7] LC_PAPER=de_DE.UTF-8 LC_NAME=C + [9] LC_ADDRESS=C LC_TELEPHONE=C +[11] LC_MEASUREMENT=de_DE.UTF-8 LC_IDENTIFICATION=C + +attached base packages: +[1] parallel stats graphics grDevices utils datasets methods +[8] base + +other attached packages: +[1] saemix_3.2 npde_3.3 knitr_1.41 mkin_1.2.2 + +loaded via a namespace (and not attached): + [1] deSolve_1.34 zoo_1.8-11 tidyselect_1.2.0 xfun_0.35 + [5] bslib_0.4.2 purrr_1.0.0 lattice_0.20-45 colorspace_2.0-3 + [9] vctrs_0.5.1 generics_0.1.3 htmltools_0.5.4 yaml_2.3.6 +[13] utf8_1.2.2 rlang_1.0.6 pkgdown_2.0.7 jquerylib_0.1.4 +[17] pillar_1.8.1 glue_1.6.2 DBI_1.1.3 lifecycle_1.0.3 +[21] stringr_1.5.0 munsell_0.5.0 gtable_0.3.1 ragg_1.2.4 +[25] codetools_0.2-18 memoise_2.0.1 evaluate_0.19 fastmap_1.1.0 +[29] lmtest_0.9-40 fansi_1.0.3 highr_0.9 scales_1.2.1 +[33] cachem_1.0.6 desc_1.4.2 jsonlite_1.8.4 systemfonts_1.0.4 +[37] fs_1.5.2 textshaping_0.3.6 gridExtra_2.3 ggplot2_3.4.0 +[41] digest_0.6.31 stringi_1.7.8 dplyr_1.0.10 grid_4.2.2 +[45] rprojroot_2.0.3 cli_3.5.0 tools_4.2.2 magrittr_2.0.3 +[49] sass_0.4.4 tibble_3.1.8 pkgconfig_2.0.3 assertthat_0.2.1 +[53] rmarkdown_2.19 R6_2.5.1 mclust_6.0.0 nlme_3.1-161 +[57] compiler_4.2.2 </code></pre> +</div> +<div class="section level3"> +<h3 id="hardware-info">Hardware info<a class="anchor" aria-label="anchor" href="#hardware-info"></a> +</h3> +<pre><code>CPU model: AMD Ryzen 9 7950X 16-Core Processor</code></pre> +<pre><code>MemTotal: 64940452 kB</code></pre> +</div> +</div> + </div> + + <div class="col-md-3 hidden-xs hidden-sm" id="pkgdown-sidebar"> + + <nav id="toc" data-toggle="toc"><h2 data-toc-skip>Contents</h2> + </nav> +</div> + +</div> + + + + <footer><div class="copyright"> + <p></p> +<p>Developed by Johannes Ranke.</p> +</div> + +<div class="pkgdown"> + <p></p> +<p>Site built with <a href="https://pkgdown.r-lib.org/" class="external-link">pkgdown</a> 2.0.7.</p> +</div> + + </footer> +</div> + + + + + + + </body> +</html> diff --git a/docs/dev/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-dfop-const-1.png b/docs/dev/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-dfop-const-1.png Binary files differnew file mode 100644 index 00000000..3f145074 --- /dev/null +++ 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+</div> +<!--/.nav-collapse --> + </div> +<!--/.container --> +</div> +<!--/.navbar --> + + + + </header><div class="row"> + <div class="col-md-9 contents"> + <div class="page-header toc-ignore"> + <h1 data-toc-skip>Testing hierarchical pathway kinetics with +residue data on dimethenamid and dimethenamid-P</h1> + <h4 data-toc-skip class="author">Johannes +Ranke</h4> + + <h4 data-toc-skip class="date">Last change on 8 January +2023, last compiled on 28 Januar 2023</h4> + + <small class="dont-index">Source: <a href="https://github.com/jranke/mkin/blob/HEAD/vignettes/prebuilt/2022_dmta_pathway.rmd" class="external-link"><code>vignettes/prebuilt/2022_dmta_pathway.rmd</code></a></small> + <div class="hidden name"><code>2022_dmta_pathway.rmd</code></div> + + </div> + + + +<div class="section level2"> +<h2 id="introduction">Introduction<a class="anchor" aria-label="anchor" href="#introduction"></a> +</h2> +<p>The purpose of this document is to test demonstrate how nonlinear +hierarchical models (NLHM) based on the parent degradation models SFO, +FOMC, DFOP and HS, with parallel formation of two or more metabolites +can be fitted with the mkin package.</p> +<p>It was assembled in the course of work package 1.2 of Project Number +173340 (Application of nonlinear hierarchical models to the kinetic +evaluation of chemical degradation data) of the German Environment +Agency carried out in 2022 and 2023.</p> +<p>The mkin package is used in version 1.2.2, which is currently under +development. It contains the test data, and the functions used in the +evaluations. The <code>saemix</code> package is used as a backend for +fitting the NLHM, but is also loaded to make the convergence plot +function available.</p> +<p>This document is processed with the <code>knitr</code> package, which +also provides the <code>kable</code> function that is used to improve +the display of tabular data in R markdown documents. For parallel +processing, the <code>parallel</code> package is used.</p> +<div class="sourceCode" id="cb1"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="kw"><a href="https://rdrr.io/r/base/library.html" class="external-link">library</a></span><span class="op">(</span><span class="va"><a href="https://pkgdown.jrwb.de/mkin/">mkin</a></span><span class="op">)</span></span> +<span><span class="kw"><a href="https://rdrr.io/r/base/library.html" class="external-link">library</a></span><span class="op">(</span><span class="va"><a href="https://yihui.org/knitr/" class="external-link">knitr</a></span><span class="op">)</span></span> +<span><span class="kw"><a href="https://rdrr.io/r/base/library.html" class="external-link">library</a></span><span class="op">(</span><span class="va">saemix</span><span class="op">)</span></span> +<span><span class="kw"><a href="https://rdrr.io/r/base/library.html" class="external-link">library</a></span><span class="op">(</span><span class="va">parallel</span><span class="op">)</span></span> +<span><span class="va">n_cores</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/parallel/detectCores.html" class="external-link">detectCores</a></span><span class="op">(</span><span class="op">)</span></span> +<span><span class="kw">if</span> <span class="op">(</span><span class="fu"><a href="https://rdrr.io/r/base/Sys.info.html" class="external-link">Sys.info</a></span><span class="op">(</span><span class="op">)</span><span class="op">[</span><span class="st">"sysname"</span><span class="op">]</span> <span class="op">==</span> <span class="st">"Windows"</span><span class="op">)</span> <span class="op">{</span></span> +<span> <span class="va">cl</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/parallel/makeCluster.html" class="external-link">makePSOCKcluster</a></span><span class="op">(</span><span class="va">n_cores</span><span class="op">)</span></span> +<span><span class="op">}</span> <span class="kw">else</span> <span class="op">{</span></span> +<span> <span class="va">cl</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/parallel/makeCluster.html" class="external-link">makeForkCluster</a></span><span class="op">(</span><span class="va">n_cores</span><span class="op">)</span></span> +<span><span class="op">}</span></span></code></pre></div> +</div> +<div class="section level2"> +<h2 id="data">Data<a class="anchor" aria-label="anchor" href="#data"></a> +</h2> +<p>The test data are available in the mkin package as an object of class +<code>mkindsg</code> (mkin dataset group) under the identifier +<code>dimethenamid_2018</code>. The following preprocessing steps are +done in this document.</p> +<ul> +<li>The data available for the enantiomer dimethenamid-P (DMTAP) are +renamed to have the same substance name as the data for the racemic +mixture dimethenamid (DMTA). The reason for this is that no difference +between their degradation behaviour was identified in the EU risk +assessment.</li> +<li>Unnecessary columns are discarded</li> +<li>The observation times of each dataset are multiplied with the +corresponding normalisation factor also available in the dataset, in +order to make it possible to describe all datasets with a single set of +parameters that are independent of temperature</li> +<li>Finally, datasets observed in the same soil (<code>Elliot 1</code> +and <code>Elliot 2</code>) are combined, resulting in dimethenamid +(DMTA) data from six soils.</li> +</ul> +<p>The following commented R code performs this preprocessing.</p> +<div class="sourceCode" id="cb2"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="co"># Apply a function to each of the seven datasets in the mkindsg object to create a list</span></span> +<span><span class="va">dmta_ds</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/lapply.html" class="external-link">lapply</a></span><span class="op">(</span><span class="fl">1</span><span class="op">:</span><span class="fl">7</span>, <span class="kw">function</span><span class="op">(</span><span class="va">i</span><span class="op">)</span> <span class="op">{</span></span> +<span> <span class="va">ds_i</span> <span class="op"><-</span> <span class="va">dimethenamid_2018</span><span class="op">$</span><span class="va">ds</span><span class="op">[[</span><span class="va">i</span><span class="op">]</span><span class="op">]</span><span class="op">$</span><span class="va">data</span> <span class="co"># Get a dataset</span></span> +<span> <span class="va">ds_i</span><span class="op">[</span><span class="va">ds_i</span><span class="op">$</span><span class="va">name</span> <span class="op">==</span> <span class="st">"DMTAP"</span>, <span class="st">"name"</span><span class="op">]</span> <span class="op"><-</span> <span class="st">"DMTA"</span> <span class="co"># Rename DMTAP to DMTA</span></span> +<span> <span class="va">ds_i</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/subset.html" class="external-link">subset</a></span><span class="op">(</span><span class="va">ds_i</span>, select <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"name"</span>, <span class="st">"time"</span>, <span class="st">"value"</span><span class="op">)</span><span class="op">)</span> <span class="co"># Select data</span></span> +<span> <span class="va">ds_i</span><span class="op">$</span><span class="va">time</span> <span class="op"><-</span> <span class="va">ds_i</span><span class="op">$</span><span class="va">time</span> <span class="op">*</span> <span class="va">dimethenamid_2018</span><span class="op">$</span><span class="va">f_time_norm</span><span class="op">[</span><span class="va">i</span><span class="op">]</span> <span class="co"># Normalise time</span></span> +<span> <span class="va">ds_i</span> <span class="co"># Return the dataset</span></span> +<span><span class="op">}</span><span class="op">)</span></span> +<span></span> +<span><span class="co"># Use dataset titles as names for the list elements</span></span> +<span><span class="fu"><a href="https://rdrr.io/r/base/names.html" class="external-link">names</a></span><span class="op">(</span><span class="va">dmta_ds</span><span class="op">)</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/lapply.html" class="external-link">sapply</a></span><span class="op">(</span><span class="va">dimethenamid_2018</span><span class="op">$</span><span class="va">ds</span>, <span class="kw">function</span><span class="op">(</span><span class="va">ds</span><span class="op">)</span> <span class="va">ds</span><span class="op">$</span><span class="va">title</span><span class="op">)</span></span> +<span></span> +<span><span class="co"># Combine data for Elliot soil to obtain a named list with six elements</span></span> +<span><span class="va">dmta_ds</span><span class="op">[[</span><span class="st">"Elliot"</span><span class="op">]</span><span class="op">]</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/cbind.html" class="external-link">rbind</a></span><span class="op">(</span><span class="va">dmta_ds</span><span class="op">[[</span><span class="st">"Elliot 1"</span><span class="op">]</span><span class="op">]</span>, <span class="va">dmta_ds</span><span class="op">[[</span><span class="st">"Elliot 2"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span> <span class="co">#</span></span> +<span><span class="va">dmta_ds</span><span class="op">[[</span><span class="st">"Elliot 1"</span><span class="op">]</span><span class="op">]</span> <span class="op"><-</span> <span class="cn">NULL</span></span> +<span><span class="va">dmta_ds</span><span class="op">[[</span><span class="st">"Elliot 2"</span><span class="op">]</span><span class="op">]</span> <span class="op"><-</span> <span class="cn">NULL</span></span></code></pre></div> +<p>The following tables show the 6 datasets.</p> +<div class="sourceCode" id="cb3"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="kw">for</span> <span class="op">(</span><span class="va">ds_name</span> <span class="kw">in</span> <span class="fu"><a href="https://rdrr.io/r/base/names.html" class="external-link">names</a></span><span class="op">(</span><span class="va">dmta_ds</span><span class="op">)</span><span class="op">)</span> <span class="op">{</span></span> +<span> <span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span></span> +<span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="fu"><a href="../../reference/mkin_long_to_wide.html">mkin_long_to_wide</a></span><span class="op">(</span><span class="va">dmta_ds</span><span class="op">[[</span><span class="va">ds_name</span><span class="op">]</span><span class="op">]</span><span class="op">)</span>,</span> +<span> caption <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/paste.html" class="external-link">paste</a></span><span class="op">(</span><span class="st">"Dataset"</span>, <span class="va">ds_name</span><span class="op">)</span>,</span> +<span> booktabs <span class="op">=</span> <span class="cn">TRUE</span>, row.names <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span><span class="op">)</span></span> +<span> <span class="fu"><a href="https://rdrr.io/r/base/cat.html" class="external-link">cat</a></span><span class="op">(</span><span class="st">"\n\\clearpage\n"</span><span class="op">)</span></span> +<span><span class="op">}</span></span></code></pre></div> +<table class="table"> +<caption>Dataset Calke</caption> +<thead><tr class="header"> +<th align="right">time</th> +<th align="right">DMTA</th> +<th align="right">M23</th> +<th align="right">M27</th> +<th align="right">M31</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="right">0</td> +<td align="right">95.8</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="even"> +<td align="right">0</td> +<td align="right">98.7</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="odd"> +<td align="right">14</td> +<td align="right">60.5</td> +<td align="right">4.1</td> +<td align="right">1.5</td> +<td align="right">2.0</td> +</tr> +<tr class="even"> +<td align="right">30</td> +<td align="right">39.1</td> +<td align="right">5.3</td> +<td align="right">2.4</td> +<td align="right">2.1</td> +</tr> +<tr class="odd"> +<td align="right">59</td> +<td align="right">15.2</td> +<td align="right">6.0</td> +<td align="right">3.2</td> +<td align="right">2.2</td> +</tr> +<tr class="even"> +<td align="right">120</td> +<td align="right">4.8</td> +<td align="right">4.3</td> +<td align="right">3.8</td> +<td align="right">1.8</td> +</tr> +<tr class="odd"> +<td align="right">120</td> +<td align="right">4.6</td> +<td align="right">4.1</td> +<td align="right">3.7</td> +<td align="right">2.1</td> +</tr> +</tbody> +</table> +<table class="table"> +<caption>Dataset Borstel</caption> +<thead><tr class="header"> +<th align="right">time</th> +<th align="right">DMTA</th> +<th align="right">M23</th> +<th align="right">M27</th> +<th align="right">M31</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="right">0.000000</td> +<td align="right">100.5</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="even"> +<td align="right">0.000000</td> +<td align="right">99.6</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="odd"> +<td align="right">1.941295</td> +<td align="right">91.9</td> +<td align="right">0.4</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="even"> +<td align="right">1.941295</td> +<td align="right">91.3</td> +<td align="right">0.5</td> +<td align="right">0.3</td> +<td align="right">0.1</td> +</tr> +<tr class="odd"> +<td align="right">6.794534</td> +<td align="right">81.8</td> +<td align="right">1.2</td> +<td align="right">0.8</td> +<td align="right">1.0</td> +</tr> +<tr class="even"> +<td align="right">6.794534</td> +<td align="right">82.1</td> +<td align="right">1.3</td> +<td align="right">0.9</td> +<td align="right">0.9</td> +</tr> +<tr class="odd"> +<td align="right">13.589067</td> +<td align="right">69.1</td> +<td align="right">2.8</td> +<td align="right">1.4</td> +<td align="right">2.0</td> +</tr> +<tr class="even"> +<td align="right">13.589067</td> +<td align="right">68.0</td> +<td align="right">2.0</td> +<td align="right">1.4</td> +<td align="right">2.5</td> +</tr> +<tr class="odd"> +<td align="right">27.178135</td> +<td align="right">51.4</td> +<td align="right">2.9</td> +<td align="right">2.7</td> +<td align="right">4.3</td> +</tr> +<tr class="even"> +<td align="right">27.178135</td> +<td align="right">51.4</td> +<td align="right">4.9</td> +<td align="right">2.6</td> +<td align="right">3.2</td> +</tr> +<tr class="odd"> +<td align="right">56.297565</td> +<td align="right">27.6</td> +<td align="right">12.2</td> +<td align="right">4.4</td> +<td align="right">4.3</td> +</tr> +<tr class="even"> +<td align="right">56.297565</td> +<td align="right">26.8</td> +<td align="right">12.2</td> +<td align="right">4.7</td> +<td align="right">4.8</td> +</tr> +<tr class="odd"> +<td align="right">86.387643</td> +<td align="right">15.7</td> +<td align="right">12.2</td> +<td align="right">5.4</td> +<td align="right">5.0</td> +</tr> +<tr class="even"> +<td align="right">86.387643</td> +<td align="right">15.3</td> +<td align="right">12.0</td> +<td align="right">5.2</td> +<td align="right">5.1</td> +</tr> +<tr class="odd"> +<td align="right">115.507073</td> +<td align="right">7.9</td> +<td align="right">10.4</td> +<td align="right">5.4</td> +<td align="right">4.3</td> +</tr> +<tr class="even"> +<td align="right">115.507073</td> +<td align="right">8.1</td> +<td align="right">11.6</td> +<td align="right">5.4</td> +<td align="right">4.4</td> +</tr> +</tbody> +</table> +<table class="table"> +<caption>Dataset Flaach</caption> +<thead><tr class="header"> +<th align="right">time</th> +<th align="right">DMTA</th> +<th align="right">M23</th> +<th align="right">M27</th> +<th align="right">M31</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="right">0.0000000</td> +<td align="right">96.5</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="even"> +<td align="right">0.0000000</td> +<td align="right">96.8</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="odd"> +<td align="right">0.0000000</td> +<td align="right">97.0</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="even"> +<td align="right">0.6233856</td> +<td align="right">82.9</td> +<td align="right">0.7</td> +<td align="right">1.1</td> +<td align="right">0.3</td> +</tr> +<tr class="odd"> +<td align="right">0.6233856</td> +<td align="right">86.7</td> +<td align="right">0.7</td> +<td align="right">1.1</td> +<td align="right">0.3</td> +</tr> +<tr class="even"> +<td align="right">0.6233856</td> +<td align="right">87.4</td> +<td align="right">0.2</td> +<td align="right">0.3</td> +<td align="right">0.1</td> +</tr> +<tr class="odd"> +<td align="right">1.8701567</td> +<td align="right">72.8</td> +<td align="right">2.2</td> +<td align="right">2.6</td> +<td align="right">0.7</td> +</tr> +<tr class="even"> +<td align="right">1.8701567</td> +<td align="right">69.9</td> +<td align="right">1.8</td> +<td align="right">2.4</td> +<td align="right">0.6</td> +</tr> +<tr class="odd"> +<td align="right">1.8701567</td> +<td align="right">71.9</td> +<td align="right">1.6</td> +<td align="right">2.3</td> +<td align="right">0.7</td> +</tr> +<tr class="even"> +<td align="right">4.3636989</td> +<td align="right">51.4</td> +<td align="right">4.1</td> +<td align="right">5.0</td> +<td align="right">1.3</td> +</tr> +<tr class="odd"> +<td align="right">4.3636989</td> +<td align="right">52.9</td> +<td align="right">4.2</td> +<td align="right">5.9</td> +<td align="right">1.2</td> +</tr> +<tr class="even"> +<td align="right">4.3636989</td> +<td align="right">48.6</td> +<td align="right">4.2</td> +<td align="right">4.8</td> +<td align="right">1.4</td> +</tr> +<tr class="odd"> +<td align="right">8.7273979</td> +<td align="right">28.5</td> +<td align="right">7.5</td> +<td align="right">8.5</td> +<td align="right">2.4</td> +</tr> +<tr class="even"> +<td align="right">8.7273979</td> +<td align="right">27.3</td> +<td align="right">7.1</td> +<td align="right">8.5</td> +<td align="right">2.1</td> +</tr> +<tr class="odd"> +<td align="right">8.7273979</td> +<td align="right">27.5</td> +<td align="right">7.5</td> +<td align="right">8.3</td> +<td align="right">2.3</td> +</tr> +<tr class="even"> +<td align="right">13.0910968</td> +<td align="right">14.8</td> +<td align="right">8.4</td> +<td align="right">9.3</td> +<td align="right">3.3</td> +</tr> +<tr class="odd"> +<td align="right">13.0910968</td> +<td align="right">13.4</td> +<td align="right">6.8</td> +<td align="right">8.7</td> +<td align="right">2.4</td> +</tr> +<tr class="even"> +<td align="right">13.0910968</td> +<td align="right">14.4</td> +<td align="right">8.0</td> +<td align="right">9.1</td> +<td align="right">2.6</td> +</tr> +<tr class="odd"> +<td align="right">17.4547957</td> +<td align="right">7.7</td> +<td align="right">7.2</td> +<td align="right">8.6</td> +<td align="right">4.0</td> +</tr> +<tr class="even"> +<td align="right">17.4547957</td> +<td align="right">7.3</td> +<td align="right">7.2</td> +<td align="right">8.5</td> +<td align="right">3.6</td> +</tr> +<tr class="odd"> +<td align="right">17.4547957</td> +<td align="right">8.1</td> +<td align="right">6.9</td> +<td align="right">8.9</td> +<td align="right">3.3</td> +</tr> +<tr class="even"> +<td align="right">26.1821936</td> +<td align="right">2.0</td> +<td align="right">4.9</td> +<td align="right">8.1</td> +<td align="right">2.1</td> +</tr> +<tr class="odd"> +<td align="right">26.1821936</td> +<td align="right">1.5</td> +<td align="right">4.3</td> +<td align="right">7.7</td> +<td align="right">1.7</td> +</tr> +<tr class="even"> +<td align="right">26.1821936</td> +<td align="right">1.9</td> +<td align="right">4.5</td> +<td align="right">7.4</td> +<td align="right">1.8</td> +</tr> +<tr class="odd"> +<td align="right">34.9095915</td> +<td align="right">1.3</td> +<td align="right">3.8</td> +<td align="right">5.9</td> +<td align="right">1.6</td> +</tr> +<tr class="even"> +<td align="right">34.9095915</td> +<td align="right">1.0</td> +<td align="right">3.1</td> +<td align="right">6.0</td> +<td align="right">1.6</td> +</tr> +<tr class="odd"> +<td align="right">34.9095915</td> +<td align="right">1.1</td> +<td align="right">3.1</td> +<td align="right">5.9</td> +<td align="right">1.4</td> +</tr> +<tr class="even"> +<td align="right">43.6369893</td> +<td align="right">0.9</td> +<td align="right">2.7</td> +<td align="right">5.6</td> +<td align="right">1.8</td> +</tr> +<tr class="odd"> +<td align="right">43.6369893</td> +<td align="right">0.7</td> +<td align="right">2.3</td> +<td align="right">5.2</td> +<td align="right">1.5</td> +</tr> +<tr class="even"> +<td align="right">43.6369893</td> +<td align="right">0.7</td> +<td align="right">2.1</td> +<td align="right">5.6</td> +<td align="right">1.3</td> +</tr> +<tr class="odd"> +<td align="right">52.3643872</td> +<td align="right">0.6</td> +<td align="right">1.6</td> +<td align="right">4.3</td> +<td align="right">1.2</td> +</tr> +<tr class="even"> +<td align="right">52.3643872</td> +<td align="right">0.4</td> +<td align="right">1.1</td> +<td align="right">3.7</td> +<td align="right">0.9</td> +</tr> +<tr class="odd"> +<td align="right">52.3643872</td> +<td align="right">0.5</td> +<td align="right">1.3</td> +<td align="right">3.9</td> +<td align="right">1.1</td> +</tr> +<tr class="even"> +<td align="right">74.8062674</td> +<td align="right">0.4</td> +<td align="right">0.4</td> +<td align="right">2.5</td> +<td align="right">0.5</td> +</tr> +<tr class="odd"> +<td align="right">74.8062674</td> +<td align="right">0.3</td> +<td align="right">0.4</td> +<td align="right">2.4</td> +<td align="right">0.5</td> +</tr> +<tr class="even"> +<td align="right">74.8062674</td> +<td align="right">0.3</td> +<td align="right">0.3</td> +<td align="right">2.2</td> +<td align="right">0.3</td> +</tr> +</tbody> +</table> +<table class="table"> +<caption>Dataset BBA 2.2</caption> +<thead><tr class="header"> +<th align="right">time</th> +<th align="right">DMTA</th> +<th align="right">M23</th> +<th align="right">M27</th> +<th align="right">M31</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="right">0.0000000</td> +<td align="right">98.09</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="even"> +<td align="right">0.0000000</td> +<td align="right">98.77</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="odd"> +<td align="right">0.7678922</td> +<td align="right">93.52</td> +<td align="right">0.36</td> +<td align="right">0.42</td> +<td align="right">0.36</td> +</tr> +<tr class="even"> +<td align="right">0.7678922</td> +<td align="right">92.03</td> +<td align="right">0.40</td> +<td align="right">0.47</td> +<td align="right">0.33</td> +</tr> +<tr class="odd"> +<td align="right">2.3036765</td> +<td align="right">88.39</td> +<td align="right">1.03</td> +<td align="right">0.71</td> +<td align="right">0.55</td> +</tr> +<tr class="even"> +<td align="right">2.3036765</td> +<td align="right">87.18</td> +<td align="right">1.07</td> +<td align="right">0.82</td> +<td align="right">0.64</td> +</tr> +<tr class="odd"> +<td align="right">5.3752452</td> +<td align="right">69.38</td> +<td align="right">3.60</td> +<td align="right">2.19</td> +<td align="right">1.94</td> +</tr> +<tr class="even"> +<td align="right">5.3752452</td> +<td align="right">71.06</td> +<td align="right">3.66</td> +<td align="right">2.28</td> +<td align="right">1.62</td> +</tr> +<tr class="odd"> +<td align="right">10.7504904</td> +<td align="right">45.21</td> +<td align="right">6.97</td> +<td align="right">5.45</td> +<td align="right">4.22</td> +</tr> +<tr class="even"> +<td align="right">10.7504904</td> +<td align="right">46.81</td> +<td align="right">7.22</td> +<td align="right">5.19</td> +<td align="right">4.37</td> +</tr> +<tr class="odd"> +<td align="right">16.1257355</td> +<td align="right">30.54</td> +<td align="right">8.65</td> +<td align="right">8.81</td> +<td align="right">6.31</td> +</tr> +<tr class="even"> +<td align="right">16.1257355</td> +<td align="right">30.07</td> +<td align="right">8.38</td> +<td align="right">7.93</td> +<td align="right">6.85</td> +</tr> +<tr class="odd"> +<td align="right">21.5009807</td> +<td align="right">21.60</td> +<td align="right">9.10</td> +<td align="right">10.25</td> +<td align="right">7.05</td> +</tr> +<tr class="even"> +<td align="right">21.5009807</td> +<td align="right">20.41</td> +<td align="right">8.63</td> +<td align="right">10.77</td> +<td align="right">6.84</td> +</tr> +<tr class="odd"> +<td align="right">32.2514711</td> +<td align="right">9.10</td> +<td align="right">7.63</td> +<td align="right">10.89</td> +<td align="right">6.53</td> +</tr> +<tr class="even"> +<td align="right">32.2514711</td> +<td align="right">9.70</td> +<td align="right">8.01</td> +<td align="right">10.85</td> +<td align="right">7.11</td> +</tr> +<tr class="odd"> +<td align="right">43.0019614</td> +<td align="right">6.58</td> +<td align="right">6.40</td> +<td align="right">10.41</td> +<td align="right">6.06</td> +</tr> +<tr class="even"> +<td align="right">43.0019614</td> +<td align="right">6.31</td> +<td align="right">6.35</td> +<td align="right">10.35</td> +<td align="right">6.05</td> +</tr> +<tr class="odd"> +<td align="right">53.7524518</td> +<td align="right">3.47</td> +<td align="right">5.35</td> +<td align="right">9.92</td> +<td align="right">5.50</td> +</tr> +<tr class="even"> +<td align="right">53.7524518</td> +<td align="right">3.52</td> +<td align="right">5.06</td> +<td align="right">9.42</td> +<td align="right">5.07</td> +</tr> +<tr class="odd"> +<td align="right">64.5029421</td> +<td align="right">3.40</td> +<td align="right">5.14</td> +<td align="right">9.15</td> +<td align="right">4.94</td> +</tr> +<tr class="even"> +<td align="right">64.5029421</td> +<td align="right">3.67</td> +<td align="right">5.91</td> +<td align="right">9.25</td> +<td align="right">4.39</td> +</tr> +<tr class="odd"> +<td align="right">91.3791680</td> +<td align="right">1.62</td> +<td align="right">3.35</td> +<td align="right">7.14</td> +<td align="right">3.64</td> +</tr> +<tr class="even"> +<td align="right">91.3791680</td> +<td align="right">1.62</td> +<td align="right">2.87</td> +<td align="right">7.13</td> +<td align="right">3.55</td> +</tr> +</tbody> +</table> +<table class="table"> +<caption>Dataset BBA 2.3</caption> +<thead><tr class="header"> +<th align="right">time</th> +<th align="right">DMTA</th> +<th align="right">M23</th> +<th align="right">M27</th> +<th align="right">M31</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="right">0.0000000</td> +<td align="right">99.33</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="even"> +<td align="right">0.0000000</td> +<td align="right">97.44</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="odd"> +<td align="right">0.6733938</td> +<td align="right">93.73</td> +<td align="right">0.18</td> +<td align="right">0.50</td> +<td align="right">0.47</td> +</tr> +<tr class="even"> +<td align="right">0.6733938</td> +<td align="right">93.77</td> +<td align="right">0.18</td> +<td align="right">0.83</td> +<td align="right">0.34</td> +</tr> +<tr class="odd"> +<td align="right">2.0201814</td> +<td align="right">87.84</td> +<td align="right">0.52</td> +<td align="right">1.25</td> +<td align="right">1.00</td> +</tr> +<tr class="even"> +<td align="right">2.0201814</td> +<td align="right">89.82</td> +<td align="right">0.43</td> +<td align="right">1.09</td> +<td align="right">0.89</td> +</tr> +<tr class="odd"> +<td align="right">4.7137565</td> +<td align="right">71.61</td> +<td align="right">1.19</td> +<td align="right">3.28</td> +<td align="right">3.58</td> +</tr> +<tr class="even"> +<td align="right">4.7137565</td> +<td align="right">71.42</td> +<td align="right">1.11</td> +<td align="right">3.24</td> +<td align="right">3.41</td> +</tr> +<tr class="odd"> +<td align="right">9.4275131</td> +<td align="right">45.60</td> +<td align="right">2.26</td> +<td align="right">7.17</td> +<td align="right">8.74</td> +</tr> +<tr class="even"> +<td align="right">9.4275131</td> +<td align="right">45.42</td> +<td align="right">1.99</td> +<td align="right">7.91</td> +<td align="right">8.28</td> +</tr> +<tr class="odd"> +<td align="right">14.1412696</td> +<td align="right">31.12</td> +<td align="right">2.81</td> +<td align="right">10.15</td> +<td align="right">9.67</td> +</tr> +<tr class="even"> +<td align="right">14.1412696</td> +<td align="right">31.68</td> +<td align="right">2.83</td> +<td align="right">9.55</td> +<td align="right">8.95</td> +</tr> +<tr class="odd"> +<td align="right">18.8550262</td> +<td align="right">23.20</td> +<td align="right">3.39</td> +<td align="right">12.09</td> +<td align="right">10.34</td> +</tr> +<tr class="even"> +<td align="right">18.8550262</td> +<td align="right">24.13</td> +<td align="right">3.56</td> +<td align="right">11.89</td> +<td align="right">10.00</td> +</tr> +<tr class="odd"> +<td align="right">28.2825393</td> +<td align="right">9.43</td> +<td align="right">3.49</td> +<td align="right">13.32</td> +<td align="right">7.89</td> +</tr> +<tr class="even"> +<td align="right">28.2825393</td> +<td align="right">9.82</td> +<td align="right">3.28</td> +<td align="right">12.05</td> +<td align="right">8.13</td> +</tr> +<tr class="odd"> +<td align="right">37.7100523</td> +<td align="right">7.08</td> +<td align="right">2.80</td> +<td align="right">10.04</td> +<td align="right">5.06</td> +</tr> +<tr class="even"> +<td align="right">37.7100523</td> +<td align="right">8.64</td> +<td align="right">2.97</td> +<td align="right">10.78</td> +<td align="right">5.54</td> +</tr> +<tr class="odd"> +<td align="right">47.1375654</td> +<td align="right">4.41</td> +<td align="right">2.42</td> +<td align="right">9.32</td> +<td align="right">3.79</td> +</tr> +<tr class="even"> +<td align="right">47.1375654</td> +<td align="right">4.78</td> +<td align="right">2.51</td> +<td align="right">9.62</td> +<td align="right">4.11</td> +</tr> +<tr class="odd"> +<td align="right">56.5650785</td> +<td align="right">4.92</td> +<td align="right">2.22</td> +<td align="right">8.00</td> +<td align="right">3.11</td> +</tr> +<tr class="even"> +<td align="right">56.5650785</td> +<td align="right">5.08</td> +<td align="right">1.95</td> +<td align="right">8.45</td> +<td align="right">2.98</td> +</tr> +<tr class="odd"> +<td align="right">80.1338612</td> +<td align="right">2.13</td> +<td align="right">1.28</td> +<td align="right">5.71</td> +<td align="right">1.78</td> +</tr> +<tr class="even"> +<td align="right">80.1338612</td> +<td align="right">2.23</td> +<td align="right">0.99</td> +<td align="right">3.33</td> +<td align="right">1.55</td> +</tr> +</tbody> +</table> +<table class="table"> +<caption>Dataset Elliot</caption> +<thead><tr class="header"> +<th align="right">time</th> +<th align="right">DMTA</th> +<th align="right">M23</th> +<th align="right">M27</th> +<th align="right">M31</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="right">0.000000</td> +<td align="right">97.5</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="even"> +<td align="right">0.000000</td> +<td align="right">100.7</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="odd"> +<td align="right">1.228478</td> +<td align="right">86.4</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="even"> +<td align="right">1.228478</td> +<td align="right">88.5</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">1.5</td> +</tr> +<tr class="odd"> +<td align="right">3.685435</td> +<td align="right">69.8</td> +<td align="right">2.8</td> +<td align="right">2.3</td> +<td align="right">5.0</td> +</tr> +<tr class="even"> +<td align="right">3.685435</td> +<td align="right">77.1</td> +<td align="right">1.7</td> +<td align="right">2.1</td> +<td align="right">2.4</td> +</tr> +<tr class="odd"> +<td align="right">8.599349</td> +<td align="right">59.0</td> +<td align="right">4.3</td> +<td align="right">4.0</td> +<td align="right">4.3</td> +</tr> +<tr class="even"> +<td align="right">8.599349</td> +<td align="right">54.2</td> +<td align="right">5.8</td> +<td align="right">3.4</td> +<td align="right">5.0</td> +</tr> +<tr class="odd"> +<td align="right">17.198697</td> +<td align="right">31.3</td> +<td align="right">8.2</td> +<td align="right">6.6</td> +<td align="right">8.0</td> +</tr> +<tr class="even"> +<td align="right">17.198697</td> +<td align="right">33.5</td> +<td align="right">5.2</td> +<td align="right">6.9</td> +<td align="right">7.7</td> +</tr> +<tr class="odd"> +<td align="right">25.798046</td> +<td align="right">19.6</td> +<td align="right">5.1</td> +<td align="right">8.2</td> +<td align="right">7.8</td> +</tr> +<tr class="even"> +<td align="right">25.798046</td> +<td align="right">20.9</td> +<td align="right">6.1</td> +<td align="right">8.8</td> +<td align="right">6.5</td> +</tr> +<tr class="odd"> +<td align="right">34.397395</td> +<td align="right">13.3</td> +<td align="right">6.0</td> +<td align="right">9.7</td> +<td align="right">8.0</td> +</tr> +<tr class="even"> +<td align="right">34.397395</td> +<td align="right">15.8</td> +<td align="right">6.0</td> +<td align="right">8.8</td> +<td align="right">7.4</td> +</tr> +<tr class="odd"> +<td align="right">51.596092</td> +<td align="right">6.7</td> +<td align="right">5.0</td> +<td align="right">8.3</td> +<td align="right">6.9</td> +</tr> +<tr class="even"> +<td align="right">51.596092</td> +<td align="right">8.7</td> +<td align="right">4.2</td> +<td align="right">9.2</td> +<td align="right">9.0</td> +</tr> +<tr class="odd"> +<td align="right">68.794789</td> +<td align="right">8.8</td> +<td align="right">3.9</td> +<td align="right">9.3</td> +<td align="right">5.5</td> +</tr> +<tr class="even"> +<td align="right">68.794789</td> +<td align="right">8.7</td> +<td align="right">2.9</td> +<td align="right">8.5</td> +<td align="right">6.1</td> +</tr> +<tr class="odd"> +<td align="right">103.192184</td> +<td align="right">6.0</td> +<td align="right">1.9</td> +<td align="right">8.6</td> +<td align="right">6.1</td> +</tr> +<tr class="even"> +<td align="right">103.192184</td> +<td align="right">4.4</td> +<td align="right">1.5</td> +<td align="right">6.0</td> +<td align="right">4.0</td> +</tr> +<tr class="odd"> +<td align="right">146.188928</td> +<td align="right">3.3</td> +<td align="right">2.0</td> +<td align="right">5.6</td> +<td align="right">3.1</td> +</tr> +<tr class="even"> +<td align="right">146.188928</td> +<td align="right">2.8</td> +<td align="right">2.3</td> +<td align="right">4.5</td> +<td align="right">2.9</td> +</tr> +<tr class="odd"> +<td align="right">223.583066</td> +<td align="right">1.4</td> +<td align="right">1.2</td> +<td align="right">4.1</td> +<td align="right">1.8</td> +</tr> +<tr class="even"> +<td align="right">223.583066</td> +<td align="right">1.8</td> +<td align="right">1.9</td> +<td align="right">3.9</td> +<td align="right">2.6</td> +</tr> +<tr class="odd"> +<td align="right">0.000000</td> +<td align="right">93.4</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="even"> +<td align="right">0.000000</td> +<td align="right">103.2</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="odd"> +<td align="right">1.228478</td> +<td align="right">89.2</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">1.3</td> +</tr> +<tr class="even"> +<td align="right">1.228478</td> +<td align="right">86.6</td> +<td align="right">NA</td> +<td align="right">NA</td> +<td align="right">NA</td> +</tr> +<tr class="odd"> +<td align="right">3.685435</td> +<td align="right">78.2</td> +<td align="right">2.6</td> +<td align="right">1.0</td> +<td align="right">3.1</td> +</tr> +<tr class="even"> +<td align="right">3.685435</td> +<td align="right">78.1</td> +<td align="right">2.4</td> +<td align="right">2.6</td> +<td align="right">2.3</td> +</tr> +<tr class="odd"> +<td align="right">8.599349</td> +<td align="right">55.6</td> +<td align="right">5.5</td> +<td align="right">4.5</td> +<td align="right">3.4</td> +</tr> +<tr class="even"> +<td align="right">8.599349</td> +<td align="right">53.0</td> +<td align="right">5.6</td> +<td align="right">4.6</td> +<td align="right">4.3</td> +</tr> +<tr class="odd"> +<td align="right">17.198697</td> +<td align="right">33.7</td> +<td align="right">7.3</td> +<td align="right">7.6</td> +<td align="right">7.8</td> +</tr> +<tr class="even"> +<td align="right">17.198697</td> +<td align="right">33.2</td> +<td align="right">6.5</td> +<td align="right">6.7</td> +<td align="right">8.7</td> +</tr> +<tr class="odd"> +<td align="right">25.798046</td> +<td align="right">20.9</td> +<td align="right">5.8</td> +<td align="right">8.7</td> +<td align="right">7.7</td> +</tr> +<tr class="even"> +<td align="right">25.798046</td> +<td align="right">19.9</td> +<td align="right">7.7</td> +<td align="right">7.6</td> +<td align="right">6.5</td> +</tr> +<tr class="odd"> +<td align="right">34.397395</td> +<td align="right">18.2</td> +<td align="right">7.8</td> +<td align="right">8.0</td> +<td align="right">6.3</td> +</tr> +<tr class="even"> +<td align="right">34.397395</td> +<td align="right">12.7</td> +<td align="right">7.3</td> +<td align="right">8.6</td> +<td align="right">8.7</td> +</tr> +<tr class="odd"> +<td align="right">51.596092</td> +<td align="right">7.8</td> +<td align="right">7.0</td> +<td align="right">7.4</td> +<td align="right">5.7</td> +</tr> +<tr class="even"> +<td align="right">51.596092</td> +<td align="right">9.0</td> +<td align="right">6.3</td> +<td align="right">7.2</td> +<td align="right">4.2</td> +</tr> +<tr class="odd"> +<td align="right">68.794789</td> +<td align="right">11.4</td> +<td align="right">4.3</td> +<td align="right">10.3</td> +<td align="right">3.2</td> +</tr> +<tr class="even"> +<td align="right">68.794789</td> +<td align="right">9.0</td> +<td align="right">3.8</td> +<td align="right">9.4</td> +<td align="right">4.2</td> +</tr> +<tr class="odd"> +<td align="right">103.192184</td> +<td align="right">3.9</td> +<td align="right">2.6</td> +<td align="right">6.5</td> +<td align="right">3.8</td> +</tr> +<tr class="even"> +<td align="right">103.192184</td> +<td align="right">4.4</td> +<td align="right">2.8</td> +<td align="right">6.9</td> +<td align="right">4.0</td> +</tr> +<tr class="odd"> +<td align="right">146.188928</td> +<td align="right">2.6</td> +<td align="right">1.6</td> +<td align="right">4.6</td> +<td align="right">4.5</td> +</tr> +<tr class="even"> +<td align="right">146.188928</td> +<td align="right">3.4</td> +<td align="right">1.1</td> +<td align="right">4.5</td> +<td align="right">4.5</td> +</tr> +<tr class="odd"> +<td align="right">223.583066</td> +<td align="right">2.0</td> +<td align="right">1.4</td> +<td align="right">4.3</td> +<td align="right">3.8</td> +</tr> +<tr class="even"> +<td align="right">223.583066</td> +<td align="right">1.7</td> +<td align="right">1.3</td> +<td align="right">4.2</td> +<td align="right">2.3</td> +</tr> +</tbody> +</table> +</div> +<div class="section level2"> +<h2 id="separate-evaluations">Separate evaluations<a class="anchor" aria-label="anchor" href="#separate-evaluations"></a> +</h2> +<p>As a first step to obtain suitable starting parameters for the NLHM +fits, we do separate fits of several variants of the pathway model used +previously <span class="citation">(Ranke et al. 2021)</span>, varying +the kinetic model for the parent compound. Because the SFORB model often +provides faster convergence than the DFOP model, and can sometimes be +fitted where the DFOP model results in errors, it is included in the set +of parent models tested here.</p> +<div class="sourceCode" id="cb4"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="kw">if</span> <span class="op">(</span><span class="op">!</span><span class="fu"><a href="https://rdrr.io/r/base/files2.html" class="external-link">dir.exists</a></span><span class="op">(</span><span class="st">"dmta_dlls"</span><span class="op">)</span><span class="op">)</span> <span class="fu"><a href="https://rdrr.io/r/base/files2.html" class="external-link">dir.create</a></span><span class="op">(</span><span class="st">"dmta_dlls"</span><span class="op">)</span></span> +<span><span class="va">m_sfo_path_1</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span></span> +<span> DMTA <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"M23"</span>, <span class="st">"M27"</span>, <span class="st">"M31"</span><span class="op">)</span><span class="op">)</span>,</span> +<span> M23 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>,</span> +<span> M27 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>,</span> +<span> M31 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"M27"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>,</span> +<span> name <span class="op">=</span> <span class="st">"m_sfo_path"</span>, dll_dir <span class="op">=</span> <span class="st">"dmta_dlls"</span>,</span> +<span> unload <span class="op">=</span> <span class="cn">TRUE</span>, overwrite <span class="op">=</span> <span class="cn">TRUE</span>,</span> +<span> quiet <span class="op">=</span> <span class="cn">TRUE</span></span> +<span><span class="op">)</span></span> +<span><span class="va">m_fomc_path_1</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span></span> +<span> DMTA <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"FOMC"</span>, <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"M23"</span>, <span class="st">"M27"</span>, <span class="st">"M31"</span><span class="op">)</span><span class="op">)</span>,</span> +<span> M23 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>,</span> +<span> M27 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>,</span> +<span> M31 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"M27"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>,</span> +<span> name <span class="op">=</span> <span class="st">"m_fomc_path"</span>, dll_dir <span class="op">=</span> <span class="st">"dmta_dlls"</span>,</span> +<span> unload <span class="op">=</span> <span class="cn">TRUE</span>, overwrite <span class="op">=</span> <span class="cn">TRUE</span>,</span> +<span> quiet <span class="op">=</span> <span class="cn">TRUE</span></span> +<span><span class="op">)</span></span> +<span><span class="va">m_dfop_path_1</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span></span> +<span> DMTA <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"DFOP"</span>, <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"M23"</span>, <span class="st">"M27"</span>, <span class="st">"M31"</span><span class="op">)</span><span class="op">)</span>,</span> +<span> M23 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>,</span> +<span> M27 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>,</span> +<span> M31 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"M27"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>,</span> +<span> name <span class="op">=</span> <span class="st">"m_dfop_path"</span>, dll_dir <span class="op">=</span> <span class="st">"dmta_dlls"</span>,</span> +<span> unload <span class="op">=</span> <span class="cn">TRUE</span>, overwrite <span class="op">=</span> <span class="cn">TRUE</span>,</span> +<span> quiet <span class="op">=</span> <span class="cn">TRUE</span></span> +<span><span class="op">)</span></span> +<span><span class="va">m_sforb_path_1</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span></span> +<span> DMTA <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFORB"</span>, <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"M23"</span>, <span class="st">"M27"</span>, <span class="st">"M31"</span><span class="op">)</span><span class="op">)</span>,</span> +<span> M23 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>,</span> +<span> M27 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>,</span> +<span> M31 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"M27"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>,</span> +<span> name <span class="op">=</span> <span class="st">"m_sforb_path"</span>, dll_dir <span class="op">=</span> <span class="st">"dmta_dlls"</span>,</span> +<span> unload <span class="op">=</span> <span class="cn">TRUE</span>, overwrite <span class="op">=</span> <span class="cn">TRUE</span>,</span> +<span> quiet <span class="op">=</span> <span class="cn">TRUE</span></span> +<span><span class="op">)</span></span> +<span><span class="va">m_hs_path_1</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span></span> +<span> DMTA <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"HS"</span>, <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="st">"M23"</span>, <span class="st">"M27"</span>, <span class="st">"M31"</span><span class="op">)</span><span class="op">)</span>,</span> +<span> M23 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>,</span> +<span> M27 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>,</span> +<span> M31 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"M27"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>,</span> +<span> name <span class="op">=</span> <span class="st">"m_hs_path"</span>, dll_dir <span class="op">=</span> <span class="st">"dmta_dlls"</span>,</span> +<span> unload <span class="op">=</span> <span class="cn">TRUE</span>, overwrite <span class="op">=</span> <span class="cn">TRUE</span>,</span> +<span> quiet <span class="op">=</span> <span class="cn">TRUE</span></span> +<span><span class="op">)</span></span> +<span><span class="va">deg_mods_1</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/list.html" class="external-link">list</a></span><span class="op">(</span></span> +<span> sfo_path_1 <span class="op">=</span> <span class="va">m_sfo_path_1</span>,</span> +<span> fomc_path_1 <span class="op">=</span> <span class="va">m_fomc_path_1</span>,</span> +<span> dfop_path_1 <span class="op">=</span> <span class="va">m_dfop_path_1</span>,</span> +<span> sforb_path_1 <span class="op">=</span> <span class="va">m_sforb_path_1</span>,</span> +<span> hs_path_1 <span class="op">=</span> <span class="va">m_hs_path_1</span><span class="op">)</span></span> +<span></span> +<span><span class="va">sep_1_const</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mmkin.html">mmkin</a></span><span class="op">(</span></span> +<span> <span class="va">deg_mods_1</span>,</span> +<span> <span class="va">dmta_ds</span>,</span> +<span> error_model <span class="op">=</span> <span class="st">"const"</span>,</span> +<span> quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span> +<span></span> +<span><span class="fu"><a href="../../reference/status.html">status</a></span><span class="op">(</span><span class="va">sep_1_const</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">Calke</th> +<th align="left">Borstel</th> +<th align="left">Flaach</th> +<th align="left">BBA 2.2</th> +<th align="left">BBA 2.3</th> +<th align="left">Elliot</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">sfo_path_1</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">fomc_path_1</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="odd"> +<td align="left">dfop_path_1</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">C</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">sforb_path_1</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">C</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="odd"> +<td align="left">hs_path_1</td> +<td align="left">C</td> +<td align="left">C</td> +<td align="left">C</td> +<td align="left">C</td> +<td align="left">C</td> +<td align="left">C</td> +</tr> +</tbody> +</table> +<p>All separate pathway fits with SFO or FOMC for the parent and +constant variance converged (status OK). Most fits with DFOP or SFORB +for the parent converged as well. The fits with HS for the parent did +not converge with default settings.</p> +<div class="sourceCode" id="cb5"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">sep_1_tc</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/stats/update.html" class="external-link">update</a></span><span class="op">(</span><span class="va">sep_1_const</span>, error_model <span class="op">=</span> <span class="st">"tc"</span><span class="op">)</span></span> +<span><span class="fu"><a href="../../reference/status.html">status</a></span><span class="op">(</span><span class="va">sep_1_tc</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">Calke</th> +<th align="left">Borstel</th> +<th align="left">Flaach</th> +<th align="left">BBA 2.2</th> +<th align="left">BBA 2.3</th> +<th align="left">Elliot</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">sfo_path_1</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">fomc_path_1</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">C</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">C</td> +</tr> +<tr class="odd"> +<td align="left">dfop_path_1</td> +<td align="left">OK</td> +<td align="left">C</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">sforb_path_1</td> +<td align="left">OK</td> +<td align="left">C</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="odd"> +<td align="left">hs_path_1</td> +<td align="left">C</td> +<td align="left">C</td> +<td align="left">C</td> +<td align="left">C</td> +<td align="left">C</td> +<td align="left">OK</td> +</tr> +</tbody> +</table> +<p>With the two-component error model, the set of fits with convergence +problems is slightly different, with convergence problems appearing for +different data sets when applying the DFOP and SFORB model and some +additional convergence problems when using the FOMC model for the +parent.</p> +</div> +<div class="section level2"> +<h2 id="hierarchichal-model-fits">Hierarchichal model fits<a class="anchor" aria-label="anchor" href="#hierarchichal-model-fits"></a> +</h2> +<p>The following code fits two sets of the corresponding hierarchical +models to the data, one assuming constant variance, and one assuming +two-component error.</p> +<div class="sourceCode" id="cb6"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">saem_1</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mhmkin.html">mhmkin</a></span><span class="op">(</span><span class="fu"><a href="https://rdrr.io/r/base/list.html" class="external-link">list</a></span><span class="op">(</span><span class="va">sep_1_const</span>, <span class="va">sep_1_tc</span><span class="op">)</span><span class="op">)</span></span></code></pre></div> +<p>The run time for these fits was around two hours on five year old +hardware. After a recent hardware upgrade these fits complete in less +than twenty minutes.</p> +<div class="sourceCode" id="cb7"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/status.html">status</a></span><span class="op">(</span><span class="va">saem_1</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">const</th> +<th align="left">tc</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">sfo_path_1</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">fomc_path_1</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="odd"> +<td align="left">dfop_path_1</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="even"> +<td align="left">sforb_path_1</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +<tr class="odd"> +<td align="left">hs_path_1</td> +<td align="left">OK</td> +<td align="left">OK</td> +</tr> +</tbody> +</table> +<p>According to the <code>status</code> function, all fits terminated +successfully.</p> +<div class="sourceCode" id="cb8"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/stats/anova.html" class="external-link">anova</a></span><span class="op">(</span><span class="va">saem_1</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span>digits <span class="op">=</span> <span class="fl">1</span><span class="op">)</span></span></code></pre></div> +<pre><code>Warning in FUN(X[[i]], ...): Could not obtain log likelihood with 'is' method +for sforb_path_1 const</code></pre> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="right">npar</th> +<th align="right">AIC</th> +<th align="right">BIC</th> +<th align="right">Lik</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">sfo_path_1 const</td> +<td align="right">17</td> +<td align="right">2291.8</td> +<td align="right">2288.3</td> +<td align="right">-1128.9</td> +</tr> +<tr class="even"> +<td align="left">sfo_path_1 tc</td> +<td align="right">18</td> +<td align="right">2276.3</td> +<td align="right">2272.5</td> +<td align="right">-1120.1</td> +</tr> +<tr class="odd"> +<td align="left">fomc_path_1 const</td> +<td align="right">19</td> +<td align="right">2099.0</td> +<td align="right">2095.0</td> +<td align="right">-1030.5</td> +</tr> +<tr class="even"> +<td align="left">fomc_path_1 tc</td> +<td align="right">20</td> +<td align="right">1939.6</td> +<td align="right">1935.5</td> +<td align="right">-949.8</td> +</tr> +<tr class="odd"> +<td align="left">dfop_path_1 const</td> +<td align="right">21</td> +<td align="right">2038.8</td> +<td align="right">2034.4</td> +<td align="right">-998.4</td> +</tr> +<tr class="even"> +<td align="left">hs_path_1 const</td> +<td align="right">21</td> +<td align="right">2024.2</td> +<td align="right">2019.8</td> +<td align="right">-991.1</td> +</tr> +<tr class="odd"> +<td align="left">dfop_path_1 tc</td> +<td align="right">22</td> +<td align="right">1879.8</td> +<td align="right">1875.2</td> +<td align="right">-917.9</td> +</tr> +<tr class="even"> +<td align="left">sforb_path_1 tc</td> +<td align="right">22</td> +<td align="right">1832.9</td> +<td align="right">1828.3</td> +<td align="right">-894.4</td> +</tr> +<tr class="odd"> +<td align="left">hs_path_1 tc</td> +<td align="right">22</td> +<td align="right">1831.4</td> +<td align="right">1826.8</td> +<td align="right">-893.7</td> +</tr> +</tbody> +</table> +<p>When the goodness-of-fit of the models is compared, a warning is +obtained, indicating that the likelihood of the pathway fit with SFORB +for the parent compound and constant variance could not be calculated +with importance sampling (method ‘is’). As this is the default method on +which all AIC and BIC comparisons are based, this variant is not +included in the model comparison table. Comparing the goodness-of-fit of +the remaining models, HS model model with two-component error provides +the best fit. However, for batch experiments performed with constant +conditions such as the experiments evaluated here, there is no reason to +assume a discontinuity, so the SFORB model is preferable from a +mechanistic viewpoint. In addition, the information criteria AIC and BIC +are very similar for HS and SFORB. Therefore, the SFORB model is +selected here for further refinements.</p> +<div class="section level3"> +<h3 id="parameter-identifiability-based-on-the-fisher-information-matrix">Parameter identifiability based on the Fisher Information +Matrix<a class="anchor" aria-label="anchor" href="#parameter-identifiability-based-on-the-fisher-information-matrix"></a> +</h3> +<p>Using the <code>illparms</code> function, ill-defined statistical +model parameters such as standard deviations of the degradation +parameters in the population and error model parameters can be +found.</p> +<div class="sourceCode" id="cb10"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/illparms.html">illparms</a></span><span class="op">(</span><span class="va">saem_1</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="left">const</th> +<th align="left">tc</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">sfo_path_1</td> +<td align="left"></td> +<td align="left">sd(DMTA_0)</td> +</tr> +<tr class="even"> +<td align="left">fomc_path_1</td> +<td align="left"></td> +<td align="left">sd(DMTA_0)</td> +</tr> +<tr class="odd"> +<td align="left">dfop_path_1</td> +<td align="left"></td> +<td align="left"></td> +</tr> +<tr class="even"> +<td align="left">sforb_path_1</td> +<td align="left"></td> +<td align="left">sd(log_k_DMTA_bound_free)</td> +</tr> +<tr class="odd"> +<td align="left">hs_path_1</td> +<td align="left"></td> +<td align="left">sd(log_tb)</td> +</tr> +</tbody> +</table> +<p>When using constant variance, no ill-defined variance parameters are +identified with the <code>illparms</code> function in any of the +degradation models. When using the two-component error model, there is +one ill-defined variance parameter in all variants except for the +variant using DFOP for the parent compound.</p> +<p>For the selected combination of the SFORB pathway model with +two-component error, the random effect for the rate constant from +reversibly bound DMTA to the free DMTA (<code>k_DMTA_bound_free</code>) +is not well-defined. Therefore, the fit is updated without assuming a +random effect for this parameter.</p> +<div class="sourceCode" id="cb11"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">saem_sforb_path_1_tc_reduced</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/stats/update.html" class="external-link">update</a></span><span class="op">(</span><span class="va">saem_1</span><span class="op">[[</span><span class="st">"sforb_path_1"</span>, <span class="st">"tc"</span><span class="op">]</span><span class="op">]</span>,</span> +<span> no_random_effect <span class="op">=</span> <span class="st">"log_k_DMTA_bound_free"</span><span class="op">)</span></span> +<span><span class="fu"><a href="../../reference/illparms.html">illparms</a></span><span class="op">(</span><span class="va">saem_sforb_path_1_tc_reduced</span><span class="op">)</span></span></code></pre></div> +<p>As expected, no ill-defined parameters remain. The model comparison +below shows that the reduced model is preferable.</p> +<div class="sourceCode" id="cb12"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/stats/anova.html" class="external-link">anova</a></span><span class="op">(</span><span class="va">saem_1</span><span class="op">[[</span><span class="st">"sforb_path_1"</span>, <span class="st">"tc"</span><span class="op">]</span><span class="op">]</span>, <span class="va">saem_sforb_path_1_tc_reduced</span><span class="op">)</span> <span class="op">|></span> <span class="fu"><a href="https://rdrr.io/pkg/knitr/man/kable.html" class="external-link">kable</a></span><span class="op">(</span>digits <span class="op">=</span> <span class="fl">1</span><span class="op">)</span></span></code></pre></div> +<table class="table"> +<thead><tr class="header"> +<th align="left"></th> +<th align="right">npar</th> +<th align="right">AIC</th> +<th align="right">BIC</th> +<th align="right">Lik</th> +</tr></thead> +<tbody> +<tr class="odd"> +<td align="left">saem_sforb_path_1_tc_reduced</td> +<td align="right">21</td> +<td align="right">1830.3</td> +<td align="right">1825.9</td> +<td align="right">-894.2</td> +</tr> +<tr class="even"> +<td align="left">saem_1[[“sforb_path_1”, “tc”]]</td> +<td align="right">22</td> +<td align="right">1832.9</td> +<td align="right">1828.3</td> +<td align="right">-894.4</td> +</tr> +</tbody> +</table> +<p>The convergence plot of the refined fit is shown below.</p> +<div class="sourceCode" id="cb13"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">saem_sforb_path_1_tc_reduced</span><span class="op">$</span><span class="va">so</span>, plot.type <span class="op">=</span> <span class="st">"convergence"</span><span class="op">)</span></span></code></pre></div> +<p><img src="2022_dmta_pathway_files/figure-html/saem-sforb-path-1-tc-reduced-convergence-1.png" width="700" style="display: block; margin: auto;"></p> +<p>For some parameters, for example for <code>f_DMTA_ilr_1</code> and +<code>f_DMTA_ilr_2</code>, i.e. for two of the parameters determining +the formation fractions of the parallel formation of the three +metabolites, some movement of the parameters is still visible in the +second phase of the algorithm. However, the amplitude of this movement +is in the range of the amplitude towards the end of the first phase. +Therefore, it is likely that an increase in iterations would not improve +the parameter estimates very much, and it is proposed that the fit is +acceptable. No numeric convergence criterion is implemented in +saemix.</p> +</div> +<div class="section level3"> +<h3 id="alternative-check-of-parameter-identifiability">Alternative check of parameter identifiability<a class="anchor" aria-label="anchor" href="#alternative-check-of-parameter-identifiability"></a> +</h3> +<p>As an alternative check of parameter identifiability <span class="citation">(Duchesne et al. 2021)</span>, multistart runs were +performed on the basis of the refined fit shown above.</p> +<div class="sourceCode" id="cb14"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="va">saem_sforb_path_1_tc_reduced_multi</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/multistart.html">multistart</a></span><span class="op">(</span><span class="va">saem_sforb_path_1_tc_reduced</span>,</span> +<span> n <span class="op">=</span> <span class="fl">32</span>, cores <span class="op">=</span> <span class="fl">10</span><span class="op">)</span></span></code></pre></div> +<div class="sourceCode" id="cb15"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span><span class="va">saem_sforb_path_1_tc_reduced_multi</span><span class="op">)</span></span></code></pre></div> +<pre><code><multistart> object with 32 fits: + E OK +15 17 +OK: Fit terminated successfully +E: Error</code></pre> +<p>Out of the 32 fits that were initiated, only 17 terminated without an +error. The reason for this is that the wide variation of starting +parameters in combination with the parameter variation that is used in +the SAEM algorithm leads to parameter combinations for the degradation +model that the numerical integration routine cannot cope with. Because +of this variation of initial parameters, some of the model fits take up +to two times more time than the original fit.</p> +<div class="sourceCode" id="cb17"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/graphics/par.html" class="external-link">par</a></span><span class="op">(</span>mar <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="fl">12.1</span>, <span class="fl">4.1</span>, <span class="fl">2.1</span>, <span class="fl">2.1</span><span class="op">)</span><span class="op">)</span></span> +<span><span class="fu"><a href="../../reference/parplot.html">parplot</a></span><span class="op">(</span><span class="va">saem_sforb_path_1_tc_reduced_multi</span>, ylim <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="fl">0.5</span>, <span class="fl">2</span><span class="op">)</span>, las <span class="op">=</span> <span class="fl">2</span><span class="op">)</span></span></code></pre></div> +<div class="figure" style="text-align: center"> +<img src="2022_dmta_pathway_files/figure-html/unnamed-chunk-2-1.png" alt="Parameter boxplots for the multistart runs that succeeded" width="960"><p class="caption"> +Parameter boxplots for the multistart runs that succeeded +</p> +</div> +<p>However, visual analysis of the boxplot of the parameters obtained in +the successful fits confirms that the results are sufficiently +independent of the starting parameters, and there are no remaining +ill-defined parameters.</p> +</div> +</div> +<div class="section level2"> +<h2 id="plots-of-selected-fits">Plots of selected fits<a class="anchor" aria-label="anchor" href="#plots-of-selected-fits"></a> +</h2> +<p>The SFORB pathway fits with full and reduced parameter distribution +model are shown below.</p> +<div class="sourceCode" id="cb18"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">saem_1</span><span class="op">[[</span><span class="st">"sforb_path_1"</span>, <span class="st">"tc"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<div class="figure" style="text-align: center"> +<img src="2022_dmta_pathway_files/figure-html/unnamed-chunk-3-1.png" alt="SFORB pathway fit with two-component error" width="700"><p class="caption"> +SFORB pathway fit with two-component error +</p> +</div> +<div class="sourceCode" id="cb19"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">saem_sforb_path_1_tc_reduced</span><span class="op">)</span></span></code></pre></div> +<div class="figure" style="text-align: center"> +<img src="2022_dmta_pathway_files/figure-html/unnamed-chunk-4-1.png" alt="SFORB pathway fit with two-component error, reduced parameter model" width="700"><p class="caption"> +SFORB pathway fit with two-component error, reduced parameter model +</p> +</div> +<p>Plots of the remaining fits and listings for all successful fits are +shown in the Appendix.</p> +</div> +<div class="section level2"> +<h2 id="conclusions">Conclusions<a class="anchor" aria-label="anchor" href="#conclusions"></a> +</h2> +<p>Pathway fits with SFO, FOMC, DFOP, SFORB and HS models for the parent +compound could be successfully performed.</p> +</div> +<div class="section level2"> +<h2 id="acknowledgements">Acknowledgements<a class="anchor" aria-label="anchor" href="#acknowledgements"></a> +</h2> +<p>The helpful comments by Janina Wöltjen of the German Environment +Agency on earlier versions of this document are gratefully +acknowledged.</p> +</div> +<div class="section level2"> +<h2 id="references">References<a class="anchor" aria-label="anchor" href="#references"></a> +</h2> +<div id="refs" class="references csl-bib-body hanging-indent"> +<div id="ref-duchesne_2021" class="csl-entry"> +Duchesne, Ronan, Anissa Guillemin, Olivier Gandrillon, and Fabien +Crauste. 2021. <span>“Practical Identifiability in the Frame of +Nonlinear Mixed Effects Models: The Example of the in Vitro +Erythropoiesis.”</span> <em>BMC Bioinformatics</em> 22 (478). <a href="https://doi.org/10.1186/s12859-021-04373-4" class="external-link">https://doi.org/10.1186/s12859-021-04373-4</a>. +</div> +<div id="ref-ranke2021" class="csl-entry"> +Ranke, Johannes, Janina Wöltjen, Jana Schmidt, and Emmanuelle Comets. +2021. <span>“Taking Kinetic Evaluations of Degradation Data to the Next +Level with Nonlinear Mixed-Effects Models.”</span> <em>Environments</em> +8 (8). <a href="https://doi.org/10.3390/environments8080071" class="external-link">https://doi.org/10.3390/environments8080071</a>. +</div> +</div> +</div> +<div class="section level2"> +<h2 id="appendix">Appendix<a class="anchor" aria-label="anchor" href="#appendix"></a> +</h2> +<div class="section level3"> +<h3 id="plots-of-hierarchical-fits-not-selected-for-refinement">Plots of hierarchical fits not selected for refinement<a class="anchor" aria-label="anchor" href="#plots-of-hierarchical-fits-not-selected-for-refinement"></a> +</h3> +<div class="sourceCode" id="cb20"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">saem_1</span><span class="op">[[</span><span class="st">"sfo_path_1"</span>, <span class="st">"tc"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<div class="figure" style="text-align: center"> +<img src="2022_dmta_pathway_files/figure-html/unnamed-chunk-5-1.png" alt="SFO pathway fit with two-component error" width="700"><p class="caption"> +SFO pathway fit with two-component error +</p> +</div> +<div class="sourceCode" id="cb21"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">saem_1</span><span class="op">[[</span><span class="st">"fomc_path_1"</span>, <span class="st">"tc"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<div class="figure" style="text-align: center"> +<img src="2022_dmta_pathway_files/figure-html/unnamed-chunk-6-1.png" alt="FOMC pathway fit with two-component error" width="700"><p class="caption"> +FOMC pathway fit with two-component error +</p> +</div> +<div class="sourceCode" id="cb22"><pre class="downlit sourceCode r"> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">saem_1</span><span class="op">[[</span><span class="st">"sforb_path_1"</span>, <span class="st">"tc"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<div class="figure" style="text-align: center"> +<img src="2022_dmta_pathway_files/figure-html/unnamed-chunk-7-1.png" alt="HS pathway fit with two-component error" width="700"><p class="caption"> +HS pathway fit with two-component error +</p> +</div> +</div> +<div class="section level3"> +<h3 id="hierarchical-model-fit-listings">Hierarchical model fit listings<a class="anchor" aria-label="anchor" href="#hierarchical-model-fit-listings"></a> +</h3> +<div class="section level4"> +<h4 id="fits-with-random-effects-for-all-degradation-parameters">Fits with random effects for all degradation parameters<a class="anchor" aria-label="anchor" href="#fits-with-random-effects-for-all-degradation-parameters"></a> +</h4> + +</div> +<div class="section level4"> +<h4 id="improved-fit-of-the-sforb-pathway-model-with-two-component-error">Improved fit of the SFORB pathway model with two-component +error<a class="anchor" aria-label="anchor" href="#improved-fit-of-the-sforb-pathway-model-with-two-component-error"></a> +</h4> + +</div> +</div> +<div class="section level3"> +<h3 id="session-info">Session info<a class="anchor" aria-label="anchor" href="#session-info"></a> +</h3> +<pre><code>R version 4.2.2 Patched (2022-11-10 r83330) +Platform: x86_64-pc-linux-gnu (64-bit) +Running under: Debian GNU/Linux bookworm/sid + +Matrix products: default +BLAS: /usr/lib/x86_64-linux-gnu/openblas-serial/libblas.so.3 +LAPACK: /usr/lib/x86_64-linux-gnu/openblas-serial/libopenblas-r0.3.21.so + +locale: + [1] LC_CTYPE=de_DE.UTF-8 LC_NUMERIC=C + [3] LC_TIME=de_DE.UTF-8 LC_COLLATE=de_DE.UTF-8 + [5] LC_MONETARY=de_DE.UTF-8 LC_MESSAGES=de_DE.UTF-8 + [7] LC_PAPER=de_DE.UTF-8 LC_NAME=C + [9] LC_ADDRESS=C LC_TELEPHONE=C +[11] LC_MEASUREMENT=de_DE.UTF-8 LC_IDENTIFICATION=C + +attached base packages: +[1] parallel stats graphics grDevices utils datasets methods +[8] base + +other attached packages: +[1] saemix_3.2 npde_3.3 knitr_1.41 mkin_1.2.2 + +loaded via a namespace (and not attached): + [1] deSolve_1.34 zoo_1.8-11 tidyselect_1.2.0 xfun_0.35 + [5] bslib_0.4.2 purrr_1.0.0 lattice_0.20-45 colorspace_2.0-3 + [9] vctrs_0.5.1 generics_0.1.3 htmltools_0.5.4 yaml_2.3.6 +[13] pkgbuild_1.4.0 utf8_1.2.2 rlang_1.0.6 pkgdown_2.0.7 +[17] jquerylib_0.1.4 pillar_1.8.1 glue_1.6.2 DBI_1.1.3 +[21] lifecycle_1.0.3 stringr_1.5.0 munsell_0.5.0 gtable_0.3.1 +[25] ragg_1.2.4 codetools_0.2-18 memoise_2.0.1 evaluate_0.19 +[29] inline_0.3.19 callr_3.7.3 fastmap_1.1.0 ps_1.7.2 +[33] lmtest_0.9-40 fansi_1.0.3 highr_0.9 scales_1.2.1 +[37] cachem_1.0.6 desc_1.4.2 jsonlite_1.8.4 systemfonts_1.0.4 +[41] fs_1.5.2 textshaping_0.3.6 gridExtra_2.3 ggplot2_3.4.0 +[45] digest_0.6.31 stringi_1.7.8 processx_3.8.0 dplyr_1.0.10 +[49] grid_4.2.2 rprojroot_2.0.3 cli_3.5.0 tools_4.2.2 +[53] magrittr_2.0.3 sass_0.4.4 tibble_3.1.8 crayon_1.5.2 +[57] pkgconfig_2.0.3 prettyunits_1.1.1 assertthat_0.2.1 rmarkdown_2.19 +[61] R6_2.5.1 mclust_6.0.0 nlme_3.1-161 compiler_4.2.2 </code></pre> +</div> +<div class="section level3"> +<h3 id="hardware-info">Hardware info<a class="anchor" aria-label="anchor" href="#hardware-info"></a> +</h3> +<pre><code>CPU model: AMD Ryzen 9 7950X 16-Core Processor</code></pre> +<pre><code>MemTotal: 64940452 kB</code></pre> +</div> +</div> + </div> + + <div class="col-md-3 hidden-xs hidden-sm" id="pkgdown-sidebar"> + + <nav id="toc" data-toggle="toc"><h2 data-toc-skip>Contents</h2> + </nav> +</div> + +</div> + + + + <footer><div class="copyright"> + <p></p> +<p>Developed by Johannes Ranke.</p> +</div> + +<div class="pkgdown"> + <p></p> +<p>Site built with <a href="https://pkgdown.r-lib.org/" class="external-link">pkgdown</a> 2.0.7.</p> 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<header><div class="navbar navbar-default navbar-fixed-top" role="navigation"> <div class="container"> @@ -32,7 +34,7 @@ </button> <span class="navbar-brand"> <a class="navbar-link" href="../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.0.3.9000</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.2.2</span> </span> </div> @@ -42,7 +44,7 @@ <a href="../reference/index.html">Functions and data</a> </li> <li class="dropdown"> - <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" data-bs-toggle="dropdown" aria-expanded="false"> Articles <span class="caret"></span> @@ -58,19 +60,28 @@ <a href="../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> </li> <li> - <a href="../articles/web_only/FOCUS_Z.html">Example evaluation of FOCUS Example Dataset Z</a> + <a href="../articles/web_only/dimethenamid_2018.html">Example evaluations of dimethenamid data from 2018 with nonlinear mixed-effects models</a> + </li> + <li> + <a href="../articles/web_only/multistart.html">Short demo of the multistart method</a> </li> <li> <a href="../articles/web_only/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> </li> <li> + <a href="../articles/web_only/FOCUS_Z.html">Example evaluation of FOCUS Example Dataset Z</a> + </li> + <li> <a href="../articles/twa.html">Calculation of time weighted average concentrations with mkin</a> </li> <li> <a href="../articles/web_only/NAFTA_examples.html">Example evaluation of NAFTA SOP Attachment examples</a> </li> <li> - <a href="../articles/web_only/benchmarks.html">Some benchmark timings</a> + <a href="../articles/web_only/benchmarks.html">Benchmark timings for mkin</a> + </li> + <li> + <a href="../articles/web_only/saem_benchmarks.html">Benchmark timings for saem.mmkin</a> </li> </ul> </li> @@ -80,7 +91,7 @@ </ul> <ul class="nav navbar-nav navbar-right"> <li> - <a href="https://github.com/jranke/mkin/"> + <a href="https://github.com/jranke/mkin/" class="external-link"> <span class="fab fa-github fa-lg"></span> </a> @@ -95,15 +106,15 @@ - </header><script src="twa_files/header-attrs-2.6/header-attrs.js"></script><script src="twa_files/accessible-code-block-0.0.1/empty-anchor.js"></script><div class="row"> + </header><script src="twa_files/accessible-code-block-0.0.1/empty-anchor.js"></script><div class="row"> <div class="col-md-9 contents"> <div class="page-header toc-ignore"> <h1 data-toc-skip>Calculation of time weighted average concentrations with mkin</h1> - <h4 class="author">Johannes Ranke</h4> + <h4 data-toc-skip class="author">Johannes Ranke</h4> - <h4 class="date">Last change 18 September 2019 (rebuilt 2021-02-15)</h4> + <h4 data-toc-skip class="date">Last change 18 September 2019 (rebuilt 2022-11-24)</h4> - <small class="dont-index">Source: <a href="https://github.com/jranke/mkin/blob/master/vignettes/twa.rmd"><code>vignettes/twa.rmd</code></a></small> + <small class="dont-index">Source: <a href="https://github.com/jranke/mkin/blob/HEAD/vignettes/twa.rmd" class="external-link"><code>vignettes/twa.rmd</code></a></small> <div class="hidden name"><code>twa.rmd</code></div> </div> @@ -141,10 +152,10 @@ <p><span class="math display">\[f_\textrm{twa} = \frac{1}{t} \left( \frac{1}{k_1} \left( 1 - e^{- k_1 t_b} \right) + \frac{e^{- k_1 t_b}}{k_2} \left( 1 - e^{- k_2 (t - t_b)} \right) \right) \]</span></p> -<p>Note that a method for calculating maximum moving window time weighted average concentrations for a model fitted by ‘mkinfit’ or from parent decline model parameters is included in the <code><a href="../reference/max_twa_parent.html">max_twa_parent()</a></code> function. If the same is needed for metabolites, the function <code><a href="https://pkgdown.jrwb.de/pfm/reference/max_twa.html">pfm::max_twa()</a></code> from the ‘pfm’ package can be used.</p> +<p>Note that a method for calculating maximum moving window time weighted average concentrations for a model fitted by ‘mkinfit’ or from parent decline model parameters is included in the <code><a href="../reference/max_twa_parent.html">max_twa_parent()</a></code> function. If the same is needed for metabolites, the function <code><a href="https://pkgdown.jrwb.de/pfm/reference/max_twa.html" class="external-link">pfm::max_twa()</a></code> from the ‘pfm’ package can be used.</p> <div id="refs" class="references hanging-indent"> <div id="ref-FOCUSkinetics2014"> -<p>FOCUS Work Group on Degradation Kinetics. 2014. <em>Generic Guidance for Estimating Persistence and Degradation Kinetics from Environmental Fate Studies on Pesticides in Eu Registration</em>. 1.1 ed. <a href="http://esdac.jrc.ec.europa.eu/projects/degradation-kinetics">http://esdac.jrc.ec.europa.eu/projects/degradation-kinetics</a>.</p> +<p>FOCUS Work Group on Degradation Kinetics. 2014. <em>Generic Guidance for Estimating Persistence and Degradation Kinetics from Environmental Fate Studies on Pesticides in Eu Registration</em>. 1.1 ed. <a href="http://esdac.jrc.ec.europa.eu/projects/degradation-kinetics" class="external-link">http://esdac.jrc.ec.europa.eu/projects/degradation-kinetics</a>.</p> </div> </div> </div> @@ -158,11 +169,13 @@ <footer><div class="copyright"> - <p>Developed by Johannes Ranke.</p> + <p></p> +<p>Developed by Johannes Ranke.</p> </div> <div class="pkgdown"> - <p>Site built with <a href="https://pkgdown.r-lib.org/">pkgdown</a> 1.6.1.</p> + <p></p> +<p>Site built with <a href="https://pkgdown.r-lib.org/" class="external-link">pkgdown</a> 2.0.6.</p> </div> </footer> @@ -171,5 +184,7 @@ + + </body> </html> diff --git a/docs/dev/articles/web_only/FOCUS_Z.html b/docs/dev/articles/web_only/FOCUS_Z.html index 694b33ca..eec1ba66 100644 --- a/docs/dev/articles/web_only/FOCUS_Z.html +++ b/docs/dev/articles/web_only/FOCUS_Z.html @@ -20,6 +20,8 @@ <![endif]--> </head> <body data-spy="scroll" data-target="#toc"> + + <div class="container template-article"> <header><div class="navbar navbar-default navbar-fixed-top" role="navigation"> <div class="container"> @@ -32,7 +34,7 @@ </button> <span class="navbar-brand"> <a class="navbar-link" href="../../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.0.3.9000</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.2.2</span> </span> </div> @@ -42,7 +44,7 @@ <a href="../../reference/index.html">Functions and data</a> </li> <li class="dropdown"> - <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" data-bs-toggle="dropdown" aria-expanded="false"> Articles <span class="caret"></span> @@ -58,19 +60,28 @@ <a href="../../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> </li> <li> - <a href="../../articles/web_only/FOCUS_Z.html">Example evaluation of FOCUS Example Dataset Z</a> + <a href="../../articles/web_only/dimethenamid_2018.html">Example evaluations of dimethenamid data from 2018 with nonlinear mixed-effects models</a> + </li> + <li> + <a href="../../articles/web_only/multistart.html">Short demo of the multistart method</a> </li> <li> <a href="../../articles/web_only/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> </li> <li> + <a href="../../articles/web_only/FOCUS_Z.html">Example evaluation of FOCUS Example Dataset Z</a> + </li> + <li> <a href="../../articles/twa.html">Calculation of time weighted average concentrations with mkin</a> </li> <li> <a href="../../articles/web_only/NAFTA_examples.html">Example evaluation of NAFTA SOP Attachment examples</a> </li> <li> - <a href="../../articles/web_only/benchmarks.html">Some benchmark timings</a> + <a href="../../articles/web_only/benchmarks.html">Benchmark timings for mkin</a> + </li> + <li> + <a href="../../articles/web_only/saem_benchmarks.html">Benchmark timings for saem.mmkin</a> </li> </ul> </li> @@ -80,7 +91,7 @@ </ul> <ul class="nav navbar-nav navbar-right"> <li> - <a href="https://github.com/jranke/mkin/"> + <a href="https://github.com/jranke/mkin/" class="external-link"> <span class="fab fa-github fa-lg"></span> </a> @@ -95,280 +106,283 @@ - </header><script src="FOCUS_Z_files/header-attrs-2.6/header-attrs.js"></script><script src="FOCUS_Z_files/accessible-code-block-0.0.1/empty-anchor.js"></script><div class="row"> + </header><script src="FOCUS_Z_files/accessible-code-block-0.0.1/empty-anchor.js"></script><div class="row"> <div class="col-md-9 contents"> <div class="page-header toc-ignore"> <h1 data-toc-skip>Example evaluation of FOCUS dataset Z</h1> - <h4 class="author">Johannes Ranke</h4> + <h4 data-toc-skip class="author">Johannes Ranke</h4> - <h4 class="date">Last change 16 January 2018 (rebuilt 2021-02-15)</h4> + <h4 data-toc-skip class="date">Last change 16 January 2018 (rebuilt 2022-11-24)</h4> - <small class="dont-index">Source: <a href="https://github.com/jranke/mkin/blob/master/vignettes/web_only/FOCUS_Z.rmd"><code>vignettes/web_only/FOCUS_Z.rmd</code></a></small> + <small class="dont-index">Source: <a href="https://github.com/jranke/mkin/blob/HEAD/vignettes/web_only/FOCUS_Z.rmd" class="external-link"><code>vignettes/web_only/FOCUS_Z.rmd</code></a></small> <div class="hidden name"><code>FOCUS_Z.rmd</code></div> </div> -<p><a href="http://www.jrwb.de">Wissenschaftlicher Berater, Kronacher Str. 12, 79639 Grenzach-Wyhlen, Germany</a><br><a href="http://chem.uft.uni-bremen.de/ranke">Privatdozent at the University of Bremen</a></p> -<div id="the-data" class="section level1"> -<h1 class="hasAnchor"> -<a href="#the-data" class="anchor"></a>The data</h1> +<p><a href="http://www.jrwb.de" class="external-link">Wissenschaftlicher Berater, Kronacher Str. 12, 79639 Grenzach-Wyhlen, Germany</a><br><a href="http://chem.uft.uni-bremen.de/ranke" class="external-link">Privatdozent at the University of Bremen</a></p> +<div class="section level2"> +<h2 id="the-data">The data<a class="anchor" aria-label="anchor" href="#the-data"></a> +</h2> <p>The following code defines the example dataset from Appendix 7 to the FOCUS kinetics report <span class="citation">(FOCUS Work Group on Degradation Kinetics 2014, 354)</span>.</p> <div class="sourceCode" id="cb1"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="kw"><a href="https://rdrr.io/r/base/library.html">library</a></span><span class="op">(</span><span class="va"><a href="https://pkgdown.jrwb.de/mkin/">mkin</a></span>, quietly <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span> -<span class="va">LOD</span> <span class="op">=</span> <span class="fl">0.5</span> -<span class="va">FOCUS_2006_Z</span> <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/data.frame.html">data.frame</a></span><span class="op">(</span> - t <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html">c</a></span><span class="op">(</span><span class="fl">0</span>, <span class="fl">0.04</span>, <span class="fl">0.125</span>, <span class="fl">0.29</span>, <span class="fl">0.54</span>, <span class="fl">1</span>, <span class="fl">2</span>, <span class="fl">3</span>, <span class="fl">4</span>, <span class="fl">7</span>, <span class="fl">10</span>, <span class="fl">14</span>, <span class="fl">21</span>, - <span class="fl">42</span>, <span class="fl">61</span>, <span class="fl">96</span>, <span class="fl">124</span><span class="op">)</span>, - Z0 <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html">c</a></span><span class="op">(</span><span class="fl">100</span>, <span class="fl">81.7</span>, <span class="fl">70.4</span>, <span class="fl">51.1</span>, <span class="fl">41.2</span>, <span class="fl">6.6</span>, <span class="fl">4.6</span>, <span class="fl">3.9</span>, <span class="fl">4.6</span>, <span class="fl">4.3</span>, <span class="fl">6.8</span>, - <span class="fl">2.9</span>, <span class="fl">3.5</span>, <span class="fl">5.3</span>, <span class="fl">4.4</span>, <span class="fl">1.2</span>, <span class="fl">0.7</span><span class="op">)</span>, - Z1 <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html">c</a></span><span class="op">(</span><span class="fl">0</span>, <span class="fl">18.3</span>, <span class="fl">29.6</span>, <span class="fl">46.3</span>, <span class="fl">55.1</span>, <span class="fl">65.7</span>, <span class="fl">39.1</span>, <span class="fl">36</span>, <span class="fl">15.3</span>, <span class="fl">5.6</span>, <span class="fl">1.1</span>, - <span class="fl">1.6</span>, <span class="fl">0.6</span>, <span class="fl">0.5</span> <span class="op">*</span> <span class="va">LOD</span>, <span class="cn">NA</span>, <span class="cn">NA</span>, <span class="cn">NA</span><span class="op">)</span>, - Z2 <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html">c</a></span><span class="op">(</span><span class="fl">0</span>, <span class="cn">NA</span>, <span class="fl">0.5</span> <span class="op">*</span> <span class="va">LOD</span>, <span class="fl">2.6</span>, <span class="fl">3.8</span>, <span class="fl">15.3</span>, <span class="fl">37.2</span>, <span class="fl">31.7</span>, <span class="fl">35.6</span>, <span class="fl">14.5</span>, - <span class="fl">0.8</span>, <span class="fl">2.1</span>, <span class="fl">1.9</span>, <span class="fl">0.5</span> <span class="op">*</span> <span class="va">LOD</span>, <span class="cn">NA</span>, <span class="cn">NA</span>, <span class="cn">NA</span><span class="op">)</span>, - Z3 <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html">c</a></span><span class="op">(</span><span class="fl">0</span>, <span class="cn">NA</span>, <span class="cn">NA</span>, <span class="cn">NA</span>, <span class="cn">NA</span>, <span class="fl">0.5</span> <span class="op">*</span> <span class="va">LOD</span>, <span class="fl">9.2</span>, <span class="fl">13.1</span>, <span class="fl">22.3</span>, <span class="fl">28.4</span>, <span class="fl">32.5</span>, - <span class="fl">25.2</span>, <span class="fl">17.2</span>, <span class="fl">4.8</span>, <span class="fl">4.5</span>, <span class="fl">2.8</span>, <span class="fl">4.4</span><span class="op">)</span><span class="op">)</span> - -<span class="va">FOCUS_2006_Z_mkin</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkin_wide_to_long.html">mkin_wide_to_long</a></span><span class="op">(</span><span class="va">FOCUS_2006_Z</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="kw"><a href="https://rdrr.io/r/base/library.html" class="external-link">library</a></span><span class="op">(</span><span class="va"><a href="https://pkgdown.jrwb.de/mkin/">mkin</a></span>, quietly <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span> +<span><span class="va">LOD</span> <span class="op">=</span> <span class="fl">0.5</span></span> +<span><span class="va">FOCUS_2006_Z</span> <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/data.frame.html" class="external-link">data.frame</a></span><span class="op">(</span></span> +<span> t <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="fl">0</span>, <span class="fl">0.04</span>, <span class="fl">0.125</span>, <span class="fl">0.29</span>, <span class="fl">0.54</span>, <span class="fl">1</span>, <span class="fl">2</span>, <span class="fl">3</span>, <span class="fl">4</span>, <span class="fl">7</span>, <span class="fl">10</span>, <span class="fl">14</span>, <span class="fl">21</span>,</span> +<span> <span class="fl">42</span>, <span class="fl">61</span>, <span class="fl">96</span>, <span class="fl">124</span><span class="op">)</span>,</span> +<span> Z0 <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="fl">100</span>, <span class="fl">81.7</span>, <span class="fl">70.4</span>, <span class="fl">51.1</span>, <span class="fl">41.2</span>, <span class="fl">6.6</span>, <span class="fl">4.6</span>, <span class="fl">3.9</span>, <span class="fl">4.6</span>, <span class="fl">4.3</span>, <span class="fl">6.8</span>,</span> +<span> <span class="fl">2.9</span>, <span class="fl">3.5</span>, <span class="fl">5.3</span>, <span class="fl">4.4</span>, <span class="fl">1.2</span>, <span class="fl">0.7</span><span class="op">)</span>,</span> +<span> Z1 <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="fl">0</span>, <span class="fl">18.3</span>, <span class="fl">29.6</span>, <span class="fl">46.3</span>, <span class="fl">55.1</span>, <span class="fl">65.7</span>, <span class="fl">39.1</span>, <span class="fl">36</span>, <span class="fl">15.3</span>, <span class="fl">5.6</span>, <span class="fl">1.1</span>,</span> +<span> <span class="fl">1.6</span>, <span class="fl">0.6</span>, <span class="fl">0.5</span> <span class="op">*</span> <span class="va">LOD</span>, <span class="cn">NA</span>, <span class="cn">NA</span>, <span class="cn">NA</span><span class="op">)</span>,</span> +<span> Z2 <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="fl">0</span>, <span class="cn">NA</span>, <span class="fl">0.5</span> <span class="op">*</span> <span class="va">LOD</span>, <span class="fl">2.6</span>, <span class="fl">3.8</span>, <span class="fl">15.3</span>, <span class="fl">37.2</span>, <span class="fl">31.7</span>, <span class="fl">35.6</span>, <span class="fl">14.5</span>,</span> +<span> <span class="fl">0.8</span>, <span class="fl">2.1</span>, <span class="fl">1.9</span>, <span class="fl">0.5</span> <span class="op">*</span> <span class="va">LOD</span>, <span class="cn">NA</span>, <span class="cn">NA</span>, <span class="cn">NA</span><span class="op">)</span>,</span> +<span> Z3 <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="fl">0</span>, <span class="cn">NA</span>, <span class="cn">NA</span>, <span class="cn">NA</span>, <span class="cn">NA</span>, <span class="fl">0.5</span> <span class="op">*</span> <span class="va">LOD</span>, <span class="fl">9.2</span>, <span class="fl">13.1</span>, <span class="fl">22.3</span>, <span class="fl">28.4</span>, <span class="fl">32.5</span>,</span> +<span> <span class="fl">25.2</span>, <span class="fl">17.2</span>, <span class="fl">4.8</span>, <span class="fl">4.5</span>, <span class="fl">2.8</span>, <span class="fl">4.4</span><span class="op">)</span><span class="op">)</span></span> +<span></span> +<span><span class="va">FOCUS_2006_Z_mkin</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkin_wide_to_long.html">mkin_wide_to_long</a></span><span class="op">(</span><span class="va">FOCUS_2006_Z</span><span class="op">)</span></span></code></pre></div> </div> -<div id="parent-and-one-metabolite" class="section level1"> -<h1 class="hasAnchor"> -<a href="#parent-and-one-metabolite" class="anchor"></a>Parent and one metabolite</h1> +<div class="section level2"> +<h2 id="parent-and-one-metabolite">Parent and one metabolite<a class="anchor" aria-label="anchor" href="#parent-and-one-metabolite"></a> +</h2> <p>The next step is to set up the models used for the kinetic analysis. As the simultaneous fit of parent and the first metabolite is usually straightforward, Step 1 (SFO for parent only) is skipped here. We start with the model 2a, with formation and decline of metabolite Z1 and the pathway from parent directly to sink included (default in mkin).</p> <div class="sourceCode" id="cb2"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">Z.2a</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span>Z0 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z1"</span><span class="op">)</span>, - Z1 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span><span class="op">)</span></code></pre></div> -<pre><code>## Temporary DLL for differentials generated and loaded</code></pre> +<code class="sourceCode R"><span><span class="va">Z.2a</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span>Z0 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z1"</span><span class="op">)</span>,</span> +<span> Z1 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Temporary DLL for differentials generated and loaded</span></span></code></pre> <div class="sourceCode" id="cb4"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">m.Z.2a</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">Z.2a</span>, <span class="va">FOCUS_2006_Z_mkin</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></code></pre></div> -<pre><code>## Warning in mkinfit(Z.2a, FOCUS_2006_Z_mkin, quiet = TRUE): Observations with -## value of zero were removed from the data</code></pre> +<code class="sourceCode R"><span><span class="va">m.Z.2a</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">Z.2a</span>, <span class="va">FOCUS_2006_Z_mkin</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Warning in mkinfit(Z.2a, FOCUS_2006_Z_mkin, quiet = TRUE): Observations with</span></span> +<span><span class="co">## value of zero were removed from the data</span></span></code></pre> <div class="sourceCode" id="cb6"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="../../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">m.Z.2a</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">m.Z.2a</span><span class="op">)</span></span></code></pre></div> <p><img src="FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_1-1.png" width="700"></p> <div class="sourceCode" id="cb7"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/summary-methods.html">summary</a></span><span class="op">(</span><span class="va">m.Z.2a</span>, data <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span><span class="op">$</span><span class="va">bpar</span></code></pre></div> -<pre><code>## Estimate se_notrans t value Pr(>t) Lower Upper -## Z0_0 97.01488 3.301084 29.3888 3.2971e-21 91.66556 102.3642 -## k_Z0 2.23601 0.207078 10.7979 3.3309e-11 1.95303 2.5600 -## k_Z1 0.48212 0.063265 7.6207 2.8154e-08 0.40341 0.5762 -## f_Z0_to_Z1 1.00000 0.094764 10.5525 5.3560e-11 0.00000 1.0000 -## sigma 4.80411 0.635638 7.5579 3.2592e-08 3.52677 6.0815</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/summary-methods.html" class="external-link">summary</a></span><span class="op">(</span><span class="va">m.Z.2a</span>, data <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span><span class="op">$</span><span class="va">bpar</span></span></code></pre></div> +<pre><code><span><span class="co">## Estimate se_notrans t value Pr(>t) Lower Upper</span></span> +<span><span class="co">## Z0_0 97.01488 3.301084 29.3888 3.2971e-21 91.66556 102.3642</span></span> +<span><span class="co">## k_Z0 2.23601 0.207078 10.7979 3.3309e-11 1.95303 2.5600</span></span> +<span><span class="co">## k_Z1 0.48212 0.063265 7.6207 2.8154e-08 0.40341 0.5762</span></span> +<span><span class="co">## f_Z0_to_Z1 1.00000 0.094764 10.5525 5.3560e-11 0.00000 1.0000</span></span> +<span><span class="co">## sigma 4.80411 0.635638 7.5579 3.2592e-08 3.52677 6.0815</span></span></code></pre> <p>As obvious from the parameter summary (the component of the summary), the kinetic rate constant from parent compound Z to sink is very small and the t-test for this parameter suggests that it is not significantly different from zero. This suggests, in agreement with the analysis in the FOCUS kinetics report, to simplify the model by removing the pathway to sink.</p> <p>A similar result can be obtained when formation fractions are used in the model formulation:</p> <div class="sourceCode" id="cb9"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">Z.2a.ff</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span>Z0 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z1"</span><span class="op">)</span>, - Z1 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>, - use_of_ff <span class="op">=</span> <span class="st">"max"</span><span class="op">)</span></code></pre></div> -<pre><code>## Temporary DLL for differentials generated and loaded</code></pre> +<code class="sourceCode R"><span><span class="va">Z.2a.ff</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span>Z0 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z1"</span><span class="op">)</span>,</span> +<span> Z1 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>,</span> +<span> use_of_ff <span class="op">=</span> <span class="st">"max"</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Temporary DLL for differentials generated and loaded</span></span></code></pre> <div class="sourceCode" id="cb11"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">m.Z.2a.ff</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">Z.2a.ff</span>, <span class="va">FOCUS_2006_Z_mkin</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></code></pre></div> -<pre><code>## Warning in mkinfit(Z.2a.ff, FOCUS_2006_Z_mkin, quiet = TRUE): Observations with -## value of zero were removed from the data</code></pre> +<code class="sourceCode R"><span><span class="va">m.Z.2a.ff</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">Z.2a.ff</span>, <span class="va">FOCUS_2006_Z_mkin</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Warning in mkinfit(Z.2a.ff, FOCUS_2006_Z_mkin, quiet = TRUE): Observations with</span></span> +<span><span class="co">## value of zero were removed from the data</span></span></code></pre> <div class="sourceCode" id="cb13"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="../../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">m.Z.2a.ff</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">m.Z.2a.ff</span><span class="op">)</span></span></code></pre></div> <p><img src="FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_2-1.png" width="700"></p> <div class="sourceCode" id="cb14"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/summary-methods.html">summary</a></span><span class="op">(</span><span class="va">m.Z.2a.ff</span>, data <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span><span class="op">$</span><span class="va">bpar</span></code></pre></div> -<pre><code>## Estimate se_notrans t value Pr(>t) Lower Upper -## Z0_0 97.01488 3.301084 29.3888 3.2971e-21 91.66556 102.3642 -## k_Z0 2.23601 0.207078 10.7979 3.3309e-11 1.95303 2.5600 -## k_Z1 0.48212 0.063265 7.6207 2.8154e-08 0.40341 0.5762 -## f_Z0_to_Z1 1.00000 0.094764 10.5525 5.3560e-11 0.00000 1.0000 -## sigma 4.80411 0.635638 7.5579 3.2592e-08 3.52677 6.0815</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/summary-methods.html" class="external-link">summary</a></span><span class="op">(</span><span class="va">m.Z.2a.ff</span>, data <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span><span class="op">$</span><span class="va">bpar</span></span></code></pre></div> +<pre><code><span><span class="co">## Estimate se_notrans t value Pr(>t) Lower Upper</span></span> +<span><span class="co">## Z0_0 97.01488 3.301084 29.3888 3.2971e-21 91.66556 102.3642</span></span> +<span><span class="co">## k_Z0 2.23601 0.207078 10.7979 3.3309e-11 1.95303 2.5600</span></span> +<span><span class="co">## k_Z1 0.48212 0.063265 7.6207 2.8154e-08 0.40341 0.5762</span></span> +<span><span class="co">## f_Z0_to_Z1 1.00000 0.094764 10.5525 5.3560e-11 0.00000 1.0000</span></span> +<span><span class="co">## sigma 4.80411 0.635638 7.5579 3.2592e-08 3.52677 6.0815</span></span></code></pre> <p>Here, the ilr transformed formation fraction fitted in the model takes a very large value, and the backtransformed formation fraction from parent Z to Z1 is practically unity. Here, the covariance matrix used for the calculation of confidence intervals is not returned as the model is overparameterised.</p> <p>A simplified model is obtained by removing the pathway to the sink. </p> <p>In the following, we use the parameterisation with formation fractions in order to be able to compare with the results in the FOCUS guidance, and as it makes it easier to use parameters obtained in a previous fit when adding a further metabolite.</p> <div class="sourceCode" id="cb16"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">Z.3</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span>Z0 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z1"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>, - Z1 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>, use_of_ff <span class="op">=</span> <span class="st">"max"</span><span class="op">)</span></code></pre></div> -<pre><code>## Temporary DLL for differentials generated and loaded</code></pre> +<code class="sourceCode R"><span><span class="va">Z.3</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span>Z0 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z1"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>,</span> +<span> Z1 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>, use_of_ff <span class="op">=</span> <span class="st">"max"</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Temporary DLL for differentials generated and loaded</span></span></code></pre> <div class="sourceCode" id="cb18"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">m.Z.3</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">Z.3</span>, <span class="va">FOCUS_2006_Z_mkin</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></code></pre></div> -<pre><code>## Warning in mkinfit(Z.3, FOCUS_2006_Z_mkin, quiet = TRUE): Observations with -## value of zero were removed from the data</code></pre> +<code class="sourceCode R"><span><span class="va">m.Z.3</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">Z.3</span>, <span class="va">FOCUS_2006_Z_mkin</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Warning in mkinfit(Z.3, FOCUS_2006_Z_mkin, quiet = TRUE): Observations with</span></span> +<span><span class="co">## value of zero were removed from the data</span></span></code></pre> <div class="sourceCode" id="cb20"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="../../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">m.Z.3</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">m.Z.3</span><span class="op">)</span></span></code></pre></div> <p><img src="FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_3-1.png" width="700"></p> <div class="sourceCode" id="cb21"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/summary-methods.html">summary</a></span><span class="op">(</span><span class="va">m.Z.3</span>, data <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span><span class="op">$</span><span class="va">bpar</span></code></pre></div> -<pre><code>## Estimate se_notrans t value Pr(>t) Lower Upper -## Z0_0 97.01488 2.597342 37.352 2.0106e-24 91.67597 102.3538 -## k_Z0 2.23601 0.146904 15.221 9.1477e-15 1.95354 2.5593 -## k_Z1 0.48212 0.041727 11.554 4.8268e-12 0.40355 0.5760 -## sigma 4.80411 0.620208 7.746 1.6110e-08 3.52925 6.0790</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/summary-methods.html" class="external-link">summary</a></span><span class="op">(</span><span class="va">m.Z.3</span>, data <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span><span class="op">$</span><span class="va">bpar</span></span></code></pre></div> +<pre><code><span><span class="co">## Estimate se_notrans t value Pr(>t) Lower Upper</span></span> +<span><span class="co">## Z0_0 97.01488 2.597342 37.352 2.0106e-24 91.67597 102.3538</span></span> +<span><span class="co">## k_Z0 2.23601 0.146904 15.221 9.1477e-15 1.95354 2.5593</span></span> +<span><span class="co">## k_Z1 0.48212 0.041727 11.554 4.8268e-12 0.40355 0.5760</span></span> +<span><span class="co">## sigma 4.80411 0.620208 7.746 1.6110e-08 3.52925 6.0790</span></span></code></pre> <p>As there is only one transformation product for Z0 and no pathway to sink, the formation fraction is internally fixed to unity.</p> </div> -<div id="metabolites-z2-and-z3" class="section level1"> -<h1 class="hasAnchor"> -<a href="#metabolites-z2-and-z3" class="anchor"></a>Metabolites Z2 and Z3</h1> +<div class="section level2"> +<h2 id="metabolites-z2-and-z3">Metabolites Z2 and Z3<a class="anchor" aria-label="anchor" href="#metabolites-z2-and-z3"></a> +</h2> <p>As suggested in the FOCUS report, the pathway to sink was removed for metabolite Z1 as well in the next step. While this step appears questionable on the basis of the above results, it is followed here for the purpose of comparison. Also, in the FOCUS report, it is assumed that there is additional empirical evidence that Z1 quickly and exclusively hydrolyses to Z2.</p> <div class="sourceCode" id="cb23"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">Z.5</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span>Z0 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z1"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>, - Z1 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z2"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>, - Z2 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>, use_of_ff <span class="op">=</span> <span class="st">"max"</span><span class="op">)</span></code></pre></div> -<pre><code>## Temporary DLL for differentials generated and loaded</code></pre> +<code class="sourceCode R"><span><span class="va">Z.5</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span>Z0 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z1"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>,</span> +<span> Z1 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z2"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>,</span> +<span> Z2 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>, use_of_ff <span class="op">=</span> <span class="st">"max"</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Temporary DLL for differentials generated and loaded</span></span></code></pre> <div class="sourceCode" id="cb25"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">m.Z.5</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">Z.5</span>, <span class="va">FOCUS_2006_Z_mkin</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></code></pre></div> -<pre><code>## Warning in mkinfit(Z.5, FOCUS_2006_Z_mkin, quiet = TRUE): Observations with -## value of zero were removed from the data</code></pre> +<code class="sourceCode R"><span><span class="va">m.Z.5</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">Z.5</span>, <span class="va">FOCUS_2006_Z_mkin</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Warning in mkinfit(Z.5, FOCUS_2006_Z_mkin, quiet = TRUE): Observations with</span></span> +<span><span class="co">## value of zero were removed from the data</span></span></code></pre> <div class="sourceCode" id="cb27"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="../../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">m.Z.5</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">m.Z.5</span><span class="op">)</span></span></code></pre></div> <p><img src="FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_5-1.png" width="700"></p> <p>Finally, metabolite Z3 is added to the model. We use the optimised differential equation parameter values from the previous fit in order to accelerate the optimization.</p> <div class="sourceCode" id="cb28"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">Z.FOCUS</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span>Z0 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z1"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>, - Z1 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z2"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>, - Z2 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z3"</span><span class="op">)</span>, - Z3 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>, - use_of_ff <span class="op">=</span> <span class="st">"max"</span><span class="op">)</span></code></pre></div> -<pre><code>## Temporary DLL for differentials generated and loaded</code></pre> +<code class="sourceCode R"><span><span class="va">Z.FOCUS</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span>Z0 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z1"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>,</span> +<span> Z1 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z2"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>,</span> +<span> Z2 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z3"</span><span class="op">)</span>,</span> +<span> Z3 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span>,</span> +<span> use_of_ff <span class="op">=</span> <span class="st">"max"</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Temporary DLL for differentials generated and loaded</span></span></code></pre> <div class="sourceCode" id="cb30"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">m.Z.FOCUS</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">Z.FOCUS</span>, <span class="va">FOCUS_2006_Z_mkin</span>, - parms.ini <span class="op">=</span> <span class="va">m.Z.5</span><span class="op">$</span><span class="va">bparms.ode</span>, - quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></code></pre></div> -<pre><code>## Warning in mkinfit(Z.FOCUS, FOCUS_2006_Z_mkin, parms.ini = m.Z.5$bparms.ode, : -## Observations with value of zero were removed from the data</code></pre> -<pre><code>## Warning in mkinfit(Z.FOCUS, FOCUS_2006_Z_mkin, parms.ini = m.Z.5$bparms.ode, : Optimisation did not converge: -## false convergence (8)</code></pre> +<code class="sourceCode R"><span><span class="va">m.Z.FOCUS</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">Z.FOCUS</span>, <span class="va">FOCUS_2006_Z_mkin</span>,</span> +<span> parms.ini <span class="op">=</span> <span class="va">m.Z.5</span><span class="op">$</span><span class="va">bparms.ode</span>,</span> +<span> quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Warning in mkinfit(Z.FOCUS, FOCUS_2006_Z_mkin, parms.ini = m.Z.5$bparms.ode, :</span></span> +<span><span class="co">## Observations with value of zero were removed from the data</span></span></code></pre> +<pre><code><span><span class="co">## Warning in mkinfit(Z.FOCUS, FOCUS_2006_Z_mkin, parms.ini = m.Z.5$bparms.ode, : Optimisation did not converge:</span></span> +<span><span class="co">## false convergence (8)</span></span></code></pre> <div class="sourceCode" id="cb33"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="../../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">m.Z.FOCUS</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">m.Z.FOCUS</span><span class="op">)</span></span></code></pre></div> <p><img src="FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_6-1.png" width="700"></p> <div class="sourceCode" id="cb34"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/summary-methods.html">summary</a></span><span class="op">(</span><span class="va">m.Z.FOCUS</span>, data <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span><span class="op">$</span><span class="va">bpar</span></code></pre></div> -<pre><code>## Estimate se_notrans t value Pr(>t) Lower Upper -## Z0_0 96.838822 1.994274 48.5584 4.0280e-42 92.826981 100.850664 -## k_Z0 2.215393 0.118458 18.7019 1.0413e-23 1.989456 2.466989 -## k_Z1 0.478305 0.028258 16.9266 6.2418e-22 0.424708 0.538666 -## k_Z2 0.451627 0.042139 10.7176 1.6314e-14 0.374339 0.544872 -## k_Z3 0.058692 0.015245 3.8499 1.7803e-04 0.034808 0.098965 -## f_Z2_to_Z3 0.471502 0.058351 8.0805 9.6608e-11 0.357769 0.588274 -## sigma 3.984431 0.383402 10.3923 4.5575e-14 3.213126 4.755736</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/summary-methods.html" class="external-link">summary</a></span><span class="op">(</span><span class="va">m.Z.FOCUS</span>, data <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span><span class="op">$</span><span class="va">bpar</span></span></code></pre></div> +<pre><code><span><span class="co">## Estimate se_notrans t value Pr(>t) Lower Upper</span></span> +<span><span class="co">## Z0_0 96.838822 1.994274 48.5584 4.0280e-42 92.826981 100.850664</span></span> +<span><span class="co">## k_Z0 2.215393 0.118458 18.7019 1.0413e-23 1.989456 2.466989</span></span> +<span><span class="co">## k_Z1 0.478305 0.028258 16.9266 6.2418e-22 0.424708 0.538666</span></span> +<span><span class="co">## k_Z2 0.451627 0.042139 10.7176 1.6314e-14 0.374339 0.544872</span></span> +<span><span class="co">## k_Z3 0.058692 0.015245 3.8499 1.7803e-04 0.034808 0.098965</span></span> +<span><span class="co">## f_Z2_to_Z3 0.471502 0.058351 8.0805 9.6608e-11 0.357769 0.588274</span></span> +<span><span class="co">## sigma 3.984431 0.383402 10.3923 4.5575e-14 3.213126 4.755736</span></span></code></pre> <div class="sourceCode" id="cb36"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="../../reference/endpoints.html">endpoints</a></span><span class="op">(</span><span class="va">m.Z.FOCUS</span><span class="op">)</span></code></pre></div> -<pre><code>## $ff -## Z2_Z3 Z2_sink -## 0.4715 0.5285 -## -## $distimes -## DT50 DT90 -## Z0 0.31288 1.0394 -## Z1 1.44917 4.8141 -## Z2 1.53478 5.0984 -## Z3 11.80986 39.2315</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/endpoints.html">endpoints</a></span><span class="op">(</span><span class="va">m.Z.FOCUS</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## $ff</span></span> +<span><span class="co">## Z2_Z3 Z2_sink </span></span> +<span><span class="co">## 0.4715 0.5285 </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $distimes</span></span> +<span><span class="co">## DT50 DT90</span></span> +<span><span class="co">## Z0 0.31288 1.0394</span></span> +<span><span class="co">## Z1 1.44917 4.8141</span></span> +<span><span class="co">## Z2 1.53478 5.0984</span></span> +<span><span class="co">## Z3 11.80986 39.2315</span></span></code></pre> <p>This fit corresponds to the final result chosen in Appendix 7 of the FOCUS report. Confidence intervals returned by mkin are based on internally transformed parameters, however.</p> </div> -<div id="using-the-sforb-model" class="section level1"> -<h1 class="hasAnchor"> -<a href="#using-the-sforb-model" class="anchor"></a>Using the SFORB model</h1> +<div class="section level2"> +<h2 id="using-the-sforb-model">Using the SFORB model<a class="anchor" aria-label="anchor" href="#using-the-sforb-model"></a> +</h2> <p>As the FOCUS report states, there is a certain tailing of the time course of metabolite Z3. Also, the time course of the parent compound is not fitted very well using the SFO model, as residues at a certain low level remain.</p> <p>Therefore, an additional model is offered here, using the single first-order reversible binding (SFORB) model for metabolite Z3. As expected, the <span class="math inline">\(\chi^2\)</span> error level is lower for metabolite Z3 using this model and the graphical fit for Z3 is improved. However, the covariance matrix is not returned.</p> <div class="sourceCode" id="cb38"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">Z.mkin.1</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span>Z0 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z1"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>, - Z1 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z2"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>, - Z2 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z3"</span><span class="op">)</span>, - Z3 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFORB"</span><span class="op">)</span><span class="op">)</span></code></pre></div> -<pre><code>## Temporary DLL for differentials generated and loaded</code></pre> +<code class="sourceCode R"><span><span class="va">Z.mkin.1</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span>Z0 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z1"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>,</span> +<span> Z1 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z2"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>,</span> +<span> Z2 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z3"</span><span class="op">)</span>,</span> +<span> Z3 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFORB"</span><span class="op">)</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Temporary DLL for differentials generated and loaded</span></span></code></pre> <div class="sourceCode" id="cb40"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">m.Z.mkin.1</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">Z.mkin.1</span>, <span class="va">FOCUS_2006_Z_mkin</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></code></pre></div> -<pre><code>## Warning in mkinfit(Z.mkin.1, FOCUS_2006_Z_mkin, quiet = TRUE): Observations with -## value of zero were removed from the data</code></pre> +<code class="sourceCode R"><span><span class="va">m.Z.mkin.1</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">Z.mkin.1</span>, <span class="va">FOCUS_2006_Z_mkin</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Warning in mkinfit(Z.mkin.1, FOCUS_2006_Z_mkin, quiet = TRUE): Observations with</span></span> +<span><span class="co">## value of zero were removed from the data</span></span></code></pre> <div class="sourceCode" id="cb42"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="../../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">m.Z.mkin.1</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">m.Z.mkin.1</span><span class="op">)</span></span></code></pre></div> <p><img src="FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_7-1.png" width="700"></p> <div class="sourceCode" id="cb43"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/summary-methods.html">summary</a></span><span class="op">(</span><span class="va">m.Z.mkin.1</span>, data <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span><span class="op">$</span><span class="va">cov.unscaled</span></code></pre></div> -<pre><code>## NULL</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/summary-methods.html" class="external-link">summary</a></span><span class="op">(</span><span class="va">m.Z.mkin.1</span>, data <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span><span class="op">$</span><span class="va">cov.unscaled</span></span></code></pre></div> +<pre><code><span><span class="co">## NULL</span></span></code></pre> <p>Therefore, a further stepwise model building is performed starting from the stage of parent and two metabolites, starting from the assumption that the model fit for the parent compound can be improved by using the SFORB model.</p> <div class="sourceCode" id="cb45"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">Z.mkin.3</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span>Z0 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFORB"</span>, <span class="st">"Z1"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>, - Z1 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z2"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>, - Z2 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span><span class="op">)</span></code></pre></div> -<pre><code>## Temporary DLL for differentials generated and loaded</code></pre> +<code class="sourceCode R"><span><span class="va">Z.mkin.3</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span>Z0 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFORB"</span>, <span class="st">"Z1"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>,</span> +<span> Z1 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z2"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>,</span> +<span> Z2 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Temporary DLL for differentials generated and loaded</span></span></code></pre> <div class="sourceCode" id="cb47"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">m.Z.mkin.3</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">Z.mkin.3</span>, <span class="va">FOCUS_2006_Z_mkin</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></code></pre></div> -<pre><code>## Warning in mkinfit(Z.mkin.3, FOCUS_2006_Z_mkin, quiet = TRUE): Observations with -## value of zero were removed from the data</code></pre> +<code class="sourceCode R"><span><span class="va">m.Z.mkin.3</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">Z.mkin.3</span>, <span class="va">FOCUS_2006_Z_mkin</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Warning in mkinfit(Z.mkin.3, FOCUS_2006_Z_mkin, quiet = TRUE): Observations with</span></span> +<span><span class="co">## value of zero were removed from the data</span></span></code></pre> <div class="sourceCode" id="cb49"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="../../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">m.Z.mkin.3</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">m.Z.mkin.3</span><span class="op">)</span></span></code></pre></div> <p><img src="FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_9-1.png" width="700"></p> <p>This results in a much better representation of the behaviour of the parent compound Z0.</p> <p>Finally, Z3 is added as well. These models appear overparameterised (no covariance matrix returned) if the sink for Z1 is left in the models.</p> <div class="sourceCode" id="cb50"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">Z.mkin.4</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span>Z0 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFORB"</span>, <span class="st">"Z1"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>, - Z1 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z2"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>, - Z2 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z3"</span><span class="op">)</span>, - Z3 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span><span class="op">)</span></code></pre></div> -<pre><code>## Temporary DLL for differentials generated and loaded</code></pre> +<code class="sourceCode R"><span><span class="va">Z.mkin.4</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span>Z0 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFORB"</span>, <span class="st">"Z1"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>,</span> +<span> Z1 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z2"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>,</span> +<span> Z2 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z3"</span><span class="op">)</span>,</span> +<span> Z3 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span><span class="op">)</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Temporary DLL for differentials generated and loaded</span></span></code></pre> <div class="sourceCode" id="cb52"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">m.Z.mkin.4</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">Z.mkin.4</span>, <span class="va">FOCUS_2006_Z_mkin</span>, - parms.ini <span class="op">=</span> <span class="va">m.Z.mkin.3</span><span class="op">$</span><span class="va">bparms.ode</span>, - quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></code></pre></div> -<pre><code>## Warning in mkinfit(Z.mkin.4, FOCUS_2006_Z_mkin, parms.ini = m.Z.mkin. -## 3$bparms.ode, : Observations with value of zero were removed from the data</code></pre> +<code class="sourceCode R"><span><span class="va">m.Z.mkin.4</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">Z.mkin.4</span>, <span class="va">FOCUS_2006_Z_mkin</span>,</span> +<span> parms.ini <span class="op">=</span> <span class="va">m.Z.mkin.3</span><span class="op">$</span><span class="va">bparms.ode</span>,</span> +<span> quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Warning in mkinfit(Z.mkin.4, FOCUS_2006_Z_mkin, parms.ini =</span></span> +<span><span class="co">## m.Z.mkin.3$bparms.ode, : Observations with value of zero were removed from the</span></span> +<span><span class="co">## data</span></span></code></pre> <div class="sourceCode" id="cb54"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="../../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">m.Z.mkin.4</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">m.Z.mkin.4</span><span class="op">)</span></span></code></pre></div> <p><img src="FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_10-1.png" width="700"></p> <p>The error level of the fit, but especially of metabolite Z3, can be improved if the SFORB model is chosen for this metabolite, as this model is capable of representing the tailing of the metabolite decline phase.</p> <div class="sourceCode" id="cb55"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">Z.mkin.5</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span>Z0 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFORB"</span>, <span class="st">"Z1"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>, - Z1 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z2"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>, - Z2 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z3"</span><span class="op">)</span>, - Z3 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFORB"</span><span class="op">)</span><span class="op">)</span></code></pre></div> -<pre><code>## Temporary DLL for differentials generated and loaded</code></pre> +<code class="sourceCode R"><span><span class="va">Z.mkin.5</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span>Z0 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFORB"</span>, <span class="st">"Z1"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>,</span> +<span> Z1 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z2"</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>,</span> +<span> Z2 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFO"</span>, <span class="st">"Z3"</span><span class="op">)</span>,</span> +<span> Z3 <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinsub</a></span><span class="op">(</span><span class="st">"SFORB"</span><span class="op">)</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Temporary DLL for differentials generated and loaded</span></span></code></pre> <div class="sourceCode" id="cb57"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">m.Z.mkin.5</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">Z.mkin.5</span>, <span class="va">FOCUS_2006_Z_mkin</span>, - parms.ini <span class="op">=</span> <span class="va">m.Z.mkin.4</span><span class="op">$</span><span class="va">bparms.ode</span><span class="op">[</span><span class="fl">1</span><span class="op">:</span><span class="fl">4</span><span class="op">]</span>, - quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></code></pre></div> -<pre><code>## Warning in mkinfit(Z.mkin.5, FOCUS_2006_Z_mkin, parms.ini = m.Z.mkin. -## 4$bparms.ode[1:4], : Observations with value of zero were removed from the data</code></pre> +<code class="sourceCode R"><span><span class="va">m.Z.mkin.5</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">Z.mkin.5</span>, <span class="va">FOCUS_2006_Z_mkin</span>,</span> +<span> parms.ini <span class="op">=</span> <span class="va">m.Z.mkin.4</span><span class="op">$</span><span class="va">bparms.ode</span><span class="op">[</span><span class="fl">1</span><span class="op">:</span><span class="fl">4</span><span class="op">]</span>,</span> +<span> quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Warning in mkinfit(Z.mkin.5, FOCUS_2006_Z_mkin, parms.ini =</span></span> +<span><span class="co">## m.Z.mkin.4$bparms.ode[1:4], : Observations with value of zero were removed from</span></span> +<span><span class="co">## the data</span></span></code></pre> <div class="sourceCode" id="cb59"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="../../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">m.Z.mkin.5</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">m.Z.mkin.5</span><span class="op">)</span></span></code></pre></div> <p><img src="FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_11-1.png" width="700"></p> <p>The summary view of the backtransformed parameters shows that we get no confidence intervals due to overparameterisation. As the optimized is excessively small, it seems reasonable to fix it to zero.</p> <div class="sourceCode" id="cb60"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">m.Z.mkin.5a</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">Z.mkin.5</span>, <span class="va">FOCUS_2006_Z_mkin</span>, - parms.ini <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html">c</a></span><span class="op">(</span><span class="va">m.Z.mkin.5</span><span class="op">$</span><span class="va">bparms.ode</span><span class="op">[</span><span class="fl">1</span><span class="op">:</span><span class="fl">7</span><span class="op">]</span>, - k_Z3_bound_free <span class="op">=</span> <span class="fl">0</span><span class="op">)</span>, - fixed_parms <span class="op">=</span> <span class="st">"k_Z3_bound_free"</span>, - quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></code></pre></div> -<pre><code>## Warning in mkinfit(Z.mkin.5, FOCUS_2006_Z_mkin, parms.ini = c(m.Z.mkin. -## 5$bparms.ode[1:7], : Observations with value of zero were removed from the data</code></pre> +<code class="sourceCode R"><span><span class="va">m.Z.mkin.5a</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">Z.mkin.5</span>, <span class="va">FOCUS_2006_Z_mkin</span>,</span> +<span> parms.ini <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span><span class="va">m.Z.mkin.5</span><span class="op">$</span><span class="va">bparms.ode</span><span class="op">[</span><span class="fl">1</span><span class="op">:</span><span class="fl">7</span><span class="op">]</span>,</span> +<span> k_Z3_bound_free <span class="op">=</span> <span class="fl">0</span><span class="op">)</span>,</span> +<span> fixed_parms <span class="op">=</span> <span class="st">"k_Z3_bound_free"</span>,</span> +<span> quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Warning in mkinfit(Z.mkin.5, FOCUS_2006_Z_mkin, parms.ini =</span></span> +<span><span class="co">## c(m.Z.mkin.5$bparms.ode[1:7], : Observations with value of zero were removed</span></span> +<span><span class="co">## from the data</span></span></code></pre> <div class="sourceCode" id="cb62"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="../../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">m.Z.mkin.5a</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/plot.mkinfit.html">plot_sep</a></span><span class="op">(</span><span class="va">m.Z.mkin.5a</span><span class="op">)</span></span></code></pre></div> <p><img src="FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_11a-1.png" width="700"></p> <p>As expected, the residual plots for Z0 and Z3 are more random than in the case of the all SFO model for which they were shown above. In conclusion, the model is proposed as the best-fit model for the dataset from Appendix 7 of the FOCUS report.</p> <p>A graphical representation of the confidence intervals can finally be obtained.</p> <div class="sourceCode" id="cb63"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="../../reference/mkinparplot.html">mkinparplot</a></span><span class="op">(</span><span class="va">m.Z.mkin.5a</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/mkinparplot.html">mkinparplot</a></span><span class="op">(</span><span class="va">m.Z.mkin.5a</span><span class="op">)</span></span></code></pre></div> <p><img src="FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_11b-1.png" width="700"></p> <p>The endpoints obtained with this model are</p> <div class="sourceCode" id="cb64"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="../../reference/endpoints.html">endpoints</a></span><span class="op">(</span><span class="va">m.Z.mkin.5a</span><span class="op">)</span></code></pre></div> -<pre><code>## $ff -## Z0_free Z2_Z3 Z2_sink Z3_free -## 1.00000 0.53656 0.46344 1.00000 -## -## $SFORB -## Z0_b1 Z0_b2 Z3_b1 Z3_b2 -## 2.4471322 0.0075125 0.0800069 0.0000000 -## -## $distimes -## DT50 DT90 DT50back DT50_Z0_b1 DT50_Z0_b2 DT50_Z3_b1 DT50_Z3_b2 -## Z0 0.3043 1.1848 0.35666 0.28325 92.266 NA NA -## Z1 1.5148 5.0320 NA NA NA NA NA -## Z2 1.6414 5.4526 NA NA NA NA NA -## Z3 NA NA NA NA NA 8.6636 Inf</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="../../reference/endpoints.html">endpoints</a></span><span class="op">(</span><span class="va">m.Z.mkin.5a</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## $ff</span></span> +<span><span class="co">## Z0_free Z2_Z3 Z2_sink Z3_free </span></span> +<span><span class="co">## 1.00000 0.53656 0.46344 1.00000 </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $SFORB</span></span> +<span><span class="co">## Z0_b1 Z0_b2 Z0_g Z3_b1 Z3_b2 Z3_g </span></span> +<span><span class="co">## 2.4471322 0.0075125 0.9519862 0.0800069 0.0000000 0.9347820 </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $distimes</span></span> +<span><span class="co">## DT50 DT90 DT50back DT50_Z0_b1 DT50_Z0_b2 DT50_Z3_b1 DT50_Z3_b2</span></span> +<span><span class="co">## Z0 0.3043 1.1848 0.35666 0.28325 92.266 NA NA</span></span> +<span><span class="co">## Z1 1.5148 5.0320 NA NA NA NA NA</span></span> +<span><span class="co">## Z2 1.6414 5.4526 NA NA NA NA NA</span></span> +<span><span class="co">## Z3 NA NA NA NA NA 8.6636 Inf</span></span></code></pre> <p>It is clear the degradation rate of Z3 towards the end of the experiment is very low as DT50_Z3_b2 (the second Eigenvalue of the system of two differential equations representing the SFORB system for Z3, corresponding to the slower rate constant of the DFOP model) is reported to be infinity. However, this appears to be a feature of the data.</p> </div> -<div id="references" class="section level1"> -<h1 class="hasAnchor"> -<a href="#references" class="anchor"></a>References</h1> +<div class="section level2"> +<h2 id="references">References<a class="anchor" aria-label="anchor" href="#references"></a> +</h2> <!-- vim: set foldmethod=syntax: --> <div id="refs" class="references hanging-indent"> <div id="ref-FOCUSkinetics2014"> -<p>FOCUS Work Group on Degradation Kinetics. 2014. <em>Generic Guidance for Estimating Persistence and Degradation Kinetics from Environmental Fate Studies on Pesticides in Eu Registration</em>. 1.1 ed. <a href="http://esdac.jrc.ec.europa.eu/projects/degradation-kinetics">http://esdac.jrc.ec.europa.eu/projects/degradation-kinetics</a>.</p> +<p>FOCUS Work Group on Degradation Kinetics. 2014. <em>Generic Guidance for Estimating Persistence and Degradation Kinetics from Environmental Fate Studies on Pesticides in Eu Registration</em>. 1.1 ed. <a href="http://esdac.jrc.ec.europa.eu/projects/degradation-kinetics" class="external-link">http://esdac.jrc.ec.europa.eu/projects/degradation-kinetics</a>.</p> </div> </div> </div> @@ -385,11 +399,13 @@ <footer><div class="copyright"> - <p>Developed by Johannes Ranke.</p> + <p></p> +<p>Developed by Johannes Ranke.</p> </div> <div class="pkgdown"> - <p>Site built with <a href="https://pkgdown.r-lib.org/">pkgdown</a> 1.6.1.</p> + <p></p> +<p>Site built with <a href="https://pkgdown.r-lib.org/" class="external-link">pkgdown</a> 2.0.6.</p> </div> </footer> @@ -398,5 +414,7 @@ + + </body> </html> diff --git a/docs/dev/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_1-1.png b/docs/dev/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_1-1.png Binary files differindex 2213c446..be652d31 100644 --- a/docs/dev/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_1-1.png +++ b/docs/dev/articles/web_only/FOCUS_Z_files/figure-html/FOCUS_2006_Z_fits_1-1.png diff 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a/docs/dev/articles/web_only/NAFTA_examples.html b/docs/dev/articles/web_only/NAFTA_examples.html index b9784415..a054d4a1 100644 --- a/docs/dev/articles/web_only/NAFTA_examples.html +++ b/docs/dev/articles/web_only/NAFTA_examples.html @@ -20,6 +20,8 @@ <![endif]--> </head> <body data-spy="scroll" data-target="#toc"> + + <div class="container template-article"> <header><div class="navbar navbar-default navbar-fixed-top" role="navigation"> <div class="container"> @@ -32,7 +34,7 @@ </button> <span class="navbar-brand"> <a class="navbar-link" href="../../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.0.3.9000</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.2.2</span> </span> </div> @@ -42,7 +44,7 @@ <a href="../../reference/index.html">Functions and data</a> </li> <li class="dropdown"> - <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" aria-expanded="false"> + <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" data-bs-toggle="dropdown" aria-expanded="false"> Articles <span class="caret"></span> @@ -58,19 +60,28 @@ <a href="../../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> </li> <li> - <a href="../../articles/web_only/FOCUS_Z.html">Example evaluation of FOCUS Example Dataset Z</a> + <a href="../../articles/web_only/dimethenamid_2018.html">Example evaluations of dimethenamid data from 2018 with nonlinear mixed-effects models</a> + </li> + <li> + <a href="../../articles/web_only/multistart.html">Short demo of the multistart method</a> </li> <li> <a href="../../articles/web_only/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> </li> <li> + <a href="../../articles/web_only/FOCUS_Z.html">Example evaluation of FOCUS Example Dataset Z</a> + </li> + <li> <a href="../../articles/twa.html">Calculation of time weighted average concentrations with mkin</a> </li> <li> <a href="../../articles/web_only/NAFTA_examples.html">Example evaluation of NAFTA SOP Attachment examples</a> </li> <li> - <a href="../../articles/web_only/benchmarks.html">Some benchmark timings</a> + <a href="../../articles/web_only/benchmarks.html">Benchmark timings for mkin</a> + </li> + <li> + <a href="../../articles/web_only/saem_benchmarks.html">Benchmark timings for saem.mmkin</a> </li> </ul> </li> @@ -80,7 +91,7 @@ </ul> <ul class="nav navbar-nav navbar-right"> <li> - <a href="https://github.com/jranke/mkin/"> + <a href="https://github.com/jranke/mkin/" class="external-link"> <span class="fab fa-github fa-lg"></span> </a> @@ -95,908 +106,908 @@ - </header><script src="NAFTA_examples_files/header-attrs-2.6/header-attrs.js"></script><script src="NAFTA_examples_files/accessible-code-block-0.0.1/empty-anchor.js"></script><div class="row"> + </header><script src="NAFTA_examples_files/accessible-code-block-0.0.1/empty-anchor.js"></script><div class="row"> <div class="col-md-9 contents"> <div class="page-header toc-ignore"> <h1 data-toc-skip>Evaluation of example datasets from Attachment 1 to the US EPA SOP for the NAFTA guidance</h1> - <h4 class="author">Johannes Ranke</h4> + <h4 data-toc-skip class="author">Johannes Ranke</h4> - <h4 class="date">26 February 2019 (rebuilt 2021-02-15)</h4> + <h4 data-toc-skip class="date">26 February 2019 (rebuilt 2022-11-24)</h4> - <small class="dont-index">Source: <a href="https://github.com/jranke/mkin/blob/master/vignettes/web_only/NAFTA_examples.rmd"><code>vignettes/web_only/NAFTA_examples.rmd</code></a></small> + <small class="dont-index">Source: <a href="https://github.com/jranke/mkin/blob/HEAD/vignettes/web_only/NAFTA_examples.rmd" class="external-link"><code>vignettes/web_only/NAFTA_examples.rmd</code></a></small> <div class="hidden name"><code>NAFTA_examples.rmd</code></div> </div> -<div id="introduction" class="section level1"> -<h1 class="hasAnchor"> -<a href="#introduction" class="anchor"></a>Introduction</h1> +<div class="section level2"> +<h2 id="introduction">Introduction<a class="anchor" aria-label="anchor" href="#introduction"></a> +</h2> <p>In this document, the example evaluations provided in Attachment 1 to the SOP of US EPA for using the NAFTA guidance <span class="citation">(US EPA 2015)</span> are repeated using mkin. The original evaluations reported in the attachment were performed using PestDF in version 0.8.4. Note that PestDF 0.8.13 is the version distributed at the US EPA website today (2019-02-26).</p> <p>The datasets are now distributed with the mkin package.</p> </div> -<div id="examples-where-dfop-did-not-converge-with-pestdf-0-8-4" class="section level1"> -<h1 class="hasAnchor"> -<a href="#examples-where-dfop-did-not-converge-with-pestdf-0-8-4" class="anchor"></a>Examples where DFOP did not converge with PestDF 0.8.4</h1> +<div class="section level2"> +<h2 id="examples-where-dfop-did-not-converge-with-pestdf-0-8-4">Examples where DFOP did not converge with PestDF 0.8.4<a class="anchor" aria-label="anchor" href="#examples-where-dfop-did-not-converge-with-pestdf-0-8-4"></a> +</h2> <p>In attachment 1, it is reported that the DFOP model does not converge for these datasets when PestDF 0.8.4 was used. For all four datasets, the DFOP model can be fitted with mkin (see below). The negative half-life given by PestDF 0.8.4 for these fits appears to be the result of a bug. The results for the other two models (SFO and IORE) are the same.</p> -<div id="example-on-page-5-upper-panel" class="section level2"> -<h2 class="hasAnchor"> -<a href="#example-on-page-5-upper-panel" class="anchor"></a>Example on page 5, upper panel</h2> +<div class="section level3"> +<h3 id="example-on-page-5-upper-panel">Example on page 5, upper panel<a class="anchor" aria-label="anchor" href="#example-on-page-5-upper-panel"></a> +</h3> <div class="sourceCode" id="cb1"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">p5a</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p5a"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></code></pre></div> -<pre><code>## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</code></pre> -<pre><code>## The half-life obtained from the IORE model may be used</code></pre> +<code class="sourceCode R"><span><span class="va">p5a</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p5a"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</span></span></code></pre> +<pre><code><span><span class="co">## The half-life obtained from the IORE model may be used</span></span></code></pre> <div class="sourceCode" id="cb4"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/plot-SaemixObject-method.html">plot</a></span><span class="op">(</span><span class="va">p5a</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">p5a</span><span class="op">)</span></span></code></pre></div> <p><img src="NAFTA_examples_files/figure-html/p5a-1.png" width="700"></p> <div class="sourceCode" id="cb5"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/r/base/print.html">print</a></span><span class="op">(</span><span class="va">p5a</span><span class="op">)</span></code></pre></div> -<pre><code>## Sums of squares: -## SFO IORE DFOP -## 465.21753 56.27506 32.06401 -## -## Critical sum of squares for checking the SFO model: -## [1] 64.4304 -## -## Parameters: -## $SFO -## Estimate Pr(>t) Lower Upper -## parent_0 95.8401 4.67e-21 92.245 99.4357 -## k_parent 0.0102 3.92e-12 0.009 0.0117 -## sigma 4.8230 3.81e-06 3.214 6.4318 -## -## $IORE -## Estimate Pr(>t) Lower Upper -## parent_0 1.01e+02 NA 9.91e+01 1.02e+02 -## k__iore_parent 1.54e-05 NA 4.08e-06 5.84e-05 -## N_parent 2.57e+00 NA 2.25e+00 2.89e+00 -## sigma 1.68e+00 NA 1.12e+00 2.24e+00 -## -## $DFOP -## Estimate Pr(>t) Lower Upper -## parent_0 9.99e+01 1.41e-26 98.8116 101.0810 -## k1 2.67e-02 5.05e-06 0.0243 0.0295 -## k2 2.26e-12 5.00e-01 0.0000 Inf -## g 6.47e-01 3.67e-06 0.6248 0.6677 -## sigma 1.27e+00 8.91e-06 0.8395 1.6929 -## -## -## DTx values: -## DT50 DT90 DT50_rep -## SFO 67.7 2.25e+02 6.77e+01 -## IORE 58.2 1.07e+03 3.22e+02 -## DFOP 55.5 5.59e+11 3.07e+11 -## -## Representative half-life: -## [1] 321.51</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span><span class="va">p5a</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Sums of squares:</span></span> +<span><span class="co">## SFO IORE DFOP </span></span> +<span><span class="co">## 465.21753 56.27506 32.06401 </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Critical sum of squares for checking the SFO model:</span></span> +<span><span class="co">## [1] 64.4304</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Parameters:</span></span> +<span><span class="co">## $SFO</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 95.8401 4.67e-21 92.245 99.4357</span></span> +<span><span class="co">## k_parent 0.0102 3.92e-12 0.009 0.0117</span></span> +<span><span class="co">## sigma 4.8230 3.81e-06 3.214 6.4318</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $IORE</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 1.01e+02 NA 9.91e+01 1.02e+02</span></span> +<span><span class="co">## k__iore_parent 1.54e-05 NA 4.08e-06 5.84e-05</span></span> +<span><span class="co">## N_parent 2.57e+00 NA 2.25e+00 2.89e+00</span></span> +<span><span class="co">## sigma 1.68e+00 NA 1.12e+00 2.24e+00</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $DFOP</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 9.99e+01 1.41e-26 98.8116 101.0810</span></span> +<span><span class="co">## k1 2.67e-02 5.05e-06 0.0243 0.0295</span></span> +<span><span class="co">## k2 2.26e-12 5.00e-01 0.0000 Inf</span></span> +<span><span class="co">## g 6.47e-01 3.67e-06 0.6248 0.6677</span></span> +<span><span class="co">## sigma 1.27e+00 8.91e-06 0.8395 1.6929</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## DTx values:</span></span> +<span><span class="co">## DT50 DT90 DT50_rep</span></span> +<span><span class="co">## SFO 67.7 2.25e+02 6.77e+01</span></span> +<span><span class="co">## IORE 58.2 1.07e+03 3.22e+02</span></span> +<span><span class="co">## DFOP 55.5 5.59e+11 3.07e+11</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Representative half-life:</span></span> +<span><span class="co">## [1] 321.51</span></span></code></pre> </div> -<div id="example-on-page-5-lower-panel" class="section level2"> -<h2 class="hasAnchor"> -<a href="#example-on-page-5-lower-panel" class="anchor"></a>Example on page 5, lower panel</h2> +<div class="section level3"> +<h3 id="example-on-page-5-lower-panel">Example on page 5, lower panel<a class="anchor" aria-label="anchor" href="#example-on-page-5-lower-panel"></a> +</h3> <div class="sourceCode" id="cb7"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">p5b</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p5b"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></code></pre></div> -<pre><code>## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</code></pre> -<pre><code>## The half-life obtained from the IORE model may be used</code></pre> +<code class="sourceCode R"><span><span class="va">p5b</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p5b"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</span></span></code></pre> +<pre><code><span><span class="co">## The half-life obtained from the IORE model may be used</span></span></code></pre> <div class="sourceCode" id="cb10"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/plot-SaemixObject-method.html">plot</a></span><span class="op">(</span><span class="va">p5b</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">p5b</span><span class="op">)</span></span></code></pre></div> <p><img src="NAFTA_examples_files/figure-html/p5b-1.png" width="700"></p> <div class="sourceCode" id="cb11"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/r/base/print.html">print</a></span><span class="op">(</span><span class="va">p5b</span><span class="op">)</span></code></pre></div> -<pre><code>## Sums of squares: -## SFO IORE DFOP -## 94.81123 10.10936 7.55871 -## -## Critical sum of squares for checking the SFO model: -## [1] 11.77879 -## -## Parameters: -## $SFO -## Estimate Pr(>t) Lower Upper -## parent_0 96.497 2.32e-24 94.85271 98.14155 -## k_parent 0.008 3.42e-14 0.00737 0.00869 -## sigma 2.295 1.22e-05 1.47976 3.11036 -## -## $IORE -## Estimate Pr(>t) Lower Upper -## parent_0 9.85e+01 1.17e-28 9.79e+01 9.92e+01 -## k__iore_parent 1.53e-04 6.50e-03 7.21e-05 3.26e-04 -## N_parent 1.94e+00 5.88e-13 1.76e+00 2.12e+00 -## sigma 7.49e-01 1.63e-05 4.82e-01 1.02e+00 -## -## $DFOP -## Estimate Pr(>t) Lower Upper -## parent_0 9.84e+01 1.24e-27 97.8078 98.9187 -## k1 1.55e-02 4.10e-04 0.0143 0.0167 -## k2 8.63e-12 5.00e-01 0.0000 Inf -## g 6.89e-01 2.92e-03 0.6626 0.7142 -## sigma 6.48e-01 2.38e-05 0.4147 0.8813 -## -## -## DTx values: -## DT50 DT90 DT50_rep -## SFO 86.6 2.88e+02 8.66e+01 -## IORE 85.5 7.17e+02 2.16e+02 -## DFOP 83.6 1.32e+11 8.04e+10 -## -## Representative half-life: -## [1] 215.87</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span><span class="va">p5b</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Sums of squares:</span></span> +<span><span class="co">## SFO IORE DFOP </span></span> +<span><span class="co">## 94.81123 10.10936 7.55871 </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Critical sum of squares for checking the SFO model:</span></span> +<span><span class="co">## [1] 11.77879</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Parameters:</span></span> +<span><span class="co">## $SFO</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 96.497 2.32e-24 94.85271 98.14155</span></span> +<span><span class="co">## k_parent 0.008 3.42e-14 0.00737 0.00869</span></span> +<span><span class="co">## sigma 2.295 1.22e-05 1.47976 3.11036</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $IORE</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 9.85e+01 1.17e-28 9.79e+01 9.92e+01</span></span> +<span><span class="co">## k__iore_parent 1.53e-04 6.50e-03 7.21e-05 3.26e-04</span></span> +<span><span class="co">## N_parent 1.94e+00 5.88e-13 1.76e+00 2.12e+00</span></span> +<span><span class="co">## sigma 7.49e-01 1.63e-05 4.82e-01 1.02e+00</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $DFOP</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 9.84e+01 1.24e-27 97.8078 98.9187</span></span> +<span><span class="co">## k1 1.55e-02 4.10e-04 0.0143 0.0167</span></span> +<span><span class="co">## k2 8.63e-12 5.00e-01 0.0000 Inf</span></span> +<span><span class="co">## g 6.89e-01 2.92e-03 0.6626 0.7142</span></span> +<span><span class="co">## sigma 6.48e-01 2.38e-05 0.4147 0.8813</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## DTx values:</span></span> +<span><span class="co">## DT50 DT90 DT50_rep</span></span> +<span><span class="co">## SFO 86.6 2.88e+02 8.66e+01</span></span> +<span><span class="co">## IORE 85.5 7.17e+02 2.16e+02</span></span> +<span><span class="co">## DFOP 83.6 1.32e+11 8.04e+10</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Representative half-life:</span></span> +<span><span class="co">## [1] 215.87</span></span></code></pre> </div> -<div id="example-on-page-6" class="section level2"> -<h2 class="hasAnchor"> -<a href="#example-on-page-6" class="anchor"></a>Example on page 6</h2> +<div class="section level3"> +<h3 id="example-on-page-6">Example on page 6<a class="anchor" aria-label="anchor" href="#example-on-page-6"></a> +</h3> <div class="sourceCode" id="cb13"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">p6</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p6"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></code></pre></div> -<pre><code>## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</code></pre> -<pre><code>## The half-life obtained from the IORE model may be used</code></pre> +<code class="sourceCode R"><span><span class="va">p6</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p6"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</span></span></code></pre> +<pre><code><span><span class="co">## The half-life obtained from the IORE model may be used</span></span></code></pre> <div class="sourceCode" id="cb16"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/plot-SaemixObject-method.html">plot</a></span><span class="op">(</span><span class="va">p6</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">p6</span><span class="op">)</span></span></code></pre></div> <p><img src="NAFTA_examples_files/figure-html/p6-1.png" width="700"></p> <div class="sourceCode" id="cb17"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/r/base/print.html">print</a></span><span class="op">(</span><span class="va">p6</span><span class="op">)</span></code></pre></div> -<pre><code>## Sums of squares: -## SFO IORE DFOP -## 188.45361 51.00699 42.46931 -## -## Critical sum of squares for checking the SFO model: -## [1] 58.39888 -## -## Parameters: -## $SFO -## Estimate Pr(>t) Lower Upper -## parent_0 94.7759 7.29e-24 92.3478 97.2039 -## k_parent 0.0179 8.02e-16 0.0166 0.0194 -## sigma 3.0696 3.81e-06 2.0456 4.0936 -## -## $IORE -## Estimate Pr(>t) Lower Upper -## parent_0 97.12446 2.63e-26 95.62461 98.62431 -## k__iore_parent 0.00252 1.95e-03 0.00134 0.00472 -## N_parent 1.49587 4.07e-13 1.33896 1.65279 -## sigma 1.59698 5.05e-06 1.06169 2.13227 -## -## $DFOP -## Estimate Pr(>t) Lower Upper -## parent_0 9.66e+01 1.57e-25 95.3476 97.8979 -## k1 2.55e-02 7.33e-06 0.0233 0.0278 -## k2 3.22e-11 5.00e-01 0.0000 Inf -## g 8.61e-01 7.55e-06 0.8314 0.8867 -## sigma 1.46e+00 6.93e-06 0.9661 1.9483 -## -## -## DTx values: -## DT50 DT90 DT50_rep -## SFO 38.6 1.28e+02 3.86e+01 -## IORE 34.0 1.77e+02 5.32e+01 -## DFOP 34.1 1.01e+10 2.15e+10 -## -## Representative half-life: -## [1] 53.17</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span><span class="va">p6</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Sums of squares:</span></span> +<span><span class="co">## SFO IORE DFOP </span></span> +<span><span class="co">## 188.45361 51.00699 42.46931 </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Critical sum of squares for checking the SFO model:</span></span> +<span><span class="co">## [1] 58.39888</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Parameters:</span></span> +<span><span class="co">## $SFO</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 94.7759 7.29e-24 92.3478 97.2039</span></span> +<span><span class="co">## k_parent 0.0179 8.02e-16 0.0166 0.0194</span></span> +<span><span class="co">## sigma 3.0696 3.81e-06 2.0456 4.0936</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $IORE</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 97.12446 2.63e-26 95.62461 98.62431</span></span> +<span><span class="co">## k__iore_parent 0.00252 1.95e-03 0.00134 0.00472</span></span> +<span><span class="co">## N_parent 1.49587 4.07e-13 1.33896 1.65279</span></span> +<span><span class="co">## sigma 1.59698 5.05e-06 1.06169 2.13227</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $DFOP</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 9.66e+01 1.57e-25 95.3476 97.8979</span></span> +<span><span class="co">## k1 2.55e-02 7.33e-06 0.0233 0.0278</span></span> +<span><span class="co">## k2 3.22e-11 5.00e-01 0.0000 Inf</span></span> +<span><span class="co">## g 8.61e-01 7.55e-06 0.8314 0.8867</span></span> +<span><span class="co">## sigma 1.46e+00 6.93e-06 0.9661 1.9483</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## DTx values:</span></span> +<span><span class="co">## DT50 DT90 DT50_rep</span></span> +<span><span class="co">## SFO 38.6 1.28e+02 3.86e+01</span></span> +<span><span class="co">## IORE 34.0 1.77e+02 5.32e+01</span></span> +<span><span class="co">## DFOP 34.1 1.01e+10 2.15e+10</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Representative half-life:</span></span> +<span><span class="co">## [1] 53.17</span></span></code></pre> </div> -<div id="example-on-page-7" class="section level2"> -<h2 class="hasAnchor"> -<a href="#example-on-page-7" class="anchor"></a>Example on page 7</h2> +<div class="section level3"> +<h3 id="example-on-page-7">Example on page 7<a class="anchor" aria-label="anchor" href="#example-on-page-7"></a> +</h3> <div class="sourceCode" id="cb19"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">p7</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p7"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></code></pre></div> -<pre><code>## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</code></pre> -<pre><code>## The half-life obtained from the IORE model may be used</code></pre> +<code class="sourceCode R"><span><span class="va">p7</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p7"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</span></span></code></pre> +<pre><code><span><span class="co">## The half-life obtained from the IORE model may be used</span></span></code></pre> <div class="sourceCode" id="cb22"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/plot-SaemixObject-method.html">plot</a></span><span class="op">(</span><span class="va">p7</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">p7</span><span class="op">)</span></span></code></pre></div> <p><img src="NAFTA_examples_files/figure-html/p7-1.png" width="700"></p> <div class="sourceCode" id="cb23"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/r/base/print.html">print</a></span><span class="op">(</span><span class="va">p7</span><span class="op">)</span></code></pre></div> -<pre><code>## Sums of squares: -## SFO IORE DFOP -## 3661.661 3195.030 3174.145 -## -## Critical sum of squares for checking the SFO model: -## [1] 3334.194 -## -## Parameters: -## $SFO -## Estimate Pr(>t) Lower Upper -## parent_0 96.41796 4.80e-53 93.32245 99.51347 -## k_parent 0.00735 7.64e-21 0.00641 0.00843 -## sigma 7.94557 1.83e-15 6.46713 9.42401 -## -## $IORE -## Estimate Pr(>t) Lower Upper -## parent_0 9.92e+01 NA 9.55e+01 1.03e+02 -## k__iore_parent 1.60e-05 NA 1.45e-07 1.77e-03 -## N_parent 2.45e+00 NA 1.35e+00 3.54e+00 -## sigma 7.42e+00 NA 6.04e+00 8.80e+00 -## -## $DFOP -## Estimate Pr(>t) Lower Upper -## parent_0 9.89e+01 9.44e-49 95.4640 102.2573 -## k1 1.81e-02 1.75e-01 0.0116 0.0281 -## k2 3.63e-10 5.00e-01 0.0000 Inf -## g 6.06e-01 2.19e-01 0.4826 0.7178 -## sigma 7.40e+00 2.97e-15 6.0201 8.7754 -## -## -## DTx values: -## DT50 DT90 DT50_rep -## SFO 94.3 3.13e+02 9.43e+01 -## IORE 96.7 1.51e+03 4.55e+02 -## DFOP 96.4 3.77e+09 1.91e+09 -## -## Representative half-life: -## [1] 454.55</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span><span class="va">p7</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Sums of squares:</span></span> +<span><span class="co">## SFO IORE DFOP </span></span> +<span><span class="co">## 3661.661 3195.030 3174.145 </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Critical sum of squares for checking the SFO model:</span></span> +<span><span class="co">## [1] 3334.194</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Parameters:</span></span> +<span><span class="co">## $SFO</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 96.41796 4.80e-53 93.32245 99.51347</span></span> +<span><span class="co">## k_parent 0.00735 7.64e-21 0.00641 0.00843</span></span> +<span><span class="co">## sigma 7.94557 1.83e-15 6.46713 9.42401</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $IORE</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 9.92e+01 NA 9.55e+01 1.03e+02</span></span> +<span><span class="co">## k__iore_parent 1.60e-05 NA 1.45e-07 1.77e-03</span></span> +<span><span class="co">## N_parent 2.45e+00 NA 1.35e+00 3.54e+00</span></span> +<span><span class="co">## sigma 7.42e+00 NA 6.04e+00 8.80e+00</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $DFOP</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 9.89e+01 9.44e-49 95.4640 102.2573</span></span> +<span><span class="co">## k1 1.81e-02 1.75e-01 0.0116 0.0281</span></span> +<span><span class="co">## k2 3.63e-10 5.00e-01 0.0000 Inf</span></span> +<span><span class="co">## g 6.06e-01 2.19e-01 0.4826 0.7178</span></span> +<span><span class="co">## sigma 7.40e+00 2.97e-15 6.0201 8.7754</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## DTx values:</span></span> +<span><span class="co">## DT50 DT90 DT50_rep</span></span> +<span><span class="co">## SFO 94.3 3.13e+02 9.43e+01</span></span> +<span><span class="co">## IORE 96.7 1.51e+03 4.55e+02</span></span> +<span><span class="co">## DFOP 96.4 3.77e+09 1.91e+09</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Representative half-life:</span></span> +<span><span class="co">## [1] 454.55</span></span></code></pre> </div> </div> -<div id="examples-where-the-representative-half-life-deviates-from-the-observed-dt50" class="section level1"> -<h1 class="hasAnchor"> -<a href="#examples-where-the-representative-half-life-deviates-from-the-observed-dt50" class="anchor"></a>Examples where the representative half-life deviates from the observed DT50</h1> -<div id="example-on-page-8" class="section level2"> -<h2 class="hasAnchor"> -<a href="#example-on-page-8" class="anchor"></a>Example on page 8</h2> +<div class="section level2"> +<h2 id="examples-where-the-representative-half-life-deviates-from-the-observed-dt50">Examples where the representative half-life deviates from the observed DT50<a class="anchor" aria-label="anchor" href="#examples-where-the-representative-half-life-deviates-from-the-observed-dt50"></a> +</h2> +<div class="section level3"> +<h3 id="example-on-page-8">Example on page 8<a class="anchor" aria-label="anchor" href="#example-on-page-8"></a> +</h3> <p>For this dataset, the IORE fit does not converge when the default starting values used by mkin for the IORE model are used. Therefore, a lower value for the rate constant is used here.</p> <div class="sourceCode" id="cb25"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">p8</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p8"</span><span class="op">]</span><span class="op">]</span>, parms.ini <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html">c</a></span><span class="op">(</span>k__iore_parent <span class="op">=</span> <span class="fl">1e-3</span><span class="op">)</span><span class="op">)</span></code></pre></div> -<pre><code>## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</code></pre> -<pre><code>## The half-life obtained from the IORE model may be used</code></pre> +<code class="sourceCode R"><span><span class="va">p8</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p8"</span><span class="op">]</span><span class="op">]</span>, parms.ini <span class="op">=</span> <span class="fu"><a href="https://rdrr.io/r/base/c.html" class="external-link">c</a></span><span class="op">(</span>k__iore_parent <span class="op">=</span> <span class="fl">1e-3</span><span class="op">)</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</span></span></code></pre> +<pre><code><span><span class="co">## The half-life obtained from the IORE model may be used</span></span></code></pre> <div class="sourceCode" id="cb28"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/plot-SaemixObject-method.html">plot</a></span><span class="op">(</span><span class="va">p8</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">p8</span><span class="op">)</span></span></code></pre></div> <p><img src="NAFTA_examples_files/figure-html/p8-1.png" width="700"></p> <div class="sourceCode" id="cb29"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/r/base/print.html">print</a></span><span class="op">(</span><span class="va">p8</span><span class="op">)</span></code></pre></div> -<pre><code>## Sums of squares: -## SFO IORE DFOP -## 1996.9408 444.9237 547.5616 -## -## Critical sum of squares for checking the SFO model: -## [1] 477.4924 -## -## Parameters: -## $SFO -## Estimate Pr(>t) Lower Upper -## parent_0 88.16549 6.53e-29 83.37344 92.95754 -## k_parent 0.00803 1.67e-13 0.00674 0.00957 -## sigma 7.44786 4.17e-10 5.66209 9.23363 -## -## $IORE -## Estimate Pr(>t) Lower Upper -## parent_0 9.77e+01 7.03e-35 9.44e+01 1.01e+02 -## k__iore_parent 6.14e-05 3.20e-02 2.12e-05 1.78e-04 -## N_parent 2.27e+00 4.23e-18 2.00e+00 2.54e+00 -## sigma 3.52e+00 5.36e-10 2.67e+00 4.36e+00 -## -## $DFOP -## Estimate Pr(>t) Lower Upper -## parent_0 95.70619 8.99e-32 91.87941 99.53298 -## k1 0.02500 5.25e-04 0.01422 0.04394 -## k2 0.00273 6.84e-03 0.00125 0.00597 -## g 0.58835 2.84e-06 0.36595 0.77970 -## sigma 3.90001 6.94e-10 2.96260 4.83741 -## -## -## DTx values: -## DT50 DT90 DT50_rep -## SFO 86.3 287 86.3 -## IORE 53.4 668 201.0 -## DFOP 55.6 517 253.0 -## -## Representative half-life: -## [1] 201.03</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span><span class="va">p8</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Sums of squares:</span></span> +<span><span class="co">## SFO IORE DFOP </span></span> +<span><span class="co">## 1996.9408 444.9237 547.5616 </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Critical sum of squares for checking the SFO model:</span></span> +<span><span class="co">## [1] 477.4924</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Parameters:</span></span> +<span><span class="co">## $SFO</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 88.16549 6.53e-29 83.37344 92.95754</span></span> +<span><span class="co">## k_parent 0.00803 1.67e-13 0.00674 0.00957</span></span> +<span><span class="co">## sigma 7.44786 4.17e-10 5.66209 9.23363</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $IORE</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 9.77e+01 7.03e-35 9.44e+01 1.01e+02</span></span> +<span><span class="co">## k__iore_parent 6.14e-05 3.20e-02 2.12e-05 1.78e-04</span></span> +<span><span class="co">## N_parent 2.27e+00 4.23e-18 2.00e+00 2.54e+00</span></span> +<span><span class="co">## sigma 3.52e+00 5.36e-10 2.67e+00 4.36e+00</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $DFOP</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 95.70619 8.99e-32 91.87941 99.53298</span></span> +<span><span class="co">## k1 0.02500 5.25e-04 0.01422 0.04394</span></span> +<span><span class="co">## k2 0.00273 6.84e-03 0.00125 0.00597</span></span> +<span><span class="co">## g 0.58835 2.84e-06 0.36595 0.77970</span></span> +<span><span class="co">## sigma 3.90001 6.94e-10 2.96260 4.83741</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## DTx values:</span></span> +<span><span class="co">## DT50 DT90 DT50_rep</span></span> +<span><span class="co">## SFO 86.3 287 86.3</span></span> +<span><span class="co">## IORE 53.4 668 201.0</span></span> +<span><span class="co">## DFOP 55.6 517 253.0</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Representative half-life:</span></span> +<span><span class="co">## [1] 201.03</span></span></code></pre> </div> </div> -<div id="examples-where-sfo-was-not-selected-for-an-abiotic-study" class="section level1"> -<h1 class="hasAnchor"> -<a href="#examples-where-sfo-was-not-selected-for-an-abiotic-study" class="anchor"></a>Examples where SFO was not selected for an abiotic study</h1> -<div id="example-on-page-9-upper-panel" class="section level2"> -<h2 class="hasAnchor"> -<a href="#example-on-page-9-upper-panel" class="anchor"></a>Example on page 9, upper panel</h2> +<div class="section level2"> +<h2 id="examples-where-sfo-was-not-selected-for-an-abiotic-study">Examples where SFO was not selected for an abiotic study<a class="anchor" aria-label="anchor" href="#examples-where-sfo-was-not-selected-for-an-abiotic-study"></a> +</h2> +<div class="section level3"> +<h3 id="example-on-page-9-upper-panel">Example on page 9, upper panel<a class="anchor" aria-label="anchor" href="#example-on-page-9-upper-panel"></a> +</h3> <div class="sourceCode" id="cb31"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">p9a</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p9a"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></code></pre></div> -<pre><code>## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</code></pre> -<pre><code>## The half-life obtained from the IORE model may be used</code></pre> +<code class="sourceCode R"><span><span class="va">p9a</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p9a"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</span></span></code></pre> +<pre><code><span><span class="co">## The half-life obtained from the IORE model may be used</span></span></code></pre> <div class="sourceCode" id="cb34"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/plot-SaemixObject-method.html">plot</a></span><span class="op">(</span><span class="va">p9a</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">p9a</span><span class="op">)</span></span></code></pre></div> <p><img src="NAFTA_examples_files/figure-html/p9a-1.png" width="700"></p> <div class="sourceCode" id="cb35"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/r/base/print.html">print</a></span><span class="op">(</span><span class="va">p9a</span><span class="op">)</span></code></pre></div> -<pre><code>## Sums of squares: -## SFO IORE DFOP -## 839.35238 88.57064 9.93363 -## -## Critical sum of squares for checking the SFO model: -## [1] 105.5678 -## -## Parameters: -## $SFO -## Estimate Pr(>t) Lower Upper -## parent_0 88.1933 3.06e-12 79.9447 96.4419 -## k_parent 0.0409 2.07e-07 0.0324 0.0516 -## sigma 7.2429 3.92e-05 4.4768 10.0090 -## -## $IORE -## Estimate Pr(>t) Lower Upper -## parent_0 9.89e+01 1.12e-16 9.54e+01 1.02e+02 -## k__iore_parent 1.93e-05 1.13e-01 3.49e-06 1.06e-04 -## N_parent 2.91e+00 1.45e-09 2.50e+00 3.32e+00 -## sigma 2.35e+00 5.31e-05 1.45e+00 3.26e+00 -## -## $DFOP -## Estimate Pr(>t) Lower Upper -## parent_0 9.85e+01 2.54e-20 97.390 99.672 -## k1 1.38e-01 3.52e-05 0.131 0.146 -## k2 9.02e-13 5.00e-01 0.000 Inf -## g 6.52e-01 8.13e-06 0.642 0.661 -## sigma 7.88e-01 6.13e-02 0.481 1.095 -## -## -## DTx values: -## DT50 DT90 DT50_rep -## SFO 16.9 5.63e+01 1.69e+01 -## IORE 11.6 3.37e+02 1.01e+02 -## DFOP 10.5 1.38e+12 7.69e+11 -## -## Representative half-life: -## [1] 101.43</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span><span class="va">p9a</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Sums of squares:</span></span> +<span><span class="co">## SFO IORE DFOP </span></span> +<span><span class="co">## 839.35238 88.57064 9.93363 </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Critical sum of squares for checking the SFO model:</span></span> +<span><span class="co">## [1] 105.5678</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Parameters:</span></span> +<span><span class="co">## $SFO</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 88.1933 3.06e-12 79.9447 96.4419</span></span> +<span><span class="co">## k_parent 0.0409 2.07e-07 0.0324 0.0516</span></span> +<span><span class="co">## sigma 7.2429 3.92e-05 4.4768 10.0090</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $IORE</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 9.89e+01 1.12e-16 9.54e+01 1.02e+02</span></span> +<span><span class="co">## k__iore_parent 1.93e-05 1.13e-01 3.49e-06 1.06e-04</span></span> +<span><span class="co">## N_parent 2.91e+00 1.45e-09 2.50e+00 3.32e+00</span></span> +<span><span class="co">## sigma 2.35e+00 5.31e-05 1.45e+00 3.26e+00</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $DFOP</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 9.85e+01 2.54e-20 97.390 99.672</span></span> +<span><span class="co">## k1 1.38e-01 3.52e-05 0.131 0.146</span></span> +<span><span class="co">## k2 9.02e-13 5.00e-01 0.000 Inf</span></span> +<span><span class="co">## g 6.52e-01 8.13e-06 0.642 0.661</span></span> +<span><span class="co">## sigma 7.88e-01 6.13e-02 0.481 1.095</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## DTx values:</span></span> +<span><span class="co">## DT50 DT90 DT50_rep</span></span> +<span><span class="co">## SFO 16.9 5.63e+01 1.69e+01</span></span> +<span><span class="co">## IORE 11.6 3.37e+02 1.01e+02</span></span> +<span><span class="co">## DFOP 10.5 1.38e+12 7.69e+11</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Representative half-life:</span></span> +<span><span class="co">## [1] 101.43</span></span></code></pre> <p>In this example, the residuals of the SFO indicate a lack of fit of this model, so even if it was an abiotic experiment, the data do not suggest a simple exponential decline.</p> </div> -<div id="example-on-page-9-lower-panel" class="section level2"> -<h2 class="hasAnchor"> -<a href="#example-on-page-9-lower-panel" class="anchor"></a>Example on page 9, lower panel</h2> +<div class="section level3"> +<h3 id="example-on-page-9-lower-panel">Example on page 9, lower panel<a class="anchor" aria-label="anchor" href="#example-on-page-9-lower-panel"></a> +</h3> <div class="sourceCode" id="cb37"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">p9b</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p9b"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></code></pre></div> -<pre><code>## Warning in sqrt(diag(covar)): NaNs produced</code></pre> -<pre><code>## Warning in sqrt(diag(covar_notrans)): NaNs produced</code></pre> -<pre><code>## Warning in sqrt(1/diag(V)): NaNs produced</code></pre> -<pre><code>## Warning in cov2cor(ans$covar): diag(.) had 0 or NA entries; non-finite result is -## doubtful</code></pre> -<pre><code>## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</code></pre> -<pre><code>## The half-life obtained from the IORE model may be used</code></pre> +<code class="sourceCode R"><span><span class="va">p9b</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p9b"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Warning in sqrt(diag(covar)): NaNs produced</span></span></code></pre> +<pre><code><span><span class="co">## Warning in sqrt(diag(covar_notrans)): NaNs produced</span></span></code></pre> +<pre><code><span><span class="co">## Warning in sqrt(1/diag(V)): NaNs produced</span></span></code></pre> +<pre><code><span><span class="co">## Warning in cov2cor(ans$covar): diag(.) had 0 or NA entries; non-finite result is</span></span> +<span><span class="co">## doubtful</span></span></code></pre> +<pre><code><span><span class="co">## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</span></span></code></pre> +<pre><code><span><span class="co">## The half-life obtained from the IORE model may be used</span></span></code></pre> <div class="sourceCode" id="cb44"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/plot-SaemixObject-method.html">plot</a></span><span class="op">(</span><span class="va">p9b</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">p9b</span><span class="op">)</span></span></code></pre></div> <p><img src="NAFTA_examples_files/figure-html/p9b-1.png" width="700"></p> <div class="sourceCode" id="cb45"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/r/base/print.html">print</a></span><span class="op">(</span><span class="va">p9b</span><span class="op">)</span></code></pre></div> -<pre><code>## Sums of squares: -## SFO IORE DFOP -## 35.64867 23.22334 35.64867 -## -## Critical sum of squares for checking the SFO model: -## [1] 28.54188 -## -## Parameters: -## $SFO -## Estimate Pr(>t) Lower Upper -## parent_0 94.7123 2.15e-19 93.178 96.2464 -## k_parent 0.0389 4.47e-14 0.037 0.0408 -## sigma 1.5957 1.28e-04 0.932 2.2595 -## -## $IORE -## Estimate Pr(>t) Lower Upper -## parent_0 93.863 2.32e-18 92.4565 95.269 -## k__iore_parent 0.127 1.85e-02 0.0504 0.321 -## N_parent 0.711 1.88e-05 0.4843 0.937 -## sigma 1.288 1.76e-04 0.7456 1.830 -## -## $DFOP -## Estimate Pr(>t) Lower Upper -## parent_0 94.7123 1.61e-16 93.1355 96.2891 -## k1 0.0389 1.08e-04 0.0266 0.0569 -## k2 0.0389 2.23e-04 0.0255 0.0592 -## g 0.5256 NaN NA NA -## sigma 1.5957 2.50e-04 0.9135 2.2779 -## -## -## DTx values: -## DT50 DT90 DT50_rep -## SFO 17.8 59.2 17.8 -## IORE 18.4 49.2 14.8 -## DFOP 17.8 59.2 17.8 -## -## Representative half-life: -## [1] 14.8</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span><span class="va">p9b</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Sums of squares:</span></span> +<span><span class="co">## SFO IORE DFOP </span></span> +<span><span class="co">## 35.64867 23.22334 35.64867 </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Critical sum of squares for checking the SFO model:</span></span> +<span><span class="co">## [1] 28.54188</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Parameters:</span></span> +<span><span class="co">## $SFO</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 94.7123 2.15e-19 93.178 96.2464</span></span> +<span><span class="co">## k_parent 0.0389 4.47e-14 0.037 0.0408</span></span> +<span><span class="co">## sigma 1.5957 1.28e-04 0.932 2.2595</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $IORE</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 93.863 2.32e-18 92.4565 95.269</span></span> +<span><span class="co">## k__iore_parent 0.127 1.85e-02 0.0504 0.321</span></span> +<span><span class="co">## N_parent 0.711 1.88e-05 0.4843 0.937</span></span> +<span><span class="co">## sigma 1.288 1.76e-04 0.7456 1.830</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $DFOP</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 94.7123 1.61e-16 93.1355 96.2891</span></span> +<span><span class="co">## k1 0.0389 1.08e-04 0.0266 0.0569</span></span> +<span><span class="co">## k2 0.0389 2.23e-04 0.0255 0.0592</span></span> +<span><span class="co">## g 0.5256 NaN NA NA</span></span> +<span><span class="co">## sigma 1.5957 2.50e-04 0.9135 2.2779</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## DTx values:</span></span> +<span><span class="co">## DT50 DT90 DT50_rep</span></span> +<span><span class="co">## SFO 17.8 59.2 17.8</span></span> +<span><span class="co">## IORE 18.4 49.2 14.8</span></span> +<span><span class="co">## DFOP 17.8 59.2 17.8</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Representative half-life:</span></span> +<span><span class="co">## [1] 14.8</span></span></code></pre> <p>Here, mkin gives a longer slow DT50 for the DFOP model (17.8 days) than PestDF (13.5 days). Presumably, this is related to the fact that PestDF gives a negative value for the proportion of the fast degradation which should be between 0 and 1, inclusive. This parameter is called f in PestDF and g in mkin. In mkin, it is restricted to the interval from 0 to 1.</p> </div> -<div id="example-on-page-10" class="section level2"> -<h2 class="hasAnchor"> -<a href="#example-on-page-10" class="anchor"></a>Example on page 10</h2> +<div class="section level3"> +<h3 id="example-on-page-10">Example on page 10<a class="anchor" aria-label="anchor" href="#example-on-page-10"></a> +</h3> <div class="sourceCode" id="cb47"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">p10</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p10"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></code></pre></div> -<pre><code>## Warning in sqrt(diag(covar)): NaNs produced</code></pre> -<pre><code>## Warning in sqrt(1/diag(V)): NaNs produced</code></pre> -<pre><code>## Warning in cov2cor(ans$covar): diag(.) had 0 or NA entries; non-finite result is -## doubtful</code></pre> -<pre><code>## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</code></pre> -<pre><code>## The half-life obtained from the IORE model may be used</code></pre> +<code class="sourceCode R"><span><span class="va">p10</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p10"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Warning in sqrt(diag(covar)): NaNs produced</span></span></code></pre> +<pre><code><span><span class="co">## Warning in sqrt(1/diag(V)): NaNs produced</span></span></code></pre> +<pre><code><span><span class="co">## Warning in cov2cor(ans$covar): diag(.) had 0 or NA entries; non-finite result is</span></span> +<span><span class="co">## doubtful</span></span></code></pre> +<pre><code><span><span class="co">## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</span></span></code></pre> +<pre><code><span><span class="co">## The half-life obtained from the IORE model may be used</span></span></code></pre> <div class="sourceCode" id="cb53"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/plot-SaemixObject-method.html">plot</a></span><span class="op">(</span><span class="va">p10</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">p10</span><span class="op">)</span></span></code></pre></div> <p><img src="NAFTA_examples_files/figure-html/p10-1.png" width="700"></p> <div class="sourceCode" id="cb54"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/r/base/print.html">print</a></span><span class="op">(</span><span class="va">p10</span><span class="op">)</span></code></pre></div> -<pre><code>## Sums of squares: -## SFO IORE DFOP -## 899.4089 336.4348 899.4089 -## -## Critical sum of squares for checking the SFO model: -## [1] 413.4841 -## -## Parameters: -## $SFO -## Estimate Pr(>t) Lower Upper -## parent_0 101.7315 6.42e-11 91.9259 111.5371 -## k_parent 0.0495 1.70e-07 0.0404 0.0607 -## sigma 8.0152 1.28e-04 4.6813 11.3491 -## -## $IORE -## Estimate Pr(>t) Lower Upper -## parent_0 96.86 3.32e-12 90.848 102.863 -## k__iore_parent 2.96 7.91e-02 0.687 12.761 -## N_parent 0.00 5.00e-01 -0.372 0.372 -## sigma 4.90 1.77e-04 2.837 6.968 -## -## $DFOP -## Estimate Pr(>t) Lower Upper -## parent_0 101.7315 1.41e-09 91.6534 111.8097 -## k1 0.0495 6.58e-03 0.0303 0.0809 -## k2 0.0495 2.60e-03 0.0410 0.0598 -## g 0.4487 5.00e-01 NA NA -## sigma 8.0152 2.50e-04 4.5886 11.4418 -## -## -## DTx values: -## DT50 DT90 DT50_rep -## SFO 14.0 46.5 14.00 -## IORE 16.4 29.4 8.86 -## DFOP 14.0 46.5 14.00 -## -## Representative half-life: -## [1] 8.86</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span><span class="va">p10</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Sums of squares:</span></span> +<span><span class="co">## SFO IORE DFOP </span></span> +<span><span class="co">## 899.4089 336.4348 899.4089 </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Critical sum of squares for checking the SFO model:</span></span> +<span><span class="co">## [1] 413.4841</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Parameters:</span></span> +<span><span class="co">## $SFO</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 101.7315 6.42e-11 91.9259 111.5371</span></span> +<span><span class="co">## k_parent 0.0495 1.70e-07 0.0404 0.0607</span></span> +<span><span class="co">## sigma 8.0152 1.28e-04 4.6813 11.3491</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $IORE</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 96.86 3.32e-12 90.848 102.863</span></span> +<span><span class="co">## k__iore_parent 2.96 7.91e-02 0.687 12.761</span></span> +<span><span class="co">## N_parent 0.00 5.00e-01 -0.372 0.372</span></span> +<span><span class="co">## sigma 4.90 1.77e-04 2.837 6.968</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $DFOP</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 101.7315 1.41e-09 91.6534 111.8097</span></span> +<span><span class="co">## k1 0.0495 6.58e-03 0.0303 0.0809</span></span> +<span><span class="co">## k2 0.0495 2.60e-03 0.0410 0.0598</span></span> +<span><span class="co">## g 0.4487 5.00e-01 NA NA</span></span> +<span><span class="co">## sigma 8.0152 2.50e-04 4.5886 11.4418</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## DTx values:</span></span> +<span><span class="co">## DT50 DT90 DT50_rep</span></span> +<span><span class="co">## SFO 14.0 46.5 14.00</span></span> +<span><span class="co">## IORE 16.4 29.4 8.86</span></span> +<span><span class="co">## DFOP 14.0 46.5 14.00</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Representative half-life:</span></span> +<span><span class="co">## [1] 8.86</span></span></code></pre> <p>Here, a value below N is given for the IORE model, because the data suggests a faster decline towards the end of the experiment, which appears physically rather unlikely in the case of a photolysis study. It seems PestDF does not constrain N to values above zero, thus the slight difference in IORE model parameters between PestDF and mkin.</p> </div> </div> -<div id="the-dt50-was-not-observed-during-the-study" class="section level1"> -<h1 class="hasAnchor"> -<a href="#the-dt50-was-not-observed-during-the-study" class="anchor"></a>The DT50 was not observed during the study</h1> -<div id="example-on-page-11" class="section level2"> -<h2 class="hasAnchor"> -<a href="#example-on-page-11" class="anchor"></a>Example on page 11</h2> +<div class="section level2"> +<h2 id="the-dt50-was-not-observed-during-the-study">The DT50 was not observed during the study<a class="anchor" aria-label="anchor" href="#the-dt50-was-not-observed-during-the-study"></a> +</h2> +<div class="section level3"> +<h3 id="example-on-page-11">Example on page 11<a class="anchor" aria-label="anchor" href="#example-on-page-11"></a> +</h3> <div class="sourceCode" id="cb56"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">p11</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p11"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></code></pre></div> -<pre><code>## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</code></pre> -<pre><code>## The half-life obtained from the IORE model may be used</code></pre> +<code class="sourceCode R"><span><span class="va">p11</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p11"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</span></span></code></pre> +<pre><code><span><span class="co">## The half-life obtained from the IORE model may be used</span></span></code></pre> <div class="sourceCode" id="cb59"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/plot-SaemixObject-method.html">plot</a></span><span class="op">(</span><span class="va">p11</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">p11</span><span class="op">)</span></span></code></pre></div> <p><img src="NAFTA_examples_files/figure-html/p11-1.png" width="700"></p> <div class="sourceCode" id="cb60"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/r/base/print.html">print</a></span><span class="op">(</span><span class="va">p11</span><span class="op">)</span></code></pre></div> -<pre><code>## Sums of squares: -## SFO IORE DFOP -## 579.6805 204.7932 144.7783 -## -## Critical sum of squares for checking the SFO model: -## [1] 251.6944 -## -## Parameters: -## $SFO -## Estimate Pr(>t) Lower Upper -## parent_0 96.15820 4.83e-13 90.24934 1.02e+02 -## k_parent 0.00321 4.71e-05 0.00222 4.64e-03 -## sigma 6.43473 1.28e-04 3.75822 9.11e+00 -## -## $IORE -## Estimate Pr(>t) Lower Upper -## parent_0 1.05e+02 NA 9.90e+01 1.10e+02 -## k__iore_parent 3.11e-17 NA 1.35e-20 7.18e-14 -## N_parent 8.36e+00 NA 6.62e+00 1.01e+01 -## sigma 3.82e+00 NA 2.21e+00 5.44e+00 -## -## $DFOP -## Estimate Pr(>t) Lower Upper -## parent_0 1.05e+02 9.47e-13 99.9990 109.1224 -## k1 4.41e-02 5.95e-03 0.0296 0.0658 -## k2 9.94e-13 5.00e-01 0.0000 Inf -## g 3.22e-01 1.45e-03 0.2814 0.3650 -## sigma 3.22e+00 3.52e-04 1.8410 4.5906 -## -## -## DTx values: -## DT50 DT90 DT50_rep -## SFO 2.16e+02 7.18e+02 2.16e+02 -## IORE 9.73e+02 1.37e+08 4.11e+07 -## DFOP 3.07e+11 1.93e+12 6.98e+11 -## -## Representative half-life: -## [1] 41148170</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span><span class="va">p11</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Sums of squares:</span></span> +<span><span class="co">## SFO IORE DFOP </span></span> +<span><span class="co">## 579.6805 204.7932 144.7783 </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Critical sum of squares for checking the SFO model:</span></span> +<span><span class="co">## [1] 251.6944</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Parameters:</span></span> +<span><span class="co">## $SFO</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 96.15820 4.83e-13 90.24934 1.02e+02</span></span> +<span><span class="co">## k_parent 0.00321 4.71e-05 0.00222 4.64e-03</span></span> +<span><span class="co">## sigma 6.43473 1.28e-04 3.75822 9.11e+00</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $IORE</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 1.05e+02 NA 9.90e+01 1.10e+02</span></span> +<span><span class="co">## k__iore_parent 3.11e-17 NA 1.35e-20 7.18e-14</span></span> +<span><span class="co">## N_parent 8.36e+00 NA 6.62e+00 1.01e+01</span></span> +<span><span class="co">## sigma 3.82e+00 NA 2.21e+00 5.44e+00</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $DFOP</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 1.05e+02 9.47e-13 99.9990 109.1224</span></span> +<span><span class="co">## k1 4.41e-02 5.95e-03 0.0296 0.0658</span></span> +<span><span class="co">## k2 9.94e-13 5.00e-01 0.0000 Inf</span></span> +<span><span class="co">## g 3.22e-01 1.45e-03 0.2814 0.3650</span></span> +<span><span class="co">## sigma 3.22e+00 3.52e-04 1.8410 4.5906</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## DTx values:</span></span> +<span><span class="co">## DT50 DT90 DT50_rep</span></span> +<span><span class="co">## SFO 2.16e+02 7.18e+02 2.16e+02</span></span> +<span><span class="co">## IORE 9.73e+02 1.37e+08 4.11e+07</span></span> +<span><span class="co">## DFOP 3.07e+11 1.93e+12 6.98e+11</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Representative half-life:</span></span> +<span><span class="co">## [1] 41148170</span></span></code></pre> <p>In this case, the DFOP fit reported for PestDF resulted in a negative value for the slower rate constant, which is not possible in mkin. The other results are in agreement.</p> </div> </div> -<div id="n-is-less-than-1-and-the-dfop-rate-constants-are-like-the-sfo-rate-constant" class="section level1"> -<h1 class="hasAnchor"> -<a href="#n-is-less-than-1-and-the-dfop-rate-constants-are-like-the-sfo-rate-constant" class="anchor"></a>N is less than 1 and the DFOP rate constants are like the SFO rate constant</h1> +<div class="section level2"> +<h2 id="n-is-less-than-1-and-the-dfop-rate-constants-are-like-the-sfo-rate-constant">N is less than 1 and the DFOP rate constants are like the SFO rate constant<a class="anchor" aria-label="anchor" href="#n-is-less-than-1-and-the-dfop-rate-constants-are-like-the-sfo-rate-constant"></a> +</h2> <p>In the following three examples, the same results are obtained with mkin as reported for PestDF. As in the case on page 10, the N values below 1 are deemed unrealistic and appear to be the result of an overparameterisation.</p> -<div id="example-on-page-12-upper-panel" class="section level2"> -<h2 class="hasAnchor"> -<a href="#example-on-page-12-upper-panel" class="anchor"></a>Example on page 12, upper panel</h2> +<div class="section level3"> +<h3 id="example-on-page-12-upper-panel">Example on page 12, upper panel<a class="anchor" aria-label="anchor" href="#example-on-page-12-upper-panel"></a> +</h3> <div class="sourceCode" id="cb62"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">p12a</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p12a"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></code></pre></div> -<pre><code>## Warning in summary.mkinfit(x): Could not calculate correlation; no covariance -## matrix</code></pre> -<pre><code>## Warning in sqrt(diag(covar)): NaNs produced</code></pre> -<pre><code>## Warning in sqrt(diag(covar_notrans)): NaNs produced</code></pre> -<pre><code>## Warning in sqrt(1/diag(V)): NaNs produced</code></pre> -<pre><code>## Warning in cov2cor(ans$covar): diag(.) had 0 or NA entries; non-finite result is -## doubtful</code></pre> -<pre><code>## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</code></pre> -<pre><code>## The half-life obtained from the IORE model may be used</code></pre> +<code class="sourceCode R"><span><span class="va">p12a</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p12a"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Warning in summary.mkinfit(x): Could not calculate correlation; no covariance</span></span> +<span><span class="co">## matrix</span></span></code></pre> +<pre><code><span><span class="co">## Warning in sqrt(diag(covar)): NaNs produced</span></span></code></pre> +<pre><code><span><span class="co">## Warning in sqrt(diag(covar_notrans)): NaNs produced</span></span></code></pre> +<pre><code><span><span class="co">## Warning in sqrt(1/diag(V)): NaNs produced</span></span></code></pre> +<pre><code><span><span class="co">## Warning in cov2cor(ans$covar): diag(.) had 0 or NA entries; non-finite result is</span></span> +<span><span class="co">## doubtful</span></span></code></pre> +<pre><code><span><span class="co">## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</span></span></code></pre> +<pre><code><span><span class="co">## The half-life obtained from the IORE model may be used</span></span></code></pre> <div class="sourceCode" id="cb70"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/plot-SaemixObject-method.html">plot</a></span><span class="op">(</span><span class="va">p12a</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">p12a</span><span class="op">)</span></span></code></pre></div> <p><img src="NAFTA_examples_files/figure-html/p12a-1.png" width="700"></p> <div class="sourceCode" id="cb71"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/r/base/print.html">print</a></span><span class="op">(</span><span class="va">p12a</span><span class="op">)</span></code></pre></div> -<pre><code>## Sums of squares: -## SFO IORE DFOP -## 695.4440 220.0685 695.4440 -## -## Critical sum of squares for checking the SFO model: -## [1] 270.4679 -## -## Parameters: -## $SFO -## Estimate Pr(>t) Lower Upper -## parent_0 100.521 8.75e-12 92.461 108.581 -## k_parent 0.124 3.61e-08 0.104 0.148 -## sigma 7.048 1.28e-04 4.116 9.980 -## -## $IORE -## Estimate Pr(>t) Lower Upper -## parent_0 96.823 NA NA NA -## k__iore_parent 2.436 NA NA NA -## N_parent 0.263 NA NA NA -## sigma 3.965 NA NA NA -## -## $DFOP -## Estimate Pr(>t) Lower Upper -## parent_0 100.521 2.74e-10 92.2366 108.805 -## k1 0.124 2.53e-05 0.0908 0.170 -## k2 0.124 2.52e-02 0.0456 0.339 -## g 0.793 NaN NA NA -## sigma 7.048 2.50e-04 4.0349 10.061 -## -## -## DTx values: -## DT50 DT90 DT50_rep -## SFO 5.58 18.5 5.58 -## IORE 6.49 13.2 3.99 -## DFOP 5.58 18.5 5.58 -## -## Representative half-life: -## [1] 3.99</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span><span class="va">p12a</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Sums of squares:</span></span> +<span><span class="co">## SFO IORE DFOP </span></span> +<span><span class="co">## 695.4440 220.0685 695.4440 </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Critical sum of squares for checking the SFO model:</span></span> +<span><span class="co">## [1] 270.4679</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Parameters:</span></span> +<span><span class="co">## $SFO</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 100.521 8.75e-12 92.461 108.581</span></span> +<span><span class="co">## k_parent 0.124 3.61e-08 0.104 0.148</span></span> +<span><span class="co">## sigma 7.048 1.28e-04 4.116 9.980</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $IORE</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 96.823 NA NA NA</span></span> +<span><span class="co">## k__iore_parent 2.436 NA NA NA</span></span> +<span><span class="co">## N_parent 0.263 NA NA NA</span></span> +<span><span class="co">## sigma 3.965 NA NA NA</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $DFOP</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 100.521 2.74e-10 92.2366 108.805</span></span> +<span><span class="co">## k1 0.124 2.53e-05 0.0908 0.170</span></span> +<span><span class="co">## k2 0.124 2.52e-02 0.0456 0.339</span></span> +<span><span class="co">## g 0.793 NaN NA NA</span></span> +<span><span class="co">## sigma 7.048 2.50e-04 4.0349 10.061</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## DTx values:</span></span> +<span><span class="co">## DT50 DT90 DT50_rep</span></span> +<span><span class="co">## SFO 5.58 18.5 5.58</span></span> +<span><span class="co">## IORE 6.49 13.2 3.99</span></span> +<span><span class="co">## DFOP 5.58 18.5 5.58</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Representative half-life:</span></span> +<span><span class="co">## [1] 3.99</span></span></code></pre> </div> -<div id="example-on-page-12-lower-panel" class="section level2"> -<h2 class="hasAnchor"> -<a href="#example-on-page-12-lower-panel" class="anchor"></a>Example on page 12, lower panel</h2> +<div class="section level3"> +<h3 id="example-on-page-12-lower-panel">Example on page 12, lower panel<a class="anchor" aria-label="anchor" href="#example-on-page-12-lower-panel"></a> +</h3> <div class="sourceCode" id="cb73"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">p12b</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p12b"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></code></pre></div> -<pre><code>## Warning in qt(alpha/2, rdf): NaNs produced</code></pre> -<pre><code>## Warning in qt(1 - alpha/2, rdf): NaNs produced</code></pre> -<pre><code>## Warning in sqrt(diag(covar_notrans)): NaNs produced</code></pre> -<pre><code>## Warning in pt(abs(tval), rdf, lower.tail = FALSE): NaNs produced</code></pre> -<pre><code>## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</code></pre> -<pre><code>## The half-life obtained from the IORE model may be used</code></pre> +<code class="sourceCode R"><span><span class="va">p12b</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p12b"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Warning in qt(alpha/2, rdf): NaNs produced</span></span></code></pre> +<pre><code><span><span class="co">## Warning in qt(1 - alpha/2, rdf): NaNs produced</span></span></code></pre> +<pre><code><span><span class="co">## Warning in sqrt(diag(covar_notrans)): NaNs produced</span></span></code></pre> +<pre><code><span><span class="co">## Warning in pt(abs(tval), rdf, lower.tail = FALSE): NaNs produced</span></span></code></pre> +<pre><code><span><span class="co">## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</span></span></code></pre> +<pre><code><span><span class="co">## The half-life obtained from the IORE model may be used</span></span></code></pre> <div class="sourceCode" id="cb80"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/plot-SaemixObject-method.html">plot</a></span><span class="op">(</span><span class="va">p12b</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">p12b</span><span class="op">)</span></span></code></pre></div> <p><img src="NAFTA_examples_files/figure-html/p12b-1.png" width="700"></p> <div class="sourceCode" id="cb81"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/r/base/print.html">print</a></span><span class="op">(</span><span class="va">p12b</span><span class="op">)</span></code></pre></div> -<pre><code>## Sums of squares: -## SFO IORE DFOP -## 58.90242 19.06353 58.90242 -## -## Critical sum of squares for checking the SFO model: -## [1] 51.51756 -## -## Parameters: -## $SFO -## Estimate Pr(>t) Lower Upper -## parent_0 97.6840 0.00039 85.9388 109.4292 -## k_parent 0.0589 0.00261 0.0431 0.0805 -## sigma 3.4323 0.04356 -1.2377 8.1023 -## -## $IORE -## Estimate Pr(>t) Lower Upper -## parent_0 95.523 0.0055 74.539157 116.51 -## k__iore_parent 0.333 0.1433 0.000717 154.57 -## N_parent 0.568 0.0677 -0.989464 2.13 -## sigma 1.953 0.0975 -5.893100 9.80 -## -## $DFOP -## Estimate Pr(>t) Lower Upper -## parent_0 97.6840 NaN NaN NaN -## k1 0.0589 NaN NA NA -## k2 0.0589 NaN NA NA -## g 0.6473 NaN NA NA -## sigma 3.4323 NaN NaN NaN -## -## -## DTx values: -## DT50 DT90 DT50_rep -## SFO 11.8 39.1 11.80 -## IORE 12.9 31.4 9.46 -## DFOP 11.8 39.1 11.80 -## -## Representative half-life: -## [1] 9.46</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span><span class="va">p12b</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Sums of squares:</span></span> +<span><span class="co">## SFO IORE DFOP </span></span> +<span><span class="co">## 58.90242 19.06353 58.90242 </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Critical sum of squares for checking the SFO model:</span></span> +<span><span class="co">## [1] 51.51756</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Parameters:</span></span> +<span><span class="co">## $SFO</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 97.6840 0.00039 85.9388 109.4292</span></span> +<span><span class="co">## k_parent 0.0589 0.00261 0.0431 0.0805</span></span> +<span><span class="co">## sigma 3.4323 0.04356 -1.2377 8.1023</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $IORE</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 95.523 0.0055 74.539157 116.51</span></span> +<span><span class="co">## k__iore_parent 0.333 0.1433 0.000717 154.57</span></span> +<span><span class="co">## N_parent 0.568 0.0677 -0.989464 2.13</span></span> +<span><span class="co">## sigma 1.953 0.0975 -5.893100 9.80</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $DFOP</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 97.6840 NaN NaN NaN</span></span> +<span><span class="co">## k1 0.0589 NaN NA NA</span></span> +<span><span class="co">## k2 0.0589 NaN NA NA</span></span> +<span><span class="co">## g 0.6473 NaN NA NA</span></span> +<span><span class="co">## sigma 3.4323 NaN NaN NaN</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## DTx values:</span></span> +<span><span class="co">## DT50 DT90 DT50_rep</span></span> +<span><span class="co">## SFO 11.8 39.1 11.80</span></span> +<span><span class="co">## IORE 12.9 31.4 9.46</span></span> +<span><span class="co">## DFOP 11.8 39.1 11.80</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Representative half-life:</span></span> +<span><span class="co">## [1] 9.46</span></span></code></pre> </div> -<div id="example-on-page-13" class="section level2"> -<h2 class="hasAnchor"> -<a href="#example-on-page-13" class="anchor"></a>Example on page 13</h2> +<div class="section level3"> +<h3 id="example-on-page-13">Example on page 13<a class="anchor" aria-label="anchor" href="#example-on-page-13"></a> +</h3> <div class="sourceCode" id="cb83"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">p13</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p13"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></code></pre></div> -<pre><code>## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</code></pre> -<pre><code>## The half-life obtained from the IORE model may be used</code></pre> +<code class="sourceCode R"><span><span class="va">p13</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p13"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</span></span></code></pre> +<pre><code><span><span class="co">## The half-life obtained from the IORE model may be used</span></span></code></pre> <div class="sourceCode" id="cb86"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/plot-SaemixObject-method.html">plot</a></span><span class="op">(</span><span class="va">p13</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">p13</span><span class="op">)</span></span></code></pre></div> <p><img src="NAFTA_examples_files/figure-html/p13-1.png" width="700"></p> <div class="sourceCode" id="cb87"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/r/base/print.html">print</a></span><span class="op">(</span><span class="va">p13</span><span class="op">)</span></code></pre></div> -<pre><code>## Sums of squares: -## SFO IORE DFOP -## 174.5971 142.3951 174.5971 -## -## Critical sum of squares for checking the SFO model: -## [1] 172.131 -## -## Parameters: -## $SFO -## Estimate Pr(>t) Lower Upper -## parent_0 92.73500 5.99e-17 89.61936 95.85065 -## k_parent 0.00258 2.42e-09 0.00223 0.00299 -## sigma 3.41172 7.07e-05 2.05455 4.76888 -## -## $IORE -## Estimate Pr(>t) Lower Upper -## parent_0 91.6016 6.34e-16 88.53086 94.672 -## k__iore_parent 0.0396 2.36e-01 0.00207 0.759 -## N_parent 0.3541 1.46e-01 -0.35153 1.060 -## sigma 3.0811 9.64e-05 1.84296 4.319 -## -## $DFOP -## Estimate Pr(>t) Lower Upper -## parent_0 92.73500 NA 8.95e+01 95.92118 -## k1 0.00258 NA 4.14e-04 0.01611 -## k2 0.00258 NA 1.74e-03 0.00383 -## g 0.16452 NA 0.00e+00 1.00000 -## sigma 3.41172 NA 2.02e+00 4.79960 -## -## -## DTx values: -## DT50 DT90 DT50_rep -## SFO 269 892 269 -## IORE 261 560 169 -## DFOP 269 892 269 -## -## Representative half-life: -## [1] 168.51</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span><span class="va">p13</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Sums of squares:</span></span> +<span><span class="co">## SFO IORE DFOP </span></span> +<span><span class="co">## 174.5971 142.3951 174.5971 </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Critical sum of squares for checking the SFO model:</span></span> +<span><span class="co">## [1] 172.131</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Parameters:</span></span> +<span><span class="co">## $SFO</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 92.73500 5.99e-17 89.61936 95.85065</span></span> +<span><span class="co">## k_parent 0.00258 2.42e-09 0.00223 0.00299</span></span> +<span><span class="co">## sigma 3.41172 7.07e-05 2.05455 4.76888</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $IORE</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 91.6016 6.34e-16 88.53086 94.672</span></span> +<span><span class="co">## k__iore_parent 0.0396 2.36e-01 0.00207 0.759</span></span> +<span><span class="co">## N_parent 0.3541 1.46e-01 -0.35153 1.060</span></span> +<span><span class="co">## sigma 3.0811 9.64e-05 1.84296 4.319</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $DFOP</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 92.73500 NA 8.95e+01 95.92118</span></span> +<span><span class="co">## k1 0.00258 NA 4.14e-04 0.01611</span></span> +<span><span class="co">## k2 0.00258 NA 1.74e-03 0.00383</span></span> +<span><span class="co">## g 0.16452 NA 0.00e+00 1.00000</span></span> +<span><span class="co">## sigma 3.41172 NA 2.02e+00 4.79960</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## DTx values:</span></span> +<span><span class="co">## DT50 DT90 DT50_rep</span></span> +<span><span class="co">## SFO 269 892 269</span></span> +<span><span class="co">## IORE 261 560 169</span></span> +<span><span class="co">## DFOP 269 892 269</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Representative half-life:</span></span> +<span><span class="co">## [1] 168.51</span></span></code></pre> </div> </div> -<div id="dt50-not-observed-in-the-study-and-dfop-problems-in-pestdf" class="section level1"> -<h1 class="hasAnchor"> -<a href="#dt50-not-observed-in-the-study-and-dfop-problems-in-pestdf" class="anchor"></a>DT50 not observed in the study and DFOP problems in PestDF</h1> +<div class="section level2"> +<h2 id="dt50-not-observed-in-the-study-and-dfop-problems-in-pestdf">DT50 not observed in the study and DFOP problems in PestDF<a class="anchor" aria-label="anchor" href="#dt50-not-observed-in-the-study-and-dfop-problems-in-pestdf"></a> +</h2> <div class="sourceCode" id="cb89"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">p14</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p14"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></code></pre></div> -<pre><code>## Warning in sqrt(diag(covar)): NaNs produced</code></pre> -<pre><code>## Warning in sqrt(1/diag(V)): NaNs produced</code></pre> -<pre><code>## Warning in cov2cor(ans$covar): diag(.) had 0 or NA entries; non-finite result is -## doubtful</code></pre> -<pre><code>## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</code></pre> -<pre><code>## The half-life obtained from the IORE model may be used</code></pre> +<code class="sourceCode R"><span><span class="va">p14</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p14"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Warning in sqrt(diag(covar)): NaNs produced</span></span></code></pre> +<pre><code><span><span class="co">## Warning in sqrt(1/diag(V)): NaNs produced</span></span></code></pre> +<pre><code><span><span class="co">## Warning in cov2cor(ans$covar): diag(.) had 0 or NA entries; non-finite result is</span></span> +<span><span class="co">## doubtful</span></span></code></pre> +<pre><code><span><span class="co">## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</span></span></code></pre> +<pre><code><span><span class="co">## The half-life obtained from the IORE model may be used</span></span></code></pre> <div class="sourceCode" id="cb95"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/plot-SaemixObject-method.html">plot</a></span><span class="op">(</span><span class="va">p14</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">p14</span><span class="op">)</span></span></code></pre></div> <p><img src="NAFTA_examples_files/figure-html/p14-1.png" width="700"></p> <div class="sourceCode" id="cb96"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/r/base/print.html">print</a></span><span class="op">(</span><span class="va">p14</span><span class="op">)</span></code></pre></div> -<pre><code>## Sums of squares: -## SFO IORE DFOP -## 48.43249 28.67746 27.26248 -## -## Critical sum of squares for checking the SFO model: -## [1] 32.83337 -## -## Parameters: -## $SFO -## Estimate Pr(>t) Lower Upper -## parent_0 99.47124 2.06e-30 98.42254 1.01e+02 -## k_parent 0.00279 3.75e-15 0.00256 3.04e-03 -## sigma 1.55616 3.81e-06 1.03704 2.08e+00 -## -## $IORE -## Estimate Pr(>t) Lower Upper -## parent_0 1.00e+02 NA NaN NaN -## k__iore_parent 9.44e-08 NA NaN NaN -## N_parent 3.31e+00 NA NaN NaN -## sigma 1.20e+00 NA 0.796 1.6 -## -## $DFOP -## Estimate Pr(>t) Lower Upper -## parent_0 1.00e+02 2.96e-28 99.40280 101.2768 -## k1 9.53e-03 1.20e-01 0.00638 0.0143 -## k2 6.08e-12 5.00e-01 0.00000 Inf -## g 3.98e-01 2.19e-01 0.30481 0.4998 -## sigma 1.17e+00 7.68e-06 0.77406 1.5610 -## -## -## DTx values: -## DT50 DT90 DT50_rep -## SFO 2.48e+02 8.25e+02 2.48e+02 -## IORE 4.34e+02 2.22e+04 6.70e+03 -## DFOP 3.05e+10 2.95e+11 1.14e+11 -## -## Representative half-life: -## [1] 6697.44</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span><span class="va">p14</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Sums of squares:</span></span> +<span><span class="co">## SFO IORE DFOP </span></span> +<span><span class="co">## 48.43249 28.67746 27.26248 </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Critical sum of squares for checking the SFO model:</span></span> +<span><span class="co">## [1] 32.83337</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Parameters:</span></span> +<span><span class="co">## $SFO</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 99.47124 2.06e-30 98.42254 1.01e+02</span></span> +<span><span class="co">## k_parent 0.00279 3.75e-15 0.00256 3.04e-03</span></span> +<span><span class="co">## sigma 1.55616 3.81e-06 1.03704 2.08e+00</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $IORE</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 1.00e+02 NA NaN NaN</span></span> +<span><span class="co">## k__iore_parent 9.44e-08 NA NaN NaN</span></span> +<span><span class="co">## N_parent 3.31e+00 NA NaN NaN</span></span> +<span><span class="co">## sigma 1.20e+00 NA 0.796 1.6</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $DFOP</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 1.00e+02 2.96e-28 99.40280 101.2768</span></span> +<span><span class="co">## k1 9.53e-03 1.20e-01 0.00638 0.0143</span></span> +<span><span class="co">## k2 6.08e-12 5.00e-01 0.00000 Inf</span></span> +<span><span class="co">## g 3.98e-01 2.19e-01 0.30481 0.4998</span></span> +<span><span class="co">## sigma 1.17e+00 7.68e-06 0.77406 1.5610</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## DTx values:</span></span> +<span><span class="co">## DT50 DT90 DT50_rep</span></span> +<span><span class="co">## SFO 2.48e+02 8.25e+02 2.48e+02</span></span> +<span><span class="co">## IORE 4.34e+02 2.22e+04 6.70e+03</span></span> +<span><span class="co">## DFOP 3.05e+10 2.95e+11 1.14e+11</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Representative half-life:</span></span> +<span><span class="co">## [1] 6697.44</span></span></code></pre> <p>The slower rate constant reported by PestDF is negative, which is not physically realistic, and not possible in mkin. The other fits give the same results in mkin and PestDF.</p> </div> -<div id="n-is-less-than-1-and-dfop-fraction-parameter-is-below-zero" class="section level1"> -<h1 class="hasAnchor"> -<a href="#n-is-less-than-1-and-dfop-fraction-parameter-is-below-zero" class="anchor"></a>N is less than 1 and DFOP fraction parameter is below zero</h1> +<div class="section level2"> +<h2 id="n-is-less-than-1-and-dfop-fraction-parameter-is-below-zero">N is less than 1 and DFOP fraction parameter is below zero<a class="anchor" aria-label="anchor" href="#n-is-less-than-1-and-dfop-fraction-parameter-is-below-zero"></a> +</h2> <div class="sourceCode" id="cb98"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">p15a</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p15a"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></code></pre></div> -<pre><code>## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</code></pre> -<pre><code>## The half-life obtained from the IORE model may be used</code></pre> +<code class="sourceCode R"><span><span class="va">p15a</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p15a"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</span></span></code></pre> +<pre><code><span><span class="co">## The half-life obtained from the IORE model may be used</span></span></code></pre> <div class="sourceCode" id="cb101"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/plot-SaemixObject-method.html">plot</a></span><span class="op">(</span><span class="va">p15a</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">p15a</span><span class="op">)</span></span></code></pre></div> <p><img src="NAFTA_examples_files/figure-html/p15a-1.png" width="700"></p> <div class="sourceCode" id="cb102"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/r/base/print.html">print</a></span><span class="op">(</span><span class="va">p15a</span><span class="op">)</span></code></pre></div> -<pre><code>## Sums of squares: -## SFO IORE DFOP -## 245.5248 135.0132 245.5248 -## -## Critical sum of squares for checking the SFO model: -## [1] 165.9335 -## -## Parameters: -## $SFO -## Estimate Pr(>t) Lower Upper -## parent_0 97.96751 2.00e-15 94.32049 101.615 -## k_parent 0.00952 4.93e-09 0.00824 0.011 -## sigma 4.18778 1.28e-04 2.44588 5.930 -## -## $IORE -## Estimate Pr(>t) Lower Upper -## parent_0 95.874 2.94e-15 92.937 98.811 -## k__iore_parent 0.629 2.11e-01 0.044 8.982 -## N_parent 0.000 5.00e-01 -0.642 0.642 -## sigma 3.105 1.78e-04 1.795 4.416 -## -## $DFOP -## Estimate Pr(>t) Lower Upper -## parent_0 97.96751 2.85e-13 94.21913 101.7159 -## k1 0.00952 6.28e-02 0.00250 0.0363 -## k2 0.00952 1.27e-04 0.00646 0.0140 -## g 0.21241 5.00e-01 0.00000 1.0000 -## sigma 4.18778 2.50e-04 2.39747 5.9781 -## -## -## DTx values: -## DT50 DT90 DT50_rep -## SFO 72.8 242 72.8 -## IORE 76.3 137 41.3 -## DFOP 72.8 242 72.8 -## -## Representative half-life: -## [1] 41.33</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span><span class="va">p15a</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Sums of squares:</span></span> +<span><span class="co">## SFO IORE DFOP </span></span> +<span><span class="co">## 245.5248 135.0132 245.5248 </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Critical sum of squares for checking the SFO model:</span></span> +<span><span class="co">## [1] 165.9335</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Parameters:</span></span> +<span><span class="co">## $SFO</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 97.96751 2.00e-15 94.32049 101.615</span></span> +<span><span class="co">## k_parent 0.00952 4.93e-09 0.00824 0.011</span></span> +<span><span class="co">## sigma 4.18778 1.28e-04 2.44588 5.930</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $IORE</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 95.874 2.94e-15 92.937 98.811</span></span> +<span><span class="co">## k__iore_parent 0.629 2.11e-01 0.044 8.982</span></span> +<span><span class="co">## N_parent 0.000 5.00e-01 -0.642 0.642</span></span> +<span><span class="co">## sigma 3.105 1.78e-04 1.795 4.416</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $DFOP</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 97.96751 2.85e-13 94.21913 101.7159</span></span> +<span><span class="co">## k1 0.00952 6.28e-02 0.00250 0.0363</span></span> +<span><span class="co">## k2 0.00952 1.27e-04 0.00646 0.0140</span></span> +<span><span class="co">## g 0.21241 5.00e-01 0.00000 1.0000</span></span> +<span><span class="co">## sigma 4.18778 2.50e-04 2.39747 5.9781</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## DTx values:</span></span> +<span><span class="co">## DT50 DT90 DT50_rep</span></span> +<span><span class="co">## SFO 72.8 242 72.8</span></span> +<span><span class="co">## IORE 76.3 137 41.3</span></span> +<span><span class="co">## DFOP 72.8 242 72.8</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Representative half-life:</span></span> +<span><span class="co">## [1] 41.33</span></span></code></pre> <div class="sourceCode" id="cb104"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">p15b</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p15b"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></code></pre></div> -<pre><code>## Warning in sqrt(diag(covar)): NaNs produced</code></pre> -<pre><code>## Warning in sqrt(1/diag(V)): NaNs produced</code></pre> -<pre><code>## Warning in cov2cor(ans$covar): diag(.) had 0 or NA entries; non-finite result is -## doubtful</code></pre> -<pre><code>## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</code></pre> -<pre><code>## The half-life obtained from the IORE model may be used</code></pre> +<code class="sourceCode R"><span><span class="va">p15b</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p15b"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Warning in sqrt(diag(covar)): NaNs produced</span></span></code></pre> +<pre><code><span><span class="co">## Warning in sqrt(1/diag(V)): NaNs produced</span></span></code></pre> +<pre><code><span><span class="co">## Warning in cov2cor(ans$covar): diag(.) had 0 or NA entries; non-finite result is</span></span> +<span><span class="co">## doubtful</span></span></code></pre> +<pre><code><span><span class="co">## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</span></span></code></pre> +<pre><code><span><span class="co">## The half-life obtained from the IORE model may be used</span></span></code></pre> <div class="sourceCode" id="cb110"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/plot-SaemixObject-method.html">plot</a></span><span class="op">(</span><span class="va">p15b</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">p15b</span><span class="op">)</span></span></code></pre></div> <p><img src="NAFTA_examples_files/figure-html/p15b-1.png" width="700"></p> <div class="sourceCode" id="cb111"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/r/base/print.html">print</a></span><span class="op">(</span><span class="va">p15b</span><span class="op">)</span></code></pre></div> -<pre><code>## Sums of squares: -## SFO IORE DFOP -## 106.91629 68.55574 106.91629 -## -## Critical sum of squares for checking the SFO model: -## [1] 84.25618 -## -## Parameters: -## $SFO -## Estimate Pr(>t) Lower Upper -## parent_0 1.01e+02 3.06e-17 98.31594 1.03e+02 -## k_parent 4.86e-03 2.48e-10 0.00435 5.42e-03 -## sigma 2.76e+00 1.28e-04 1.61402 3.91e+00 -## -## $IORE -## Estimate Pr(>t) Lower Upper -## parent_0 99.83 1.81e-16 97.51349 102.14 -## k__iore_parent 0.38 3.22e-01 0.00352 41.05 -## N_parent 0.00 5.00e-01 -1.07696 1.08 -## sigma 2.21 2.57e-04 1.23245 3.19 -## -## $DFOP -## Estimate Pr(>t) Lower Upper -## parent_0 1.01e+02 NA 9.82e+01 1.04e+02 -## k1 4.86e-03 NA 8.63e-04 2.73e-02 -## k2 4.86e-03 NA 3.21e-03 7.35e-03 -## g 1.88e-01 NA NA NA -## sigma 2.76e+00 NA 1.58e+00 3.94e+00 -## -## -## DTx values: -## DT50 DT90 DT50_rep -## SFO 143 474 143.0 -## IORE 131 236 71.2 -## DFOP 143 474 143.0 -## -## Representative half-life: -## [1] 71.18</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span><span class="va">p15b</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Sums of squares:</span></span> +<span><span class="co">## SFO IORE DFOP </span></span> +<span><span class="co">## 106.91629 68.55574 106.91629 </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Critical sum of squares for checking the SFO model:</span></span> +<span><span class="co">## [1] 84.25618</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Parameters:</span></span> +<span><span class="co">## $SFO</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 1.01e+02 3.06e-17 98.31594 1.03e+02</span></span> +<span><span class="co">## k_parent 4.86e-03 2.48e-10 0.00435 5.42e-03</span></span> +<span><span class="co">## sigma 2.76e+00 1.28e-04 1.61402 3.91e+00</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $IORE</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 99.83 1.81e-16 97.51349 102.14</span></span> +<span><span class="co">## k__iore_parent 0.38 3.22e-01 0.00352 41.05</span></span> +<span><span class="co">## N_parent 0.00 5.00e-01 -1.07696 1.08</span></span> +<span><span class="co">## sigma 2.21 2.57e-04 1.23245 3.19</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $DFOP</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 1.01e+02 NA 9.82e+01 1.04e+02</span></span> +<span><span class="co">## k1 4.86e-03 NA 8.63e-04 2.73e-02</span></span> +<span><span class="co">## k2 4.86e-03 NA 3.21e-03 7.35e-03</span></span> +<span><span class="co">## g 1.88e-01 NA NA NA</span></span> +<span><span class="co">## sigma 2.76e+00 NA 1.58e+00 3.94e+00</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## DTx values:</span></span> +<span><span class="co">## DT50 DT90 DT50_rep</span></span> +<span><span class="co">## SFO 143 474 143.0</span></span> +<span><span class="co">## IORE 131 236 71.2</span></span> +<span><span class="co">## DFOP 143 474 143.0</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Representative half-life:</span></span> +<span><span class="co">## [1] 71.18</span></span></code></pre> <p>In mkin, only the IORE fit is affected (deemed unrealistic), as the fraction parameter of the DFOP model is restricted to the interval between 0 and 1 in mkin. The SFO fits give the same results for both mkin and PestDF.</p> </div> -<div id="the-dfop-fraction-parameter-is-greater-than-1" class="section level1"> -<h1 class="hasAnchor"> -<a href="#the-dfop-fraction-parameter-is-greater-than-1" class="anchor"></a>The DFOP fraction parameter is greater than 1</h1> +<div class="section level2"> +<h2 id="the-dfop-fraction-parameter-is-greater-than-1">The DFOP fraction parameter is greater than 1<a class="anchor" aria-label="anchor" href="#the-dfop-fraction-parameter-is-greater-than-1"></a> +</h2> <div class="sourceCode" id="cb113"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="va">p16</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p16"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></code></pre></div> -<pre><code>## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</code></pre> -<pre><code>## The representative half-life of the IORE model is longer than the one corresponding</code></pre> -<pre><code>## to the terminal degradation rate found with the DFOP model.</code></pre> -<pre><code>## The representative half-life obtained from the DFOP model may be used</code></pre> +<code class="sourceCode R"><span><span class="va">p16</span> <span class="op"><-</span> <span class="fu"><a href="../../reference/nafta.html">nafta</a></span><span class="op">(</span><span class="va">NAFTA_SOP_Attachment</span><span class="op">[[</span><span class="st">"p16"</span><span class="op">]</span><span class="op">]</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## The SFO model is rejected as S_SFO is equal or higher than the critical value S_c</span></span></code></pre> +<pre><code><span><span class="co">## The representative half-life of the IORE model is longer than the one corresponding</span></span></code></pre> +<pre><code><span><span class="co">## to the terminal degradation rate found with the DFOP model.</span></span></code></pre> +<pre><code><span><span class="co">## The representative half-life obtained from the DFOP model may be used</span></span></code></pre> <div class="sourceCode" id="cb118"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/plot-SaemixObject-method.html">plot</a></span><span class="op">(</span><span class="va">p16</span><span class="op">)</span></code></pre></div> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">p16</span><span class="op">)</span></span></code></pre></div> <p><img src="NAFTA_examples_files/figure-html/p16-1.png" width="700"></p> <div class="sourceCode" id="cb119"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span class="fu"><a href="https://rdrr.io/r/base/print.html">print</a></span><span class="op">(</span><span class="va">p16</span><span class="op">)</span></code></pre></div> -<pre><code>## Sums of squares: -## SFO IORE DFOP -## 3831.804 2062.008 1550.980 -## -## Critical sum of squares for checking the SFO model: -## [1] 2247.348 -## -## Parameters: -## $SFO -## Estimate Pr(>t) Lower Upper -## parent_0 71.953 2.33e-13 60.509 83.40 -## k_parent 0.159 4.86e-05 0.102 0.25 -## sigma 11.302 1.25e-08 8.308 14.30 -## -## $IORE -## Estimate Pr(>t) Lower Upper -## parent_0 8.74e+01 2.48e-16 7.72e+01 97.52972 -## k__iore_parent 4.55e-04 2.16e-01 3.48e-05 0.00595 -## N_parent 2.70e+00 1.21e-08 1.99e+00 3.40046 -## sigma 8.29e+00 1.61e-08 6.09e+00 10.49062 -## -## $DFOP -## Estimate Pr(>t) Lower Upper -## parent_0 88.5333 7.40e-18 79.9836 97.083 -## k1 18.8461 5.00e-01 0.0000 Inf -## k2 0.0776 1.41e-05 0.0518 0.116 -## g 0.4733 1.41e-09 0.3674 0.582 -## sigma 7.1902 2.11e-08 5.2785 9.102 -## -## -## DTx values: -## DT50 DT90 DT50_rep -## SFO 4.35 14.4 4.35 -## IORE 1.48 32.1 9.67 -## DFOP 0.67 21.4 8.93 -## -## Representative half-life: -## [1] 8.93</code></pre> +<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span><span class="va">p16</span><span class="op">)</span></span></code></pre></div> +<pre><code><span><span class="co">## Sums of squares:</span></span> +<span><span class="co">## SFO IORE DFOP </span></span> +<span><span class="co">## 3831.804 2062.008 1550.980 </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Critical sum of squares for checking the SFO model:</span></span> +<span><span class="co">## [1] 2247.348</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Parameters:</span></span> +<span><span class="co">## $SFO</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 71.953 2.33e-13 60.509 83.40</span></span> +<span><span class="co">## k_parent 0.159 4.86e-05 0.102 0.25</span></span> +<span><span class="co">## sigma 11.302 1.25e-08 8.308 14.30</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $IORE</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 8.74e+01 2.48e-16 7.72e+01 97.52972</span></span> +<span><span class="co">## k__iore_parent 4.55e-04 2.16e-01 3.48e-05 0.00595</span></span> +<span><span class="co">## N_parent 2.70e+00 1.21e-08 1.99e+00 3.40046</span></span> +<span><span class="co">## sigma 8.29e+00 1.61e-08 6.09e+00 10.49062</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## $DFOP</span></span> +<span><span class="co">## Estimate Pr(>t) Lower Upper</span></span> +<span><span class="co">## parent_0 88.5333 7.40e-18 79.9836 97.083</span></span> +<span><span class="co">## k1 18.8461 5.00e-01 0.0000 Inf</span></span> +<span><span class="co">## k2 0.0776 1.41e-05 0.0518 0.116</span></span> +<span><span class="co">## g 0.4733 1.41e-09 0.3674 0.582</span></span> +<span><span class="co">## sigma 7.1902 2.11e-08 5.2785 9.102</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## </span></span> +<span><span class="co">## DTx values:</span></span> +<span><span class="co">## DT50 DT90 DT50_rep</span></span> +<span><span class="co">## SFO 4.35 14.4 4.35</span></span> +<span><span class="co">## IORE 1.48 32.1 9.67</span></span> +<span><span class="co">## DFOP 0.67 21.4 8.93</span></span> +<span><span class="co">## </span></span> +<span><span class="co">## Representative half-life:</span></span> +<span><span class="co">## [1] 8.93</span></span></code></pre> <p>In PestDF, the DFOP fit seems to have stuck in a local minimum, as mkin finds a solution with a much lower <span class="math inline">\(\chi^2\)</span> error level. As the half-life from the slower rate constant of the DFOP model is larger than the IORE derived half-life, the NAFTA recommendation obtained with mkin is to use the DFOP representative half-life of 8.9 days.</p> </div> -<div id="conclusions" class="section level1"> -<h1 class="hasAnchor"> -<a href="#conclusions" class="anchor"></a>Conclusions</h1> +<div class="section level2"> +<h2 id="conclusions">Conclusions<a class="anchor" aria-label="anchor" href="#conclusions"></a> +</h2> <p>The results obtained with mkin deviate from the results obtained with PestDF either in cases where one of the interpretive rules would apply, i.e. the IORE parameter N is less than one or the DFOP k values obtained with PestDF are equal to the SFO k values, or in cases where the DFOP model did not converge, which often lead to negative rate constants returned by PestDF.</p> <p>Therefore, mkin appears to suitable for kinetic evaluations according to the NAFTA guidance.</p> </div> -<div id="references" class="section level1 unnumbered"> -<h1 class="hasAnchor"> -<a href="#references" class="anchor"></a>References</h1> +<div class="section level2"> +<h2 class="unnumbered" id="references">References<a class="anchor" aria-label="anchor" href="#references"></a> +</h2> <div id="refs" class="references hanging-indent"> <div id="ref-usepa2015"> <p>US EPA. 2015. “Standard Operating Procedure for Using the NAFTA Guidance to Calculate Representative Half-Life Values and Characterizing Pesticide Degradation.”</p> @@ -1016,11 +1027,13 @@ <footer><div class="copyright"> - <p>Developed by Johannes Ranke.</p> + <p></p> +<p>Developed by Johannes Ranke.</p> </div> <div class="pkgdown"> - <p>Site built with <a href="https://pkgdown.r-lib.org/">pkgdown</a> 1.6.1.</p> + <p></p> +<p>Site built with <a href="https://pkgdown.r-lib.org/" class="external-link">pkgdown</a> 2.0.6.</p> </div> </footer> @@ -1029,5 +1042,7 @@ + + </body> </html> diff --git 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b/docs/dev/articles/web_only/benchmarks.html @@ -34,7 +34,7 @@ </button> <span class="navbar-brand"> <a class="navbar-link" href="../../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.2.0</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.2.2</span> </span> </div> @@ -112,7 +112,7 @@ <h1 data-toc-skip>Benchmark timings for mkin</h1> <h4 data-toc-skip class="author">Johannes Ranke</h4> - <h4 data-toc-skip class="date">Last change 14 July 2022 (rebuilt 2022-11-15)</h4> + <h4 data-toc-skip class="date">Last change 14 July 2022 (rebuilt 2022-11-24)</h4> <small class="dont-index">Source: <a href="https://github.com/jranke/mkin/blob/HEAD/vignettes/web_only/benchmarks.rmd" class="external-link"><code>vignettes/web_only/benchmarks.rmd</code></a></small> <div class="hidden name"><code>benchmarks.rmd</code></div> @@ -351,8 +351,16 @@ <td align="left">Ryzen 7 1700</td> <td align="left">4.2.2</td> <td align="left">1.2.0</td> -<td align="right">2.129</td> -<td align="right">3.784</td> +<td align="right">2.140</td> +<td align="right">3.774</td> +</tr> +<tr class="odd"> +<td align="left">Linux</td> +<td align="left">Ryzen 7 1700</td> +<td align="left">4.2.2</td> +<td align="left">1.2.2</td> +<td align="right">2.187</td> +<td align="right">3.851</td> </tr> </tbody> </table> @@ -530,9 +538,18 @@ <td align="left">Ryzen 7 1700</td> <td align="left">4.2.2</td> <td align="left">1.2.0</td> -<td align="right">1.559</td> -<td align="right">6.097</td> -<td align="right">2.841</td> +<td align="right">1.554</td> +<td align="right">6.193</td> +<td align="right">2.843</td> +</tr> +<tr class="odd"> +<td align="left">Linux</td> +<td align="left">Ryzen 7 1700</td> +<td align="left">4.2.2</td> +<td align="left">1.2.2</td> +<td align="right">1.585</td> +<td align="right">6.335</td> +<td align="right">3.003</td> </tr> </tbody> </table> @@ -764,12 +781,24 @@ <td align="left">Ryzen 7 1700</td> <td align="left">4.2.2</td> <td align="left">1.2.0</td> -<td align="right">0.911</td> -<td align="right">1.328</td> -<td align="right">1.519</td> -<td align="right">2.986</td> -<td align="right">1.957</td> -<td align="right">2.769</td> +<td align="right">0.913</td> +<td align="right">1.345</td> +<td align="right">1.539</td> +<td align="right">3.011</td> +<td align="right">1.987</td> +<td align="right">2.802</td> +</tr> +<tr class="odd"> +<td align="left">Linux</td> +<td align="left">Ryzen 7 1700</td> +<td align="left">4.2.2</td> +<td align="left">1.2.2</td> +<td align="right">0.935</td> +<td align="right">1.381</td> +<td align="right">1.551</td> +<td align="right">3.209</td> +<td align="right">1.976</td> +<td align="right">3.013</td> </tr> </tbody> </table> diff --git a/docs/dev/articles/web_only/compiled_models.html b/docs/dev/articles/web_only/compiled_models.html index ade86bc5..e9d80420 100644 --- a/docs/dev/articles/web_only/compiled_models.html +++ b/docs/dev/articles/web_only/compiled_models.html @@ -34,7 +34,7 @@ </button> <span class="navbar-brand"> <a class="navbar-link" href="../../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.2.0</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.2.2</span> </span> </div> @@ -78,7 +78,10 @@ <a href="../../articles/web_only/NAFTA_examples.html">Example evaluation of NAFTA SOP Attachment examples</a> </li> <li> - <a href="../../articles/web_only/benchmarks.html">Some benchmark timings</a> + <a href="../../articles/web_only/benchmarks.html">Benchmark timings for mkin</a> + </li> + <li> + <a href="../../articles/web_only/saem_benchmarks.html">Benchmark timings for saem.mmkin</a> </li> </ul> </li> @@ -109,7 +112,7 @@ <h1 data-toc-skip>Performance benefit by using compiled model definitions in mkin</h1> <h4 data-toc-skip class="author">Johannes Ranke</h4> - <h4 data-toc-skip class="date">2022-11-01</h4> + <h4 data-toc-skip class="date">2022-11-24</h4> <small class="dont-index">Source: <a href="https://github.com/jranke/mkin/blob/HEAD/vignettes/web_only/compiled_models.rmd" class="external-link"><code>vignettes/web_only/compiled_models.rmd</code></a></small> <div class="hidden name"><code>compiled_models.rmd</code></div> @@ -167,10 +170,10 @@ <span> <span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span><span class="st">"R package rbenchmark is not available"</span><span class="op">)</span></span> <span><span class="op">}</span></span></code></pre></div> <pre><code><span><span class="co">## test replications relative elapsed</span></span> -<span><span class="co">## 4 analytical 1 1.000 0.186</span></span> -<span><span class="co">## 3 deSolve, compiled 1 1.656 0.308</span></span> -<span><span class="co">## 2 Eigenvalue based 1 2.102 0.391</span></span> -<span><span class="co">## 1 deSolve, not compiled 1 38.968 7.248</span></span></code></pre> +<span><span class="co">## 4 analytical 1 1.000 0.221</span></span> +<span><span class="co">## 3 deSolve, compiled 1 1.561 0.345</span></span> +<span><span class="co">## 2 Eigenvalue based 1 1.932 0.427</span></span> +<span><span class="co">## 1 deSolve, not compiled 1 33.629 7.432</span></span></code></pre> <p>We see that using the compiled model is by more than a factor of 10 faster than using deSolve without compiled code.</p> </div> <div class="section level2"> @@ -197,10 +200,10 @@ <span><span class="op">}</span></span></code></pre></div> <pre><code><span><span class="co">## Temporary DLL for differentials generated and loaded</span></span></code></pre> <pre><code><span><span class="co">## test replications relative elapsed</span></span> -<span><span class="co">## 2 deSolve, compiled 1 1.000 0.452</span></span> -<span><span class="co">## 1 deSolve, not compiled 1 29.431 13.303</span></span></code></pre> -<p>Here we get a performance benefit of a factor of 29 using the version of the differential equation model compiled from C code!</p> -<p>This vignette was built with mkin 1.2.0 on</p> +<span><span class="co">## 2 deSolve, compiled 1 1.000 0.482</span></span> +<span><span class="co">## 1 deSolve, not compiled 1 27.865 13.431</span></span></code></pre> +<p>Here we get a performance benefit of a factor of 28 using the version of the differential equation model compiled from C code!</p> +<p>This vignette was built with mkin 1.2.2 on</p> <pre><code><span><span class="co">## R version 4.2.2 (2022-10-31)</span></span> <span><span class="co">## Platform: x86_64-pc-linux-gnu (64-bit)</span></span> <span><span class="co">## Running under: Debian GNU/Linux 11 (bullseye)</span></span></code></pre> diff --git a/docs/dev/articles/web_only/dimethenamid_2018.html b/docs/dev/articles/web_only/dimethenamid_2018.html index 60f1ab5a..ec7f54d8 100644 --- a/docs/dev/articles/web_only/dimethenamid_2018.html +++ b/docs/dev/articles/web_only/dimethenamid_2018.html @@ -34,7 +34,7 @@ </button> <span class="navbar-brand"> <a class="navbar-link" href="../../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.1.2</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.2.2</span> </span> </div> @@ -63,19 +63,25 @@ <a href="../../articles/web_only/dimethenamid_2018.html">Example evaluations of dimethenamid data from 2018 with nonlinear mixed-effects models</a> </li> <li> - <a href="../../articles/web_only/FOCUS_Z.html">Example evaluation of FOCUS Example Dataset Z</a> + <a href="../../articles/web_only/multistart.html">Short demo of the multistart method</a> </li> <li> <a href="../../articles/web_only/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> </li> <li> + <a href="../../articles/web_only/FOCUS_Z.html">Example evaluation of FOCUS Example Dataset Z</a> + </li> + <li> <a href="../../articles/twa.html">Calculation of time weighted average concentrations with mkin</a> </li> <li> <a href="../../articles/web_only/NAFTA_examples.html">Example evaluation of NAFTA SOP Attachment examples</a> </li> <li> - <a href="../../articles/web_only/benchmarks.html">Some benchmark timings</a> + <a href="../../articles/web_only/benchmarks.html">Benchmark timings for mkin</a> + </li> + <li> + <a href="../../articles/web_only/saem_benchmarks.html">Benchmark timings for saem.mmkin</a> </li> </ul> </li> @@ -106,7 +112,7 @@ <h1 data-toc-skip>Example evaluations of the dimethenamid data from 2018</h1> <h4 data-toc-skip class="author">Johannes Ranke</h4> - <h4 data-toc-skip class="date">Last change 1 July 2022, built on 16 Sep 2022</h4> + <h4 data-toc-skip class="date">Last change 1 July 2022, built on 24 Nov 2022</h4> <small class="dont-index">Source: <a href="https://github.com/jranke/mkin/blob/HEAD/vignettes/web_only/dimethenamid_2018.rmd" class="external-link"><code>vignettes/web_only/dimethenamid_2018.rmd</code></a></small> <div class="hidden name"><code>dimethenamid_2018.rmd</code></div> @@ -366,7 +372,7 @@ DFOP tc more iterations 665.88 663.80</code></pre> <span><span class="op">)</span></span> <span><span class="fu"><a href="https://rdrr.io/r/base/print.html" class="external-link">print</a></span><span class="op">(</span><span class="va">AIC_parent_saemix_methods_defaults</span><span class="op">)</span></span></code></pre></div> <pre><code> is gq lin -668.27 718.36 666.49 </code></pre> +669.77 669.36 670.95 </code></pre> </div> </div> <div class="section level3"> @@ -437,7 +443,7 @@ DFOP tc more iterations 665.88 663.80</code></pre> </h2> <div class="sourceCode" id="cb32"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/utils/sessionInfo.html" class="external-link">sessionInfo</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> -<pre><code>R version 4.2.1 (2022-06-23) +<pre><code>R version 4.2.2 (2022-10-31) Platform: x86_64-pc-linux-gnu (64-bit) Running under: Debian GNU/Linux 11 (bullseye) @@ -457,24 +463,24 @@ attached base packages: [1] stats graphics grDevices utils datasets methods base other attached packages: -[1] nlme_3.1-158 mkin_1.1.2 knitr_1.39 +[1] saemix_3.2 npde_3.2 nlme_3.1-160 mkin_1.2.2 knitr_1.41 loaded via a namespace (and not attached): - [1] deSolve_1.33 zoo_1.8-10 tidyselect_1.1.2 xfun_0.31 - [5] bslib_0.4.0 purrr_0.3.4 lattice_0.20-45 colorspace_2.0-3 - [9] vctrs_0.4.1 generics_0.1.3 htmltools_0.5.3 yaml_2.3.5 -[13] utf8_1.2.2 rlang_1.0.4 pkgdown_2.0.6 saemix_3.1 -[17] jquerylib_0.1.4 pillar_1.8.0 glue_1.6.2 DBI_1.1.3 -[21] lifecycle_1.0.1 stringr_1.4.0 munsell_0.5.0 gtable_0.3.0 -[25] ragg_1.2.2 memoise_2.0.1 evaluate_0.15 npde_3.2 -[29] fastmap_1.1.0 lmtest_0.9-40 parallel_4.2.1 fansi_1.0.3 -[33] highr_0.9 KernSmooth_2.23-20 scales_1.2.0 cachem_1.0.6 -[37] desc_1.4.1 jsonlite_1.8.0 systemfonts_1.0.4 fs_1.5.2 -[41] textshaping_0.3.6 gridExtra_2.3 ggplot2_3.3.6 digest_0.6.29 -[45] stringi_1.7.8 dplyr_1.0.9 grid_4.2.1 rprojroot_2.0.3 -[49] cli_3.3.0 tools_4.2.1 magrittr_2.0.3 sass_0.4.2 -[53] tibble_3.1.8 pkgconfig_2.0.3 assertthat_0.2.1 rmarkdown_2.14.3 -[57] mclust_5.4.10 R6_2.5.1 compiler_4.2.1 </code></pre> + [1] deSolve_1.34 zoo_1.8-11 tidyselect_1.2.0 xfun_0.35 + [5] bslib_0.4.1 purrr_0.3.5 lattice_0.20-45 colorspace_2.0-3 + [9] vctrs_0.5.1 generics_0.1.3 htmltools_0.5.3 yaml_2.3.6 +[13] utf8_1.2.2 rlang_1.0.6 pkgdown_2.0.6 jquerylib_0.1.4 +[17] pillar_1.8.1 glue_1.6.2 DBI_1.1.3 lifecycle_1.0.3 +[21] stringr_1.4.1 munsell_0.5.0 gtable_0.3.1 ragg_1.2.4 +[25] codetools_0.2-18 memoise_2.0.1 evaluate_0.18 fastmap_1.1.0 +[29] lmtest_0.9-40 parallel_4.2.2 fansi_1.0.3 highr_0.9 +[33] scales_1.2.1 cachem_1.0.6 desc_1.4.2 jsonlite_1.8.3 +[37] systemfonts_1.0.4 fs_1.5.2 textshaping_0.3.6 gridExtra_2.3 +[41] ggplot2_3.4.0 digest_0.6.30 stringi_1.7.8 dplyr_1.0.10 +[45] grid_4.2.2 rprojroot_2.0.3 cli_3.4.1 tools_4.2.2 +[49] magrittr_2.0.3 sass_0.4.3 tibble_3.1.8 pkgconfig_2.0.3 +[53] assertthat_0.2.1 rmarkdown_2.18 R6_2.5.1 mclust_6.0.0 +[57] compiler_4.2.2 </code></pre> </div> <div class="section level2"> <h2 id="references">References<a class="anchor" aria-label="anchor" href="#references"></a> diff --git a/docs/dev/articles/web_only/multistart.html b/docs/dev/articles/web_only/multistart.html index 50a57d1b..fd05f340 100644 --- a/docs/dev/articles/web_only/multistart.html +++ b/docs/dev/articles/web_only/multistart.html @@ -34,7 +34,7 @@ </button> <span class="navbar-brand"> <a class="navbar-link" href="../../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.2.0</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.2.2</span> </span> </div> @@ -78,7 +78,10 @@ <a href="../../articles/web_only/NAFTA_examples.html">Example evaluation of NAFTA SOP Attachment examples</a> </li> <li> - <a href="../../articles/web_only/benchmarks.html">Some benchmark timings</a> + <a href="../../articles/web_only/benchmarks.html">Benchmark timings for mkin</a> + </li> + <li> + <a href="../../articles/web_only/saem_benchmarks.html">Benchmark timings for saem.mmkin</a> </li> </ul> </li> @@ -109,7 +112,7 @@ <h1 data-toc-skip>Short demo of the multistart method</h1> <h4 data-toc-skip class="author">Johannes Ranke</h4> - <h4 data-toc-skip class="date">Last change 26 September 2022 (rebuilt 2022-11-01)</h4> + <h4 data-toc-skip class="date">Last change 26 September 2022 (rebuilt 2022-11-24)</h4> <small class="dont-index">Source: <a href="https://github.com/jranke/mkin/blob/HEAD/vignettes/web_only/multistart.rmd" class="external-link"><code>vignettes/web_only/multistart.rmd</code></a></small> <div class="hidden name"><code>multistart.rmd</code></div> @@ -163,8 +166,8 @@ <pre><code><span><span class="co">## Data: 155 observations of 1 variable(s) grouped in 6 datasets</span></span> <span><span class="co">## </span></span> <span><span class="co">## npar AIC BIC Lik Chisq Df Pr(>Chisq)</span></span> -<span><span class="co">## best(f_saem_reduced_multi) 9 663.64 661.77 -322.82 </span></span> -<span><span class="co">## f_saem_full 10 668.27 666.19 -324.13 0 1 1</span></span></code></pre> +<span><span class="co">## best(f_saem_reduced_multi) 9 663.69 661.82 -322.85 </span></span> +<span><span class="co">## f_saem_full 10 669.77 667.69 -324.89 0 1 1</span></span></code></pre> <p>While AIC and BIC are lower for the reduced model, the likelihood ratio test does not indicate a significant difference between the fits.</p> </div> diff --git a/docs/dev/articles/web_only/multistart_files/figure-html/unnamed-chunk-3-1.png b/docs/dev/articles/web_only/multistart_files/figure-html/unnamed-chunk-3-1.png Binary files differindex 79543765..13bdb94b 100644 --- a/docs/dev/articles/web_only/multistart_files/figure-html/unnamed-chunk-3-1.png +++ b/docs/dev/articles/web_only/multistart_files/figure-html/unnamed-chunk-3-1.png diff --git a/docs/dev/articles/web_only/multistart_files/figure-html/unnamed-chunk-4-1.png b/docs/dev/articles/web_only/multistart_files/figure-html/unnamed-chunk-4-1.png Binary files differindex 4466d437..56147ae2 100644 --- a/docs/dev/articles/web_only/multistart_files/figure-html/unnamed-chunk-4-1.png +++ b/docs/dev/articles/web_only/multistart_files/figure-html/unnamed-chunk-4-1.png diff --git a/docs/dev/articles/web_only/multistart_files/figure-html/unnamed-chunk-5-1.png b/docs/dev/articles/web_only/multistart_files/figure-html/unnamed-chunk-5-1.png Binary files differindex 3dd36f91..f0b89dba 100644 --- a/docs/dev/articles/web_only/multistart_files/figure-html/unnamed-chunk-5-1.png +++ b/docs/dev/articles/web_only/multistart_files/figure-html/unnamed-chunk-5-1.png diff --git a/docs/dev/articles/web_only/multistart_files/figure-html/unnamed-chunk-6-1.png b/docs/dev/articles/web_only/multistart_files/figure-html/unnamed-chunk-6-1.png Binary files differindex 3963e993..c57c247f 100644 --- a/docs/dev/articles/web_only/multistart_files/figure-html/unnamed-chunk-6-1.png +++ b/docs/dev/articles/web_only/multistart_files/figure-html/unnamed-chunk-6-1.png diff --git a/docs/dev/articles/web_only/saem_benchmarks.html b/docs/dev/articles/web_only/saem_benchmarks.html index e54bc38c..4fe648c6 100644 --- a/docs/dev/articles/web_only/saem_benchmarks.html +++ b/docs/dev/articles/web_only/saem_benchmarks.html @@ -34,14 +34,14 @@ </button> <span class="navbar-brand"> <a class="navbar-link" href="../../index.html">mkin</a> - <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.2.0</span> + <span class="version label label-info" data-toggle="tooltip" data-placement="bottom" title="In-development version">1.2.2</span> </span> </div> <div id="navbar" class="navbar-collapse collapse"> <ul class="nav navbar-nav"> <li> - <a href="../../reference/index.html">Functions and data</a> + <a href="../../reference/index.html">Reference</a> </li> <li class="dropdown"> <a href="#" class="dropdown-toggle" data-toggle="dropdown" role="button" data-bs-toggle="dropdown" aria-expanded="false"> @@ -53,6 +53,9 @@ <li> <a href="../../articles/mkin.html">Introduction to mkin</a> </li> + <li class="divider"> + </li> +<li class="dropdown-header">Example evaluations with (generalised) nonlinear least squares</li> <li> <a href="../../articles/FOCUS_D.html">Example evaluation of FOCUS Example Dataset D</a> </li> @@ -60,22 +63,31 @@ <a href="../../articles/FOCUS_L.html">Example evaluation of FOCUS Laboratory Data L1 to L3</a> </li> <li> - <a href="../../articles/web_only/dimethenamid_2018.html">Example evaluations of dimethenamid data from 2018 with nonlinear mixed-effects models</a> + <a href="../../articles/web_only/FOCUS_Z.html">Example evaluation of FOCUS Example Dataset Z</a> + </li> + <li class="divider"> </li> +<li class="dropdown-header">Example evaluations with hierarchical models (nonlinear mixed-effects models)</li> <li> - <a href="../../articles/web_only/multistart.html">Short demo of the multistart method</a> + <a href="../../articles/prebuilt/2022_dmta_parent.html">Testing hierarchical parent degradation kinetics with residue data on dimethenamid and dimethenamid-P</a> </li> <li> - <a href="../../articles/web_only/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> + <a href="../../articles/prebuilt/2022_dmta_pathway.html">Testing hierarchical pathway kinetics with residue data on dimethenamid and dimethenamid-P</a> </li> <li> - <a href="../../articles/web_only/FOCUS_Z.html">Example evaluation of FOCUS Example Dataset Z</a> + <a href="../../articles/prebuilt/2022_cyan_pathway.html">Testing hierarchical pathway kinetics with residue data on cyantraniliprole</a> </li> <li> - <a href="../../articles/twa.html">Calculation of time weighted average concentrations with mkin</a> + <a href="../../articles/web_only/dimethenamid_2018.html">Comparison of saemix and nlme evaluations of dimethenamid data from 2018</a> </li> <li> - <a href="../../articles/web_only/NAFTA_examples.html">Example evaluation of NAFTA SOP Attachment examples</a> + <a href="../../articles/web_only/multistart.html">Short demo of the multistart method</a> + </li> + <li class="divider"> + </li> +<li class="dropdown-header">Performance</li> + <li> + <a href="../../articles/web_only/compiled_models.html">Performance benefit by using compiled model definitions in mkin</a> </li> <li> <a href="../../articles/web_only/benchmarks.html">Benchmark timings for mkin</a> @@ -83,6 +95,15 @@ <li> <a href="../../articles/web_only/saem_benchmarks.html">Benchmark timings for saem.mmkin</a> </li> + <li class="divider"> + </li> +<li class="dropdown-header">Miscellaneous</li> + <li> + <a href="../../articles/twa.html">Calculation of time weighted average concentrations with mkin</a> + </li> + <li> + <a href="../../articles/web_only/NAFTA_examples.html">Example evaluation of NAFTA SOP Attachment examples</a> + </li> </ul> </li> <li> @@ -106,13 +127,15 @@ - </header><script src="saem_benchmarks_files/accessible-code-block-0.0.1/empty-anchor.js"></script><div class="row"> + </header><div class="row"> <div class="col-md-9 contents"> <div class="page-header toc-ignore"> <h1 data-toc-skip>Benchmark timings for saem.mmkin</h1> - <h4 data-toc-skip class="author">Johannes Ranke</h4> + <h4 data-toc-skip class="author">Johannes +Ranke</h4> - <h4 data-toc-skip class="date">Last change 14 November 2022 (rebuilt 2022-11-15)</h4> + <h4 data-toc-skip class="date">Last change 14 November 2022 +(rebuilt 2023-01-28)</h4> <small class="dont-index">Source: <a href="https://github.com/jranke/mkin/blob/HEAD/vignettes/web_only/saem_benchmarks.rmd" class="external-link"><code>vignettes/web_only/saem_benchmarks.rmd</code></a></small> <div class="hidden name"><code>saem_benchmarks.rmd</code></div> @@ -121,15 +144,19 @@ -<p>Each system is characterized by operating system type, CPU type, mkin version, saemix version and R version. A compiler was available, so if no analytical solution was available, compiled ODE models are used.</p> -<p>Every fit is only performed once, so the accuracy of the benchmarks is limited.</p> +<p>Each system is characterized by operating system type, CPU type, mkin +version, saemix version and R version. A compiler was available, so if +no analytical solution was available, compiled ODE models are used.</p> +<p>Every fit is only performed once, so the accuracy of the benchmarks +is limited.</p> <p>For the initial mmkin fits, we use all available cores.</p> <div class="sourceCode" id="cb1"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="va">n_cores</span> <span class="op"><-</span> <span class="fu">parallel</span><span class="fu">::</span><span class="fu"><a href="https://rdrr.io/r/parallel/detectCores.html" class="external-link">detectCores</a></span><span class="op">(</span><span class="op">)</span></span></code></pre></div> <div class="section level2"> <h2 id="test-data">Test data<a class="anchor" aria-label="anchor" href="#test-data"></a> </h2> -<p>Please refer to the vignette <code>dimethenamid_2018</code> for an explanation of the following preprocessing.</p> +<p>Please refer to the vignette <code>dimethenamid_2018</code> for an +explanation of the following preprocessing.</p> <div class="sourceCode" id="cb2"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="va">dmta_ds</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/lapply.html" class="external-link">lapply</a></span><span class="op">(</span><span class="fl">1</span><span class="op">:</span><span class="fl">7</span>, <span class="kw">function</span><span class="op">(</span><span class="va">i</span><span class="op">)</span> <span class="op">{</span></span> <span> <span class="va">ds_i</span> <span class="op"><-</span> <span class="va">dimethenamid_2018</span><span class="op">$</span><span class="va">ds</span><span class="op">[[</span><span class="va">i</span><span class="op">]</span><span class="op">]</span><span class="op">$</span><span class="va">data</span></span> @@ -232,19 +259,24 @@ </tr> </tbody> </table> -<p>The above model comparison suggests to use the SFORB model with two-component error. For comparison, we keep the DFOP model with two-component error, as it competes with SFORB for biphasic curves.</p> +<p>The above model comparison suggests to use the SFORB model with +two-component error. For comparison, we keep the DFOP model with +two-component error, as it competes with SFORB for biphasic curves.</p> <div class="sourceCode" id="cb5"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="fu"><a href="../../reference/illparms.html">illparms</a></span><span class="op">(</span><span class="va">dfop_tc</span><span class="op">)</span></span></code></pre></div> <pre><code><span><span class="co">## [1] "sd(log_k2)"</span></span></code></pre> <div class="sourceCode" id="cb7"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="fu"><a href="../../reference/illparms.html">illparms</a></span><span class="op">(</span><span class="va">sforb_tc</span><span class="op">)</span></span></code></pre></div> <pre><code><span><span class="co">## [1] "sd(log_k_DMTA_bound_free)"</span></span></code></pre> -<p>For these two models, random effects for the transformed parameters <code>k2</code> and <code>k_DMTA_bound_free</code> could not be quantified.</p> +<p>For these two models, random effects for the transformed parameters +<code>k2</code> and <code>k_DMTA_bound_free</code> could not be +quantified.</p> </div> <div class="section level3"> <h3 id="one-metabolite">One metabolite<a class="anchor" aria-label="anchor" href="#one-metabolite"></a> </h3> -<p>We remove parameters that were found to be ill-defined in the parent only fits.</p> +<p>We remove parameters that were found to be ill-defined in the parent +only fits.</p> <div class="sourceCode" id="cb9"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="va">one_met_mods</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/r/base/list.html" class="external-link">list</a></span><span class="op">(</span></span> <span> DFOP_SFO <span class="op">=</span> <span class="fu"><a href="../../reference/mkinmod.html">mkinmod</a></span><span class="op">(</span></span> @@ -267,7 +299,11 @@ <div class="section level3"> <h3 id="three-metabolites">Three metabolites<a class="anchor" aria-label="anchor" href="#three-metabolites"></a> </h3> -<p>For the case of three metabolites, we only keep the SFORB model in order to limit the time for compiling this vignette, and as fitting in parallel may disturb the benchmark. Again, we do not include random effects that were ill-defined in previous fits of subsets of the degradation model.</p> +<p>For the case of three metabolites, we only keep the SFORB model in +order to limit the time for compiling this vignette, and as fitting in +parallel may disturb the benchmark. Again, we do not include random +effects that were ill-defined in previous fits of subsets of the +degradation model.</p> <div class="sourceCode" id="cb10"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="fu"><a href="../../reference/illparms.html">illparms</a></span><span class="op">(</span><span class="va">sforb_sfo_tc</span><span class="op">)</span></span></code></pre></div> <div class="sourceCode" id="cb11"><pre class="downlit sourceCode r"> @@ -288,12 +324,24 @@ <div class="section level2"> <h2 id="results">Results<a class="anchor" aria-label="anchor" href="#results"></a> </h2> -<p>Benchmarks for all available error models are shown. They are intended for improving mkin, not for comparing CPUs or operating systems. All trademarks belong to their respective owners.</p> +<p>Benchmarks for all available error models are shown. They are +intended for improving mkin, not for comparing CPUs or operating +systems. All trademarks belong to their respective owners.</p> <div class="section level3"> <h3 id="parent-only-1">Parent only<a class="anchor" aria-label="anchor" href="#parent-only-1"></a> </h3> <p>Constant variance for SFO, DFOP, SFORB and HS.</p> -<table class="table"> +<table style="width:100%;" class="table"> +<colgroup> +<col width="42%"> +<col width="8%"> +<col width="8%"> +<col width="9%"> +<col width="8%"> +<col width="8%"> +<col width="8%"> +<col width="8%"> +</colgroup> <thead><tr class="header"> <th align="left">CPU</th> <th align="left">OS</th> @@ -304,19 +352,51 @@ <th align="right">t3</th> <th align="right">t4</th> </tr></thead> -<tbody><tr class="odd"> +<tbody> +<tr class="odd"> <td align="left">Ryzen 7 1700</td> <td align="left">Linux</td> <td align="left">1.2.0</td> <td align="left">3.2</td> -<td align="right">2.11</td> -<td align="right">4.632</td> -<td align="right">4.264</td> -<td align="right">4.93</td> -</tr></tbody> +<td align="right">2.140</td> +<td align="right">4.626</td> +<td align="right">4.328</td> +<td align="right">4.998</td> +</tr> +<tr class="even"> +<td align="left">Ryzen 7 1700</td> +<td align="left">Linux</td> +<td align="left">1.2.2</td> +<td align="left">3.2</td> +<td align="right">2.427</td> +<td align="right">4.550</td> +<td align="right">4.217</td> +<td align="right">4.851</td> +</tr> +<tr class="odd"> +<td align="left">Ryzen 9 7950X 16-Core Processor</td> +<td align="left">Linux</td> +<td align="left">1.2.2</td> +<td align="left">3.2</td> +<td align="right">1.470</td> +<td align="right">2.263</td> +<td align="right">1.840</td> +<td align="right">2.299</td> +</tr> +</tbody> </table> <p>Two-component error fits for SFO, DFOP, SFORB and HS.</p> -<table class="table"> +<table style="width:100%;" class="table"> +<colgroup> +<col width="42%"> +<col width="8%"> +<col width="8%"> +<col width="9%"> +<col width="8%"> +<col width="8%"> +<col width="8%"> +<col width="8%"> +</colgroup> <thead><tr class="header"> <th align="left">CPU</th> <th align="left">OS</th> @@ -327,16 +407,38 @@ <th align="right">t7</th> <th align="right">t8</th> </tr></thead> -<tbody><tr class="odd"> +<tbody> +<tr class="odd"> <td align="left">Ryzen 7 1700</td> <td align="left">Linux</td> <td align="left">1.2.0</td> <td align="left">3.2</td> -<td align="right">5.602</td> -<td align="right">7.373</td> -<td align="right">7.815</td> -<td align="right">7.831</td> -</tr></tbody> +<td align="right">5.678</td> +<td align="right">7.441</td> +<td align="right">8.000</td> +<td align="right">7.980</td> +</tr> +<tr class="even"> +<td align="left">Ryzen 7 1700</td> +<td align="left">Linux</td> +<td align="left">1.2.2</td> +<td align="left">3.2</td> +<td align="right">5.352</td> +<td align="right">7.201</td> +<td align="right">8.174</td> +<td align="right">8.401</td> +</tr> +<tr class="odd"> +<td align="left">Ryzen 9 7950X 16-Core Processor</td> +<td align="left">Linux</td> +<td align="left">1.2.2</td> +<td align="left">3.2</td> +<td align="right">2.118</td> +<td align="right">3.528</td> +<td align="right">3.295</td> +<td align="right">3.157</td> +</tr> +</tbody> </table> </div> <div class="section level3"> @@ -344,6 +446,14 @@ </h3> <p>Two-component error for DFOP-SFO and SFORB-SFO.</p> <table class="table"> +<colgroup> +<col width="48%"> +<col width="9%"> +<col width="9%"> +<col width="10%"> +<col width="10%"> +<col width="12%"> +</colgroup> <thead><tr class="header"> <th align="left">CPU</th> <th align="left">OS</th> @@ -352,14 +462,32 @@ <th align="right">t9</th> <th align="right">t10</th> </tr></thead> -<tbody><tr class="odd"> +<tbody> +<tr class="odd"> <td align="left">Ryzen 7 1700</td> <td align="left">Linux</td> <td align="left">1.2.0</td> <td align="left">3.2</td> -<td align="right">24.014</td> -<td align="right">749.699</td> -</tr></tbody> +<td align="right">24.465</td> +<td align="right">800.266</td> +</tr> +<tr class="even"> +<td align="left">Ryzen 7 1700</td> +<td align="left">Linux</td> +<td align="left">1.2.2</td> +<td align="left">3.2</td> +<td align="right">25.193</td> +<td align="right">798.580</td> +</tr> +<tr class="odd"> +<td align="left">Ryzen 9 7950X 16-Core Processor</td> +<td align="left">Linux</td> +<td align="left">1.2.2</td> +<td align="left">3.2</td> +<td align="right">12.336</td> +<td align="right">277.666</td> +</tr> +</tbody> </table> </div> <div class="section level3"> @@ -374,13 +502,29 @@ <th align="left">saemix</th> <th align="right">t11</th> </tr></thead> -<tbody><tr class="odd"> +<tbody> +<tr class="odd"> <td align="left">Ryzen 7 1700</td> <td align="left">Linux</td> <td align="left">1.2.0</td> <td align="left">3.2</td> -<td align="right">1249.834</td> -</tr></tbody> +<td align="right">1289.198</td> +</tr> +<tr class="even"> +<td align="left">Ryzen 7 1700</td> +<td align="left">Linux</td> +<td align="left">1.2.2</td> +<td align="left">3.2</td> +<td align="right">1312.445</td> +</tr> +<tr class="odd"> +<td align="left">Ryzen 9 7950X 16-Core Processor</td> +<td align="left">Linux</td> +<td align="left">1.2.2</td> +<td align="left">3.2</td> +<td align="right">459.051</td> +</tr> +</tbody> </table> </div> </div> @@ -403,7 +547,7 @@ <div class="pkgdown"> <p></p> -<p>Site built with <a href="https://pkgdown.r-lib.org/" class="external-link">pkgdown</a> 2.0.6.</p> +<p>Site built with <a href="https://pkgdown.r-lib.org/" class="external-link">pkgdown</a> 2.0.7.</p> </div> </footer> |
