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| author | Johannes Ranke <jranke@uni-bremen.de> | 2023-11-16 06:02:05 +0100 |
|---|---|---|
| committer | Johannes Ranke <jranke@uni-bremen.de> | 2023-11-16 06:02:05 +0100 |
| commit | 8b7edd4eaf0d196e674a085f744d1a69260a6c91 (patch) | |
| tree | 96d79f504b775d2626ab2a9f700732bd142d66d9 /docs/articles | |
| parent | 6ae6b5230efd2e3d25b68600bd988ded60d3db77 (diff) | |
Update pkgdown docs to bootstrap 5 with search
Diffstat (limited to 'docs/articles')
76 files changed, 1794 insertions, 2277 deletions
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mkin</a> + <a class="dropdown-item" href="../articles/web_only/benchmarks.html">Benchmark timings for mkin</a> + <a class="dropdown-item" href="../articles/web_only/saem_benchmarks.html">Benchmark timings for saem.mmkin</a> + <div class="dropdown-divider"></div> + <h6 class="dropdown-header" data-toc-skip>Miscellaneous</h6> + <a class="dropdown-item" href="../articles/twa.html">Calculation of time weighted average concentrations with mkin</a> + <a class="dropdown-item" href="../articles/web_only/NAFTA_examples.html">Example evaluation of NAFTA SOP Attachment examples</a> + </div> </li> -<li> - <a href="../news/index.html">News</a> +<li class="nav-item"> + <a class="nav-link" 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> +<form class="form-inline my-2 my-lg-0" role="search"> + <input type="search" class="form-control me-sm-2" aria-label="Toggle navigation" name="search-input" data-search-index="../search.json" id="search-input" placeholder="Search for" autocomplete="off"> +</form> + + <ul class="navbar-nav"> +<li class="nav-item"> + <a class="external-link nav-link" href="https://github.com/jranke/mkin/" aria-label="github"> + <span class="fab fa fab fa-github fa-lg"></span> </a> </li> </ul> </div> -<!--/.nav-collapse --> + + </div> -<!--/.container --> -</div> -<!--/.navbar --> +</nav><div class="container template-article"> + - - </header><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> + +<div class="row"> + <main id="main" class="col-md-9"><div class="page-header"> + <img src="" class="logo" alt=""><h1>Example evaluation of FOCUS Example Dataset D</h1> <h4 data-toc-skip class="author">Johannes Ranke</h4> <h4 data-toc-skip class="date">Last change 31 January 2019 -(rebuilt 2023-10-30)</h4> +(rebuilt 2023-11-16)</h4> <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 class="d-none name"><code>FOCUS_D.rmd</code></div> </div> @@ -241,9 +200,9 @@ the <code>mkinparplot</code> function.</p> <div class="sourceCode" id="cb11"><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">fit</span><span class="op">)</span></span></code></pre></div> <pre><code><span><span class="co">## mkin version used for fitting: 1.2.6 </span></span> -<span><span class="co">## R version used for fitting: 4.3.1 </span></span> -<span><span class="co">## Date of fit: Mon Oct 30 09:40:58 2023 </span></span> -<span><span class="co">## Date of summary: Mon Oct 30 09:40:58 2023 </span></span> +<span><span class="co">## R version used for fitting: 4.3.2 </span></span> +<span><span class="co">## Date of fit: Thu Nov 16 04:20:11 2023 </span></span> +<span><span class="co">## Date of summary: Thu Nov 16 04:20:11 2023 </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> @@ -251,7 +210,7 @@ the <code>mkinparplot</code> function.</p> <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 0.123 s</span></span> +<span><span class="co">## Fitted using 401 model solutions performed in 0.051 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> @@ -367,32 +326,27 @@ the <code>mkinparplot</code> function.</p> <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"> - - </div> - + </main><aside class="col-md-3"><nav id="toc"><h2>On this page</h2> + </nav></aside> </div> - <footer><div class="copyright"> + <footer><div class="pkgdown-footer-left"> <p></p> <p>Developed by Johannes Ranke.</p> </div> -<div class="pkgdown"> +<div class="pkgdown-footer-right"> <p></p> <p>Site built with <a href="https://pkgdown.r-lib.org/" class="external-link">pkgdown</a> 2.0.7.</p> </div> - </footer> + </footer> </div> - </body> diff --git a/docs/articles/FOCUS_D_files/figure-html/plot-1.png b/docs/articles/FOCUS_D_files/figure-html/plot-1.png Binary files 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hierarchical models (nonlinear mixed-effects models)</h6> + <a class="dropdown-item" href="../articles/prebuilt/2022_dmta_parent.html">Testing hierarchical parent degradation kinetics with residue data on dimethenamid and dimethenamid-P</a> + <a class="dropdown-item" href="../articles/prebuilt/2022_dmta_pathway.html">Testing hierarchical pathway kinetics with residue data on dimethenamid and dimethenamid-P</a> + <a class="dropdown-item" href="../articles/prebuilt/2023_mesotrione_parent.html">Testing covariate modelling in hierarchical parent degradation kinetics with residue data on mesotrione</a> + <a class="dropdown-item" href="../articles/prebuilt/2022_cyan_pathway.html">Testing hierarchical pathway kinetics with residue data on cyantraniliprole</a> + <a class="dropdown-item" href="../articles/web_only/dimethenamid_2018.html">Comparison of saemix and nlme evaluations of dimethenamid data from 2018</a> + <a class="dropdown-item" href="../articles/web_only/multistart.html">Short demo 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class="col-md-9"><div class="page-header"> + <img src="" class="logo" alt=""><h1>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 2023 -(rebuilt 2023-08-09)</h4> +(rebuilt 2023-11-16)</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> - + <div class="d-none name"><code>FOCUS_L.rmd</code></div> </div> @@ -168,18 +130,18 @@ model fit. This covers the numerical analysis given in the FOCUS report.</p> <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/r/base/summary.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: 1.2.5 </span></span> -<span><span class="co">## R version used for fitting: 4.3.1 </span></span> -<span><span class="co">## Date of fit: Wed Aug 9 17:55:39 2023 </span></span> -<span><span class="co">## Date of summary: Wed Aug 9 17:55:39 2023 </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: 1.2.6 </span></span> +<span><span class="co">## R version used for fitting: 4.3.2 </span></span> +<span><span class="co">## Date of fit: Thu Nov 16 04:20:13 2023 </span></span> +<span><span class="co">## Date of summary: Thu Nov 16 04:20:13 2023 </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 0.031 s</span></span> +<span><span class="co">## Fitted using 133 model solutions performed in 0.011 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> @@ -256,7 +218,7 @@ report.</p> <p>A plot of the fit is obtained with the plot function for mkinfit objects.</p> <div class="sourceCode" id="cb4"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/graphics/plot.default.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">m.L1.SFO</span>, show_errmin <span class="op">=</span> <span class="cn">TRUE</span>, main <span class="op">=</span> <span class="st">"FOCUS L1 - SFO"</span><span class="op">)</span></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">m.L1.SFO</span>, show_errmin <span class="op">=</span> <span class="cn">TRUE</span>, main <span class="op">=</span> <span class="st">"FOCUS L1 - SFO"</span><span class="op">)</span></span></code></pre></div> <p><img src="FOCUS_L_files/figure-html/unnamed-chunk-4-1.png" width="576"></p> <p>The residual plot can be easily obtained by</p> <div class="sourceCode" id="cb5"><pre class="downlit sourceCode r"> @@ -268,25 +230,25 @@ objects.</p> <pre><code><span><span class="co">## Warning in mkinfit("FOMC", FOCUS_2006_L1_mkin, quiet = TRUE): Optimisation did not converge:</span></span> <span><span class="co">## false convergence (8)</span></span></code></pre> <div class="sourceCode" id="cb8"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/graphics/plot.default.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">m.L1.FOMC</span>, show_errmin <span class="op">=</span> <span class="cn">TRUE</span>, main <span class="op">=</span> <span class="st">"FOCUS L1 - FOMC"</span><span class="op">)</span></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">m.L1.FOMC</span>, show_errmin <span class="op">=</span> <span class="cn">TRUE</span>, main <span class="op">=</span> <span class="st">"FOCUS L1 - FOMC"</span><span class="op">)</span></span></code></pre></div> <p><img src="FOCUS_L_files/figure-html/unnamed-chunk-6-1.png" width="576"></p> <div class="sourceCode" id="cb9"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/base/summary.html" class="external-link">summary</a></span><span class="op">(</span><span class="va">m.L1.FOMC</span>, data <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span></span></code></pre></div> +<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.L1.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">## 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</span></span> <span><span class="co">## is doubtful</span></span></code></pre> -<pre><code><span><span class="co">## mkin version used for fitting: 1.2.5 </span></span> -<span><span class="co">## R version used for fitting: 4.3.1 </span></span> -<span><span class="co">## Date of fit: Wed Aug 9 17:55:39 2023 </span></span> -<span><span class="co">## Date of summary: Wed Aug 9 17:55:39 2023 </span></span> +<pre><code><span><span class="co">## mkin version used for fitting: 1.2.6 </span></span> +<span><span class="co">## R version used for fitting: 4.3.2 </span></span> +<span><span class="co">## Date of fit: Thu Nov 16 04:20:13 2023 </span></span> +<span><span class="co">## Date of summary: Thu Nov 16 04:20:13 2023 </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 342 model solutions performed in 0.07 s</span></span> +<span><span class="co">## Fitted using 342 model solutions performed in 0.023 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> @@ -398,7 +360,7 @@ residual plot can be obtained simply by adding the argument <code>show_residuals</code> to the plot command.</p> <div class="sourceCode" id="cb15"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="va">m.L2.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_L2_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/r/graphics/plot.default.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">m.L2.SFO</span>, show_residuals <span class="op">=</span> <span class="cn">TRUE</span>, show_errmin <span class="op">=</span> <span class="cn">TRUE</span>,</span> +<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">m.L2.SFO</span>, show_residuals <span class="op">=</span> <span class="cn">TRUE</span>, show_errmin <span class="op">=</span> <span class="cn">TRUE</span>,</span> <span> main <span class="op">=</span> <span class="st">"FOCUS L2 - SFO"</span><span class="op">)</span></span></code></pre></div> <p><img src="FOCUS_L_files/figure-html/unnamed-chunk-8-1.png" width="672"></p> <p>The <span class="math inline">\(\chi^2\)</span> error level of 14% @@ -422,22 +384,22 @@ kinetics.</p> <p>For comparison, the FOMC model is fitted as well, and the <span class="math inline">\(\chi^2\)</span> error level is checked.</p> <div class="sourceCode" id="cb16"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="va">m.L2.FOMC</span> <span class="op"><-</span> <span class="fu"><a href="../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="st">"FOMC"</span>, <span class="va">FOCUS_2006_L2_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/r/graphics/plot.default.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">m.L2.FOMC</span>, show_residuals <span class="op">=</span> <span class="cn">TRUE</span>,</span> +<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">m.L2.FOMC</span>, show_residuals <span class="op">=</span> <span class="cn">TRUE</span>,</span> <span> main <span class="op">=</span> <span class="st">"FOCUS L2 - FOMC"</span><span class="op">)</span></span></code></pre></div> <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/r/base/summary.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: 1.2.5 </span></span> -<span><span class="co">## R version used for fitting: 4.3.1 </span></span> -<span><span class="co">## Date of fit: Wed Aug 9 17:55:40 2023 </span></span> -<span><span class="co">## Date of summary: Wed Aug 9 17:55:40 2023 </span></span> +<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: 1.2.6 </span></span> +<span><span class="co">## R version used for fitting: 4.3.2 </span></span> +<span><span class="co">## Date of fit: Thu Nov 16 04:20:13 2023 </span></span> +<span><span class="co">## Date of summary: Thu Nov 16 04:20:14 2023 </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 0.044 s</span></span> +<span><span class="co">## Fitted using 239 model solutions performed in 0.014 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> @@ -506,15 +468,15 @@ the data.</p> <p>Fitting the four parameter DFOP model further reduces the <span class="math inline">\(\chi^2\)</span> error level.</p> <div class="sourceCode" id="cb19"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="va">m.L2.DFOP</span> <span class="op"><-</span> <span class="fu"><a href="../reference/mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="st">"DFOP"</span>, <span class="va">FOCUS_2006_L2_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/r/graphics/plot.default.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">m.L2.DFOP</span>, show_residuals <span class="op">=</span> <span class="cn">TRUE</span>, show_errmin <span class="op">=</span> <span class="cn">TRUE</span>,</span> +<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">m.L2.DFOP</span>, show_residuals <span class="op">=</span> <span class="cn">TRUE</span>, show_errmin <span class="op">=</span> <span class="cn">TRUE</span>,</span> <span> main <span class="op">=</span> <span class="st">"FOCUS L2 - DFOP"</span><span class="op">)</span></span></code></pre></div> <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/r/base/summary.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: 1.2.5 </span></span> -<span><span class="co">## R version used for fitting: 4.3.1 </span></span> -<span><span class="co">## Date of fit: Wed Aug 9 17:55:40 2023 </span></span> -<span><span class="co">## Date of summary: Wed Aug 9 17:55:40 2023 </span></span> +<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: 1.2.6 </span></span> +<span><span class="co">## R version used for fitting: 4.3.2 </span></span> +<span><span class="co">## Date of fit: Thu Nov 16 04:20:14 2023 </span></span> +<span><span class="co">## Date of summary: Thu Nov 16 04:20:14 2023 </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> @@ -523,7 +485,7 @@ the data.</p> <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 0.119 s</span></span> +<span><span class="co">## Fitted using 581 model solutions performed in 0.041 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> @@ -611,7 +573,7 @@ only the L3 dataset prepared above.</p> <code class="sourceCode R"><span><span class="co"># Only use one core here, not to offend the CRAN checks</span></span> <span><span class="va">mm.L3</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="op">)</span>, cores <span class="op">=</span> <span class="fl">1</span>,</span> <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="st">"FOCUS L3"</span> <span class="op">=</span> <span class="va">FOCUS_2006_L3_mkin</span><span class="op">)</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/r/graphics/plot.default.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">mm.L3</span><span class="op">)</span></span></code></pre></div> +<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">mm.L3</span><span class="op">)</span></span></code></pre></div> <p><img src="FOCUS_L_files/figure-html/unnamed-chunk-12-1.png" width="700"></p> <p>The <span class="math inline">\(\chi^2\)</span> error level of 21% as well as the plot suggest that the SFO model does not fit very well. The @@ -627,11 +589,11 @@ as a row index and datasets as a column index.</p> 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/r/base/summary.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: 1.2.5 </span></span> -<span><span class="co">## R version used for fitting: 4.3.1 </span></span> -<span><span class="co">## Date of fit: Wed Aug 9 17:55:41 2023 </span></span> -<span><span class="co">## Date of summary: Wed Aug 9 17:55:41 2023 </span></span> +<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: 1.2.6 </span></span> +<span><span class="co">## R version used for fitting: 4.3.2 </span></span> +<span><span class="co">## Date of fit: Thu Nov 16 04:20:14 2023 </span></span> +<span><span class="co">## Date of summary: Thu Nov 16 04:20:14 2023 </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> @@ -640,7 +602,7 @@ summary and plot functions working on mkinfit objects.</p> <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 0.075 s</span></span> +<span><span class="co">## Fitted using 376 model solutions performed in 0.024 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> @@ -715,7 +677,7 @@ summary and plot functions working on mkinfit objects.</p> <span><span class="co">## 91 parent 15.0 15.18 -0.18181</span></span> <span><span class="co">## 120 parent 12.0 10.19 1.81395</span></span></code></pre> <div class="sourceCode" id="cb26"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/graphics/plot.default.html" class="external-link">plot</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>, show_errmin <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></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">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>, show_errmin <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span></code></pre></div> <p><img src="FOCUS_L_files/figure-html/unnamed-chunk-13-1.png" width="700"></p> <p>Here, a look to the model plot, the confidence intervals of the parameters and the correlation matrix suggest that the parameter @@ -746,7 +708,7 @@ below:</p> <span><span class="va">mm.L4</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="op">)</span>, cores <span class="op">=</span> <span class="fl">1</span>,</span> <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="st">"FOCUS L4"</span> <span class="op">=</span> <span class="va">FOCUS_2006_L4_mkin</span><span class="op">)</span>,</span> <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/r/graphics/plot.default.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">mm.L4</span><span class="op">)</span></span></code></pre></div> +<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">mm.L4</span><span class="op">)</span></span></code></pre></div> <p><img src="FOCUS_L_files/figure-html/unnamed-chunk-15-1.png" width="700"></p> <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 @@ -754,18 +716,18 @@ 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/r/base/summary.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: 1.2.5 </span></span> -<span><span class="co">## R version used for fitting: 4.3.1 </span></span> -<span><span class="co">## Date of fit: Wed Aug 9 17:55:42 2023 </span></span> -<span><span class="co">## Date of summary: Wed Aug 9 17:55:42 2023 </span></span> +<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: 1.2.6 </span></span> +<span><span class="co">## R version used for fitting: 4.3.2 </span></span> +<span><span class="co">## Date of fit: Thu Nov 16 04:20:14 2023 </span></span> +<span><span class="co">## Date of summary: Thu Nov 16 04:20:15 2023 </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 0.027 s</span></span> +<span><span class="co">## Fitted using 142 model solutions performed in 0.01 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> @@ -819,18 +781,18 @@ appears negligible.</p> <span><span class="co">## DT50 DT90</span></span> <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/r/base/summary.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: 1.2.5 </span></span> -<span><span class="co">## R version used for fitting: 4.3.1 </span></span> -<span><span class="co">## Date of fit: Wed Aug 9 17:55:42 2023 </span></span> -<span><span class="co">## Date of summary: Wed Aug 9 17:55:42 2023 </span></span> +<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: 1.2.6 </span></span> +<span><span class="co">## R version used for fitting: 4.3.2 </span></span> +<span><span class="co">## Date of fit: Thu Nov 16 04:20:15 2023 </span></span> +<span><span class="co">## Date of summary: Thu Nov 16 04:20:15 2023 </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 0.04 s</span></span> +<span><span class="co">## Fitted using 224 model solutions performed in 0.014 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> @@ -900,34 +862,27 @@ Validierung von Modellierungssoftware als Alternative zu ModelMaker </div> </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> + </main><aside class="col-md-3"><nav id="toc"><h2>On this page</h2> + </nav></aside> </div> -</div> - - <footer><div class="copyright"> + <footer><div class="pkgdown-footer-left"> <p></p> <p>Developed by Johannes Ranke.</p> </div> -<div class="pkgdown"> +<div class="pkgdown-footer-right"> <p></p> <p>Site built with <a href="https://pkgdown.r-lib.org/" class="external-link">pkgdown</a> 2.0.7.</p> </div> - </footer> + </footer> </div> - </body> diff --git a/docs/articles/index.html b/docs/articles/index.html index f6ad43c2..c6a8604e 100644 --- a/docs/articles/index.html +++ b/docs/articles/index.html @@ -1,109 +1,74 @@ <!DOCTYPE html> -<!-- Generated by pkgdown: do not edit by hand --><html lang="en"><head><meta http-equiv="Content-Type" content="text/html; charset=UTF-8"><meta charset="utf-8"><meta http-equiv="X-UA-Compatible" content="IE=edge"><meta 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for" autocomplete="off"> +</form> + + <ul class="navbar-nav"> +<li class="nav-item"> + <a class="external-link nav-link" href="https://github.com/jranke/mkin/" aria-label="github"> + <span class="fab fa fab fa-github fa-lg"></span> </a> </li> </ul> </div> -<!--/.nav-collapse --> + + </div> -<!--/.container --> -</div> -<!--/.navbar --> +</nav><div class="container template-article"> + - - </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 cyantraniliprole</h1> + +<div class="row"> + <main id="main" class="col-md-9"><div class="page-header"> + <img src="" class="logo" alt=""><h1>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 20 April 2023, -last compiled on 30 October 2023</h4> +last compiled on 16 November 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 class="d-none name"><code>2022_cyan_pathway.rmd</code></div> </div> @@ -2209,9 +2168,9 @@ Hierarchical SFO path 1 fit with constant variance <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 10:03:13 2023 -Date of summary: Mon Oct 30 11:18:26 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:27:41 2023 +Date of summary: Thu Nov 16 04:59:11 2023 Equations: d_cyan/dt = - k_cyan * cyan @@ -2224,7 +2183,7 @@ Data: Model predictions using solution type deSolve -Fitted in 1273.632 s +Fitted in 421.347 s Using 300, 100 iterations and 10 chains Variance model: Constant variance @@ -2337,9 +2296,9 @@ Hierarchical SFO path 1 fit with two-component error <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 09:58:51 2023 -Date of summary: Mon Oct 30 11:18:26 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:27:55 2023 +Date of summary: Thu Nov 16 04:59:11 2023 Equations: d_cyan/dt = - k_cyan * cyan @@ -2352,7 +2311,7 @@ Data: Model predictions using solution type deSolve -Fitted in 1011.299 s +Fitted in 435.122 s Using 300, 100 iterations and 10 chains Variance model: Two-component variance function @@ -2467,9 +2426,9 @@ Hierarchical FOMC path 1 fit with constant variance <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 10:04:48 2023 -Date of summary: Mon Oct 30 11:18:26 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:28:33 2023 +Date of summary: Thu Nov 16 04:59:11 2023 Equations: d_cyan/dt = - (alpha/beta) * 1/((time/beta) + 1) * cyan @@ -2484,7 +2443,7 @@ Data: Model predictions using solution type deSolve -Fitted in 1368.338 s +Fitted in 473.357 s Using 300, 100 iterations and 10 chains Variance model: Constant variance @@ -2612,9 +2571,9 @@ Hierarchical FOMC path 1 fit with two-component error <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 10:00:40 2023 -Date of summary: Mon Oct 30 11:18:26 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:28:46 2023 +Date of summary: Thu Nov 16 04:59:11 2023 Equations: d_cyan/dt = - (alpha/beta) * 1/((time/beta) + 1) * cyan @@ -2629,7 +2588,7 @@ Data: Model predictions using solution type deSolve -Fitted in 1120.168 s +Fitted in 486.031 s Using 300, 100 iterations and 10 chains Variance model: Two-component variance function @@ -2750,9 +2709,9 @@ Hierarchical DFOP path 1 fit with constant variance <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 10:02:52 2023 -Date of summary: Mon Oct 30 11:18:26 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:29:15 2023 +Date of summary: Thu Nov 16 04:59:11 2023 Equations: d_cyan/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * @@ -2771,7 +2730,7 @@ Data: Model predictions using solution type deSolve -Fitted in 1252.502 s +Fitted in 514.477 s Using 300, 100 iterations and 10 chains Variance model: Constant variance @@ -2896,9 +2855,9 @@ Hierarchical DFOP path 1 fit with two-component error <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 10:12:10 2023 -Date of summary: Mon Oct 30 11:18:26 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:31:58 2023 +Date of summary: Thu Nov 16 04:59:11 2023 Equations: d_cyan/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * @@ -2917,7 +2876,7 @@ Data: Model predictions using solution type deSolve -Fitted in 1809.832 s +Fitted in 677.928 s Using 300, 100 iterations and 10 chains Variance model: Two-component variance function @@ -3042,9 +3001,9 @@ Hierarchical SFORB path 1 fit with constant variance <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 10:02:30 2023 -Date of summary: Mon Oct 30 11:18:26 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:29:33 2023 +Date of summary: Thu Nov 16 04:59:11 2023 Equations: d_cyan_free/dt = - k_cyan_free * cyan_free - k_cyan_free_bound * @@ -3062,7 +3021,7 @@ Data: Model predictions using solution type deSolve -Fitted in 1230.946 s +Fitted in 532.937 s Using 300, 100 iterations and 10 chains Variance model: Constant variance @@ -3207,9 +3166,9 @@ Hierarchical SFORB path 1 fit with two-component error <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 10:09:13 2023 -Date of summary: Mon Oct 30 11:18:26 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:31:58 2023 +Date of summary: Thu Nov 16 04:59:11 2023 Equations: d_cyan_free/dt = - k_cyan_free * cyan_free - k_cyan_free_bound * @@ -3227,7 +3186,7 @@ Data: Model predictions using solution type deSolve -Fitted in 1633.433 s +Fitted in 677.936 s Using 300, 100 iterations and 10 chains Variance model: Two-component variance function @@ -3372,14 +3331,142 @@ Hierarchical HS path 1 fit with constant variance <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 10:02:52 2023 -Date of summary: Mon Oct 30 11:18:27 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:29:18 2023 +Date of summary: Thu Nov 16 04:59:11 2023 Equations: -d_cyan/dt = - ifelse(time -<p></p></code> -</pre> +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 518.128 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 + 102.8845 -3.4495 -4.9355 -5.6040 0.6468 + f_cyan_ilr_2 f_JCZ38_qlogis log_k1 log_k2 log_tb + 1.2396 9.7220 -2.9079 -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 5.406 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 1.013 0.0000 +f_cyan_ilr_1 0.000 0.00 0.00 0.000 0.6367 +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 2.038 0.00 0.0000 0.0000 0.0000 +f_JCZ38_qlogis 0.000 10.33 0.0000 0.0000 0.0000 +log_k1 0.000 0.00 0.7006 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 0.6773 + +Starting values for error model parameters: +a.1 + 1 + +Results: + +Likelihood computed by importance sampling + AIC BIC logLik + 2427 2419 -1194 + +Optimised parameters: + est. lower upper +cyan_0 101.9660 1.005e+02 1.035e+02 +log_k_JCZ38 -3.4698 -4.716e+00 -2.224e+00 +log_k_J9Z38 -5.0947 -5.740e+00 -4.450e+00 +log_k_JSE76 -5.5977 -6.321e+00 -4.875e+00 +f_cyan_ilr_1 0.6595 3.734e-01 9.456e-01 +f_cyan_ilr_2 0.5905 1.664e-01 1.015e+00 +f_JCZ38_qlogis 25.8627 -4.224e+05 4.225e+05 +log_k1 -3.0884 -3.453e+00 -2.723e+00 +log_k2 -4.3877 -4.778e+00 -3.998e+00 +log_tb 2.3057 1.715e+00 2.896e+00 +a.1 3.3228 NA NA +SD.log_k_JCZ38 1.4071 NA NA +SD.log_k_J9Z38 0.5774 NA NA +SD.log_k_JSE76 0.6214 NA NA +SD.f_cyan_ilr_1 0.3058 NA NA +SD.f_cyan_ilr_2 0.3470 NA NA +SD.f_JCZ38_qlogis 0.0644 NA NA +SD.log_k1 0.3994 NA NA +SD.log_k2 0.4373 NA NA +SD.log_tb 0.6419 NA NA + +Correlation is not available + +Random effects: + est. lower upper +SD.log_k_JCZ38 1.4071 NA NA +SD.log_k_J9Z38 0.5774 NA NA +SD.log_k_JSE76 0.6214 NA NA +SD.f_cyan_ilr_1 0.3058 NA NA +SD.f_cyan_ilr_2 0.3470 NA NA +SD.f_JCZ38_qlogis 0.0644 NA NA +SD.log_k1 0.3994 NA NA +SD.log_k2 0.4373 NA NA +SD.log_tb 0.6419 NA NA + +Variance model: + est. lower upper +a.1 3.323 NA NA + +Backtransformed parameters: + est. lower upper +cyan_0 1.020e+02 1.005e+02 1.035e+02 +k_JCZ38 3.112e-02 8.951e-03 1.082e-01 +k_J9Z38 6.129e-03 3.216e-03 1.168e-02 +k_JSE76 3.706e-03 1.798e-03 7.639e-03 +f_cyan_to_JCZ38 5.890e-01 NA NA +f_cyan_to_J9Z38 2.318e-01 NA NA +f_JCZ38_to_JSE76 1.000e+00 0.000e+00 1.000e+00 +k1 4.558e-02 3.164e-02 6.565e-02 +k2 1.243e-02 8.417e-03 1.835e-02 +tb 1.003e+01 5.557e+00 1.811e+01 + +Resulting formation fractions: + ff +cyan_JCZ38 5.890e-01 +cyan_J9Z38 2.318e-01 +cyan_sink 1.793e-01 +JCZ38_JSE76 1.000e+00 +JCZ38_sink 5.861e-12 + +Estimated disappearance times: + DT50 DT90 DT50back DT50_k1 DT50_k2 +cyan 29.02 158.51 47.72 15.21 55.77 +JCZ38 22.27 73.98 NA NA NA +J9Z38 113.09 375.69 NA NA NA +JSE76 187.01 621.23 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> @@ -3390,9 +3477,9 @@ Hierarchical FOMC path 2 fit with two-component error <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 10:32:26 2023 -Date of summary: Mon Oct 30 11:18:27 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:40:28 2023 +Date of summary: Thu Nov 16 04:59:11 2023 Equations: d_cyan/dt = - (alpha/beta) * 1/((time/beta) + 1) * cyan @@ -3407,7 +3494,7 @@ Data: Model predictions using solution type deSolve -Fitted in 1185.728 s +Fitted in 499.317 s Using 300, 100 iterations and 10 chains Variance model: Two-component variance function @@ -3556,9 +3643,9 @@ Hierarchical DFOP path 2 fit with constant variance <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 10:34:49 2023 -Date of summary: Mon Oct 30 11:18:27 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:41:25 2023 +Date of summary: Thu Nov 16 04:59:11 2023 Equations: d_cyan/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * @@ -3578,7 +3665,7 @@ Data: Model predictions using solution type deSolve -Fitted in 1329.843 s +Fitted in 555.724 s Using 300, 100 iterations and 10 chains Variance model: Constant variance @@ -3747,9 +3834,9 @@ Hierarchical DFOP path 2 fit with two-component error <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 10:41:05 2023 -Date of summary: Mon Oct 30 11:18:27 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:44:08 2023 +Date of summary: Thu Nov 16 04:59:11 2023 Equations: d_cyan/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * @@ -3769,7 +3856,7 @@ Data: Model predictions using solution type deSolve -Fitted in 1705.043 s +Fitted in 718.988 s Using 300, 100 iterations and 10 chains Variance model: Two-component variance function @@ -3938,9 +4025,9 @@ Hierarchical SFORB path 2 fit with constant variance <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 10:35:39 2023 -Date of summary: Mon Oct 30 11:18:27 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:41:22 2023 +Date of summary: Thu Nov 16 04:59:11 2023 Equations: d_cyan_free/dt = - k_cyan_free * cyan_free - k_cyan_free_bound * @@ -3958,7 +4045,7 @@ Data: Model predictions using solution type deSolve -Fitted in 1379.466 s +Fitted in 553.276 s Using 300, 100 iterations and 10 chains Variance model: Constant variance @@ -4134,9 +4221,9 @@ Hierarchical SFORB path 2 fit with two-component error <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 10:41:39 2023 -Date of summary: Mon Oct 30 11:18:27 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:44:02 2023 +Date of summary: Thu Nov 16 04:59:11 2023 Equations: d_cyan_free/dt = - k_cyan_free * cyan_free - k_cyan_free_bound * @@ -4154,7 +4241,7 @@ Data: Model predictions using solution type deSolve -Fitted in 1739.402 s +Fitted in 713.14 s Using 300, 100 iterations and 10 chains Variance model: Two-component variance function @@ -4335,9 +4422,9 @@ error <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 11:12:56 2023 -Date of summary: Mon Oct 30 11:18:27 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:57:07 2023 +Date of summary: Thu Nov 16 04:59:11 2023 Equations: d_cyan/dt = - (alpha/beta) * 1/((time/beta) + 1) * cyan @@ -4352,7 +4439,7 @@ Data: Model predictions using solution type deSolve -Fitted in 1872.856 s +Fitted in 776.732 s Using 300, 100 iterations and 10 chains Variance model: Two-component variance function @@ -4478,9 +4565,9 @@ variance <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 11:17:06 2023 -Date of summary: Mon Oct 30 11:18:27 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:58:51 2023 +Date of summary: Thu Nov 16 04:59:11 2023 Equations: d_cyan/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * @@ -4500,7 +4587,7 @@ Data: Model predictions using solution type deSolve -Fitted in 2122.961 s +Fitted in 880.94 s Using 300, 100 iterations and 10 chains Variance model: Constant variance @@ -4577,12 +4664,12 @@ f_JSE76_qlogis 1.9658 NA NA log_k1 -1.9503 NA NA log_k2 -4.4745 NA NA g_qlogis -0.4967 NA NA -a.1 2.7461 2.59886 2.8932 +a.1 2.7461 2.59274 2.8994 SD.log_k_JCZ38 1.3178 0.47602 2.1596 SD.log_k_J9Z38 0.7022 0.15061 1.2538 -SD.log_k_JSE76 0.6566 0.15614 1.1570 +SD.log_k_JSE76 0.6566 0.15613 1.1570 SD.f_cyan_ilr_1 0.3409 0.11666 0.5652 -SD.f_cyan_ilr_2 0.4385 0.09483 0.7821 +SD.f_cyan_ilr_2 0.4385 0.09482 0.7821 SD.log_k1 0.7381 0.25599 1.2202 SD.log_k2 0.5133 0.18152 0.8450 SD.g_qlogis 0.9866 0.35681 1.6164 @@ -4593,16 +4680,16 @@ Random effects: est. lower upper SD.log_k_JCZ38 1.3178 0.47602 2.1596 SD.log_k_J9Z38 0.7022 0.15061 1.2538 -SD.log_k_JSE76 0.6566 0.15614 1.1570 +SD.log_k_JSE76 0.6566 0.15613 1.1570 SD.f_cyan_ilr_1 0.3409 0.11666 0.5652 -SD.f_cyan_ilr_2 0.4385 0.09483 0.7821 +SD.f_cyan_ilr_2 0.4385 0.09482 0.7821 SD.log_k1 0.7381 0.25599 1.2202 SD.log_k2 0.5133 0.18152 0.8450 SD.g_qlogis 0.9866 0.35681 1.6164 Variance model: est. lower upper -a.1 2.746 2.599 2.893 +a.1 2.746 2.593 2.899 Backtransformed parameters: est. lower upper @@ -4644,9 +4731,9 @@ error <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 11:17:59 2023 -Date of summary: Mon Oct 30 11:18:27 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:58:58 2023 +Date of summary: Thu Nov 16 04:59:11 2023 Equations: d_cyan/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * @@ -4666,7 +4753,7 @@ Data: Model predictions using solution type deSolve -Fitted in 2175.807 s +Fitted in 887.853 s Using 300, 100 iterations and 10 chains Variance model: Two-component variance function @@ -4810,9 +4897,9 @@ variance <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 11:17:04 2023 -Date of summary: Mon Oct 30 11:18:27 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:58:49 2023 +Date of summary: Thu Nov 16 04:59:11 2023 Equations: d_cyan_free/dt = - k_cyan_free * cyan_free - k_cyan_free_bound * @@ -4830,7 +4917,7 @@ Data: Model predictions using solution type deSolve -Fitted in 2121.218 s +Fitted in 878.878 s Using 300, 100 iterations and 10 chains Variance model: Constant variance @@ -4981,9 +5068,9 @@ error <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 11:18:24 2023 -Date of summary: Mon Oct 30 11:18:27 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:59:10 2023 +Date of summary: Thu Nov 16 04:59:11 2023 Equations: d_cyan_free/dt = - k_cyan_free * cyan_free - k_cyan_free_bound * @@ -5001,7 +5088,7 @@ Data: Model predictions using solution type deSolve -Fitted in 2200.603 s +Fitted in 899.539 s Using 300, 100 iterations and 10 chains Variance model: Two-component variance function @@ -5150,23 +5237,23 @@ JSE76 25.44 84.51 NA NA NA <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 4.3.1 (2023-06-16) +<pre><code>R version 4.3.2 (2023-10-31) Platform: x86_64-pc-linux-gnu (64-bit) -Running under: Ubuntu 22.04.3 LTS +Running under: Debian GNU/Linux 12 (bookworm) Matrix products: default -BLAS: /usr/lib/x86_64-linux-gnu/blas/libblas.so.3.10.0 -LAPACK: /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3.10.0 +BLAS: /usr/lib/x86_64-linux-gnu/blas/libblas.so.3.11.0 +LAPACK: /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3.11.0 locale: - [1] LC_CTYPE=en_US.UTF-8 LC_NUMERIC=C - [3] LC_TIME=en_US.UTF-8 LC_COLLATE=en_US.UTF-8 - [5] LC_MONETARY=en_US.UTF-8 LC_MESSAGES=en_US.UTF-8 - [7] LC_PAPER=en_US.UTF-8 LC_NAME=C + [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=en_US.UTF-8 LC_IDENTIFICATION=C +[11] LC_MEASUREMENT=de_DE.UTF-8 LC_IDENTIFICATION=C -time zone: Europe/Zurich +time zone: Europe/Berlin tzcode source: system (glibc) attached base packages: @@ -5174,62 +5261,55 @@ attached base packages: [8] base other attached packages: -[1] saemix_3.2 npde_3.3 knitr_1.44 mkin_1.2.6 +[1] saemix_3.2 npde_3.3 knitr_1.42 mkin_1.2.6 loaded via a namespace (and not attached): - [1] sass_0.4.7 utf8_1.2.3 generics_0.1.3 stringi_1.7.12 - [5] lattice_0.21-9 digest_0.6.33 magrittr_2.0.3 evaluate_0.22 - [9] grid_4.3.1 fastmap_1.1.1 cellranger_1.1.0 rprojroot_2.0.3 -[13] jsonlite_1.8.7 processx_3.8.2 pkgbuild_1.4.2 deSolve_1.35 -[17] mclust_6.0.0 ps_1.7.5 gridExtra_2.3 purrr_1.0.1 -[21] fansi_1.0.4 scales_1.2.1 codetools_0.2-19 textshaping_0.3.6 -[25] jquerylib_0.1.4 cli_3.6.1 crayon_1.5.2 rlang_1.1.1 -[29] munsell_0.5.0 cachem_1.0.8 yaml_2.3.7 inline_0.3.19 -[33] tools_4.3.1 memoise_2.0.1 dplyr_1.1.2 colorspace_2.1-0 -[37] ggplot2_3.4.2 vctrs_0.6.3 R6_2.5.1 zoo_1.8-12 -[41] lifecycle_1.0.3 stringr_1.5.0 fs_1.6.3 MASS_7.3-60 -[45] ragg_1.2.5 callr_3.7.3 pkgconfig_2.0.3 desc_1.4.2 -[49] pkgdown_2.0.7 bslib_0.5.1 pillar_1.9.0 gtable_0.3.3 -[53] glue_1.6.2 systemfonts_1.0.4 xfun_0.40 tibble_3.2.1 -[57] lmtest_0.9-40 tidyselect_1.2.0 rstudioapi_0.15.0 htmltools_0.5.6.1 -[61] nlme_3.1-163 rmarkdown_2.23 compiler_4.3.1 prettyunits_1.2.0 -[65] readxl_1.4.2 </code></pre> + [1] sass_0.4.6 utf8_1.2.3 generics_0.1.3 stringi_1.7.12 + [5] lattice_0.21-8 digest_0.6.31 magrittr_2.0.3 evaluate_0.21 + [9] grid_4.3.2 fastmap_1.1.1 cellranger_1.1.0 rprojroot_2.0.3 +[13] jsonlite_1.8.4 processx_3.8.1 pkgbuild_1.4.0 deSolve_1.35 +[17] DBI_1.1.3 mclust_6.0.0 ps_1.7.5 gridExtra_2.3 +[21] purrr_1.0.1 fansi_1.0.4 scales_1.2.1 codetools_0.2-19 +[25] textshaping_0.3.6 jquerylib_0.1.4 cli_3.6.1 crayon_1.5.2 +[29] rlang_1.1.1 munsell_0.5.0 cachem_1.0.8 yaml_2.3.7 +[33] inline_0.3.19 tools_4.3.2 memoise_2.0.1 dplyr_1.1.2 +[37] colorspace_2.1-0 ggplot2_3.4.2 vctrs_0.6.2 R6_2.5.1 +[41] zoo_1.8-12 lifecycle_1.0.3 stringr_1.5.0 fs_1.6.2 +[45] MASS_7.3-60 ragg_1.2.5 callr_3.7.3 pkgconfig_2.0.3 +[49] desc_1.4.2 pkgdown_2.0.7 bslib_0.4.2 pillar_1.9.0 +[53] gtable_0.3.3 glue_1.6.2 systemfonts_1.0.4 highr_0.10 +[57] xfun_0.39 tibble_3.2.1 lmtest_0.9-40 tidyselect_1.2.0 +[61] htmltools_0.5.5 nlme_3.1-163 rmarkdown_2.21 compiler_4.3.2 +[65] prettyunits_1.1.1 readxl_1.4.2 </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: Intel(R) Xeon(R) Gold 6134 CPU @ 3.20GHz</code></pre> -<pre><code>MemTotal: 247605564 kB</code></pre> +<pre><code>CPU model: AMD Ryzen 9 7950X 16-Core Processor</code></pre> +<pre><code>MemTotal: 64927712 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> - + </main><aside class="col-md-3"><nav id="toc"><h2>On this page</h2> + </nav></aside> </div> - <footer><div class="copyright"> + <footer><div class="pkgdown-footer-left"> <p></p> <p>Developed by Johannes Ranke.</p> 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parent degradation kinetics with residue data on dimethenamid and dimethenamid-P</a> - </li> - <li> - <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/prebuilt/2023_mesotrione_parent.html">Testing covariate modelling in hierarchical parent degradation kinetics with residue data on mesotrione</a> - </li> - <li> - <a href="../../articles/prebuilt/2022_cyan_pathway.html">Testing hierarchical pathway kinetics with residue data on cyantraniliprole</a> - </li> - <li> - <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/multistart.html">Short demo of the multistart method</a> - </li> - <li class="divider"> - </li> -<li class="dropdown-header">Performance</li> - <li> - <a 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navigation" name="search-input" data-search-index="../../search.json" id="search-input" placeholder="Search for" autocomplete="off"> +</form> + + <ul class="navbar-nav"> +<li class="nav-item"> + <a class="external-link nav-link" href="https://github.com/jranke/mkin/" aria-label="github"> + <span class="fab fa fab fa-github fa-lg"></span> </a> </li> </ul> </div> -<!--/.nav-collapse --> + + </div> -<!--/.container --> -</div> -<!--/.navbar --> +</nav><div class="container template-article"> + + - - </header><div class="row"> - <div 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> +<div class="row"> + <main id="main" class="col-md-9"><div class="page-header"> + <img src="" class="logo" alt=""><h1>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 30 October 2023</h4> +2023, last compiled on 16 November 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 class="d-none name"><code>2022_dmta_parent.rmd</code></div> </div> @@ -1290,9 +1249,9 @@ Plot of the final NLHM DFOP fit <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: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 11:19:13 2023 -Date of summary: Mon Oct 30 11:19:14 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:59:35 2023 +Date of summary: Thu Nov 16 04:59:35 2023 Equations: d_DMTA/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * @@ -1304,7 +1263,7 @@ Data: Model predictions using solution type analytical -Fitted in 8.975 s +Fitted in 4.4 s Using 300, 100 iterations and 9 chains Variance model: Two-component variance function @@ -1466,9 +1425,9 @@ Hierarchical mkin fit of the SFO model with error model const <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 11:18:56 2023 -Date of summary: Mon Oct 30 11:21:30 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:59:26 2023 +Date of summary: Thu Nov 16 05:00:43 2023 Equations: d_DMTA/dt = - k_DMTA * DMTA @@ -1478,7 +1437,7 @@ Data: Model predictions using solution type analytical -Fitted in 1.899 s +Fitted in 0.788 s Using 300, 100 iterations and 9 chains Variance model: Constant variance @@ -1538,9 +1497,9 @@ Hierarchical mkin fit of the SFO model with error model tc <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 11:19:00 2023 -Date of summary: Mon Oct 30 11:21:30 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:59:28 2023 +Date of summary: Thu Nov 16 05:00:43 2023 Equations: d_DMTA/dt = - k_DMTA * DMTA @@ -1550,7 +1509,7 @@ Data: Model predictions using solution type analytical -Fitted in 5.364 s +Fitted in 2.428 s Using 300, 100 iterations and 9 chains Variance model: Two-component variance function @@ -1612,9 +1571,9 @@ Hierarchical mkin fit of the FOMC model with error model const <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 11:18:57 2023 -Date of summary: Mon Oct 30 11:21:30 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:59:27 2023 +Date of summary: Thu Nov 16 05:00:43 2023 Equations: d_DMTA/dt = - (alpha/beta) * 1/((time/beta) + 1) * DMTA @@ -1624,7 +1583,7 @@ Data: Model predictions using solution type analytical -Fitted in 2.944 s +Fitted in 1.28 s Using 300, 100 iterations and 9 chains Variance model: Constant variance @@ -1689,9 +1648,9 @@ Hierarchical mkin fit of the FOMC model with error model tc <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 11:19:01 2023 -Date of summary: Mon Oct 30 11:21:30 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:59:28 2023 +Date of summary: Thu Nov 16 05:00:43 2023 Equations: d_DMTA/dt = - (alpha/beta) * 1/((time/beta) + 1) * DMTA @@ -1701,7 +1660,7 @@ Data: Model predictions using solution type analytical -Fitted in 6.228 s +Fitted in 2.793 s Using 300, 100 iterations and 9 chains Variance model: Two-component variance function @@ -1768,9 +1727,9 @@ Hierarchical mkin fit of the DFOP model with error model const <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 11:18:57 2023 -Date of summary: Mon Oct 30 11:21:30 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:59:27 2023 +Date of summary: Thu Nov 16 05:00:43 2023 Equations: d_DMTA/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * @@ -1782,7 +1741,7 @@ Data: Model predictions using solution type analytical -Fitted in 3.231 s +Fitted in 1.752 s Using 300, 100 iterations and 9 chains Variance model: Constant variance @@ -1852,9 +1811,9 @@ Hierarchical mkin fit of the DFOP model with error model tc <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 11:19:01 2023 -Date of summary: Mon Oct 30 11:21:30 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:59:29 2023 +Date of summary: Thu Nov 16 05:00:43 2023 Equations: d_DMTA/dt = - ((k1 * g * exp(-k1 * time) + k2 * (1 - g) * exp(-k2 * @@ -1866,7 +1825,7 @@ Data: Model predictions using solution type analytical -Fitted in 6.71 s +Fitted in 3.186 s Using 300, 100 iterations and 9 chains Variance model: Two-component variance function @@ -1938,27 +1897,166 @@ Hierarchical mkin fit of the HS model with error model const <pre><code> saemix version used for fitting: 3.2 mkin version used for pre-fitting: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 11:18:59 2023 -Date of summary: Mon Oct 30 11:21:30 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:59:28 2023 +Date of summary: Thu Nov 16 05:00:43 2023 Equations: -d_DMTA/dt = - ifelse(time -<p></p></code> +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 2.28 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: 1.2.6 -R version used for fitting: 4.3.1 -Date of fit: Mon Oct 30 11:19:02 2023 -Date of summary: Mon Oct 30 11:21:30 2023 +R version used for fitting: 4.3.2 +Date of fit: Thu Nov 16 04:59:29 2023 +Date of summary: Thu Nov 16 05:00:43 2023 Equations: -d_DMTA/dt = - ifelse(time -<p></p></code> -</pre></pre> +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 3.658 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 97.76571 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> @@ -2007,23 +2105,23 @@ Convergence plot for the NLHM HS fit with two-component error <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 4.3.1 (2023-06-16) +<pre><code>R version 4.3.2 (2023-10-31) Platform: x86_64-pc-linux-gnu (64-bit) -Running under: Ubuntu 22.04.3 LTS +Running under: Debian GNU/Linux 12 (bookworm) Matrix products: default -BLAS: /usr/lib/x86_64-linux-gnu/blas/libblas.so.3.10.0 -LAPACK: /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3.10.0 +BLAS: /usr/lib/x86_64-linux-gnu/blas/libblas.so.3.11.0 +LAPACK: /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3.11.0 locale: - [1] LC_CTYPE=en_US.UTF-8 LC_NUMERIC=C - [3] LC_TIME=en_US.UTF-8 LC_COLLATE=en_US.UTF-8 - [5] LC_MONETARY=en_US.UTF-8 LC_MESSAGES=en_US.UTF-8 - [7] LC_PAPER=en_US.UTF-8 LC_NAME=C + [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=en_US.UTF-8 LC_IDENTIFICATION=C +[11] LC_MEASUREMENT=de_DE.UTF-8 LC_IDENTIFICATION=C -time zone: Europe/Zurich +time zone: Europe/Berlin tzcode source: system (glibc) attached base packages: @@ -2031,59 +2129,52 @@ attached base packages: [8] base other attached packages: -[1] saemix_3.2 npde_3.3 knitr_1.44 mkin_1.2.6 +[1] saemix_3.2 npde_3.3 knitr_1.42 mkin_1.2.6 loaded via a namespace (and not attached): - [1] sass_0.4.7 utf8_1.2.3 generics_0.1.3 stringi_1.7.12 - [5] lattice_0.21-9 digest_0.6.33 magrittr_2.0.3 evaluate_0.22 - [9] grid_4.3.1 fastmap_1.1.1 rprojroot_2.0.3 jsonlite_1.8.7 -[13] mclust_6.0.0 gridExtra_2.3 purrr_1.0.1 fansi_1.0.4 -[17] scales_1.2.1 codetools_0.2-19 textshaping_0.3.6 jquerylib_0.1.4 -[21] cli_3.6.1 rlang_1.1.1 munsell_0.5.0 cachem_1.0.8 -[25] yaml_2.3.7 tools_4.3.1 memoise_2.0.1 dplyr_1.1.2 -[29] colorspace_2.1-0 ggplot2_3.4.2 vctrs_0.6.3 R6_2.5.1 -[33] zoo_1.8-12 lifecycle_1.0.3 stringr_1.5.0 fs_1.6.3 -[37] MASS_7.3-60 ragg_1.2.5 pkgconfig_2.0.3 desc_1.4.2 -[41] pkgdown_2.0.7 bslib_0.5.1 pillar_1.9.0 gtable_0.3.3 -[45] glue_1.6.2 systemfonts_1.0.4 xfun_0.40 tibble_3.2.1 -[49] lmtest_0.9-40 tidyselect_1.2.0 rstudioapi_0.15.0 htmltools_0.5.6.1 -[53] nlme_3.1-163 rmarkdown_2.23 compiler_4.3.1 </code></pre> + [1] sass_0.4.6 utf8_1.2.3 generics_0.1.3 stringi_1.7.12 + [5] lattice_0.21-8 digest_0.6.31 magrittr_2.0.3 evaluate_0.21 + [9] grid_4.3.2 fastmap_1.1.1 rprojroot_2.0.3 jsonlite_1.8.4 +[13] DBI_1.1.3 mclust_6.0.0 gridExtra_2.3 purrr_1.0.1 +[17] fansi_1.0.4 scales_1.2.1 codetools_0.2-19 textshaping_0.3.6 +[21] jquerylib_0.1.4 cli_3.6.1 rlang_1.1.1 munsell_0.5.0 +[25] cachem_1.0.8 yaml_2.3.7 tools_4.3.2 memoise_2.0.1 +[29] dplyr_1.1.2 colorspace_2.1-0 ggplot2_3.4.2 vctrs_0.6.2 +[33] R6_2.5.1 zoo_1.8-12 lifecycle_1.0.3 stringr_1.5.0 +[37] fs_1.6.2 MASS_7.3-60 ragg_1.2.5 pkgconfig_2.0.3 +[41] desc_1.4.2 pkgdown_2.0.7 bslib_0.4.2 pillar_1.9.0 +[45] gtable_0.3.3 glue_1.6.2 systemfonts_1.0.4 highr_0.10 +[49] xfun_0.39 tibble_3.2.1 lmtest_0.9-40 tidyselect_1.2.0 +[53] htmltools_0.5.5 nlme_3.1-163 rmarkdown_2.21 compiler_4.3.2 </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: Intel(R) Xeon(R) Gold 6134 CPU @ 3.20GHz</code></pre> -<pre><code>MemTotal: 247605564 kB</code></pre> +<pre><code>CPU model: AMD Ryzen 9 7950X 16-Core Processor</code></pre> +<pre><code>MemTotal: 64927712 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> - + </main><aside class="col-md-3"><nav id="toc"><h2>On this page</h2> + </nav></aside> </div> - <footer><div class="copyright"> + <footer><div class="pkgdown-footer-left"> <p></p> <p>Developed by Johannes Ranke.</p> </div> -<div class="pkgdown"> +<div class="pkgdown-footer-right"> <p></p> <p>Site built with <a href="https://pkgdown.r-lib.org/" class="external-link">pkgdown</a> 2.0.7.</p> </div> - </footer> + </footer> </div> - </body> diff --git a/docs/articles/prebuilt/2022_dmta_parent_files/figure-html/convergence-saem-dfop-const-1.png 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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 20 April 2023, -last compiled on 30 October 2023</h4> +last compiled on 16 November 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 class="d-none name"><code>2022_dmta_pathway.rmd</code></div> </div> @@ -1979,23 +1938,23 @@ error<a class="anchor" aria-label="anchor" href="#improved-fit-of-the-sforb-path <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 4.3.1 (2023-06-16) +<pre><code>R version 4.3.2 (2023-10-31) Platform: x86_64-pc-linux-gnu (64-bit) -Running under: Ubuntu 22.04.3 LTS +Running under: Debian GNU/Linux 12 (bookworm) Matrix products: default -BLAS: /usr/lib/x86_64-linux-gnu/blas/libblas.so.3.10.0 -LAPACK: /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3.10.0 +BLAS: /usr/lib/x86_64-linux-gnu/blas/libblas.so.3.11.0 +LAPACK: /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3.11.0 locale: - [1] LC_CTYPE=en_US.UTF-8 LC_NUMERIC=C - [3] LC_TIME=en_US.UTF-8 LC_COLLATE=en_US.UTF-8 - [5] LC_MONETARY=en_US.UTF-8 LC_MESSAGES=en_US.UTF-8 - [7] LC_PAPER=en_US.UTF-8 LC_NAME=C + [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=en_US.UTF-8 LC_IDENTIFICATION=C +[11] LC_MEASUREMENT=de_DE.UTF-8 LC_IDENTIFICATION=C -time zone: Europe/Zurich +time zone: Europe/Berlin tzcode source: system (glibc) attached base packages: @@ -2003,61 +1962,54 @@ attached base packages: [8] base other attached packages: -[1] saemix_3.2 npde_3.3 knitr_1.44 mkin_1.2.6 +[1] saemix_3.2 npde_3.3 knitr_1.42 mkin_1.2.6 loaded via a namespace (and not attached): - [1] sass_0.4.7 utf8_1.2.3 generics_0.1.3 stringi_1.7.12 - [5] lattice_0.21-9 digest_0.6.33 magrittr_2.0.3 evaluate_0.22 - [9] grid_4.3.1 fastmap_1.1.1 rprojroot_2.0.3 jsonlite_1.8.7 -[13] processx_3.8.2 pkgbuild_1.4.2 deSolve_1.35 mclust_6.0.0 -[17] ps_1.7.5 gridExtra_2.3 purrr_1.0.1 fansi_1.0.4 -[21] scales_1.2.1 codetools_0.2-19 textshaping_0.3.6 jquerylib_0.1.4 -[25] cli_3.6.1 crayon_1.5.2 rlang_1.1.1 munsell_0.5.0 -[29] cachem_1.0.8 yaml_2.3.7 inline_0.3.19 tools_4.3.1 -[33] memoise_2.0.1 dplyr_1.1.2 colorspace_2.1-0 ggplot2_3.4.2 -[37] vctrs_0.6.3 R6_2.5.1 zoo_1.8-12 lifecycle_1.0.3 -[41] stringr_1.5.0 fs_1.6.3 MASS_7.3-60 ragg_1.2.5 -[45] callr_3.7.3 pkgconfig_2.0.3 desc_1.4.2 pkgdown_2.0.7 -[49] bslib_0.5.1 pillar_1.9.0 gtable_0.3.3 glue_1.6.2 -[53] systemfonts_1.0.4 xfun_0.40 tibble_3.2.1 lmtest_0.9-40 -[57] tidyselect_1.2.0 rstudioapi_0.15.0 htmltools_0.5.6.1 nlme_3.1-163 -[61] rmarkdown_2.23 compiler_4.3.1 prettyunits_1.2.0</code></pre> + [1] sass_0.4.6 utf8_1.2.3 generics_0.1.3 stringi_1.7.12 + [5] lattice_0.21-8 digest_0.6.31 magrittr_2.0.3 evaluate_0.21 + [9] grid_4.3.2 fastmap_1.1.1 rprojroot_2.0.3 jsonlite_1.8.4 +[13] processx_3.8.1 pkgbuild_1.4.0 deSolve_1.35 DBI_1.1.3 +[17] mclust_6.0.0 ps_1.7.5 gridExtra_2.3 purrr_1.0.1 +[21] fansi_1.0.4 scales_1.2.1 codetools_0.2-19 textshaping_0.3.6 +[25] jquerylib_0.1.4 cli_3.6.1 crayon_1.5.2 rlang_1.1.1 +[29] munsell_0.5.0 cachem_1.0.8 yaml_2.3.7 inline_0.3.19 +[33] tools_4.3.2 memoise_2.0.1 dplyr_1.1.2 colorspace_2.1-0 +[37] ggplot2_3.4.2 vctrs_0.6.2 R6_2.5.1 zoo_1.8-12 +[41] lifecycle_1.0.3 stringr_1.5.0 fs_1.6.2 MASS_7.3-60 +[45] ragg_1.2.5 callr_3.7.3 pkgconfig_2.0.3 desc_1.4.2 +[49] pkgdown_2.0.7 bslib_0.4.2 pillar_1.9.0 gtable_0.3.3 +[53] glue_1.6.2 systemfonts_1.0.4 highr_0.10 xfun_0.39 +[57] tibble_3.2.1 lmtest_0.9-40 tidyselect_1.2.0 htmltools_0.5.5 +[61] nlme_3.1-163 rmarkdown_2.21 compiler_4.3.2 prettyunits_1.1.1</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: Intel(R) Xeon(R) Gold 6134 CPU @ 3.20GHz</code></pre> -<pre><code>MemTotal: 247605564 kB</code></pre> +<pre><code>CPU model: AMD Ryzen 9 7950X 16-Core Processor</code></pre> +<pre><code>MemTotal: 64927712 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> + </main><aside class="col-md-3"><nav id="toc"><h2>On this page</h2> + </nav></aside> </div> -</div> - - <footer><div class="copyright"> + <footer><div class="pkgdown-footer-left"> <p></p> <p>Developed by Johannes Ranke.</p> </div> -<div class="pkgdown"> +<div class="pkgdown-footer-right"> <p></p> <p>Site built with 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class="fab fa fab fa-github fa-lg"></span> </a> </li> </ul> </div> -<!--/.nav-collapse --> + + </div> -<!--/.container --> -</div> -<!--/.navbar --> +</nav><div class="container template-article"> + - - </header><div class="row"> - <div class="col-md-9 contents"> - <div class="page-header toc-ignore"> - <h1 data-toc-skip>Testing covariate modelling in hierarchical -parent degradation kinetics with residue data on mesotrione</h1> + +<div class="row"> + <main id="main" class="col-md-9"><div class="page-header"> + <img src="" class="logo" alt=""><h1>Testing covariate modelling in hierarchical parent degradation kinetics with residue data on mesotrione</h1> <h4 data-toc-skip class="author">Johannes Ranke</h4> <h4 data-toc-skip class="date">Last change on 4 August 2023, -last compiled on 13 Oktober 2023</h4> +last compiled on 16 November 2023</h4> <small class="dont-index">Source: <a href="https://github.com/jranke/mkin/blob/HEAD/vignettes/prebuilt/2023_mesotrione_parent.rmd" class="external-link"><code>vignettes/prebuilt/2023_mesotrione_parent.rmd</code></a></small> - <div class="hidden name"><code>2023_mesotrione_parent.rmd</code></div> - + <div class="d-none name"><code>2023_mesotrione_parent.rmd</code></div> </div> @@ -2480,7 +2439,7 @@ further refined to make them fully identifiable.</p> <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 4.3.1 (2023-06-16) +<pre><code>R version 4.3.2 (2023-10-31) Platform: x86_64-pc-linux-gnu (64-bit) Running under: Debian GNU/Linux 12 (bookworm) @@ -2509,19 +2468,18 @@ other attached packages: loaded via a namespace (and not attached): [1] sass_0.4.6 utf8_1.2.3 generics_0.1.3 stringi_1.7.12 [5] lattice_0.21-8 digest_0.6.31 magrittr_2.0.3 evaluate_0.21 - [9] grid_4.3.1 fastmap_1.1.1 cellranger_1.1.0 rprojroot_2.0.3 -[13] jsonlite_1.8.4 DBI_1.1.3 mclust_6.0.0 gridExtra_2.3 -[17] purrr_1.0.1 fansi_1.0.4 scales_1.2.1 codetools_0.2-19 -[21] textshaping_0.3.6 jquerylib_0.1.4 cli_3.6.1 rlang_1.1.1 -[25] munsell_0.5.0 cachem_1.0.8 yaml_2.3.7 tools_4.3.1 -[29] memoise_2.0.1 dplyr_1.1.2 colorspace_2.1-0 ggplot2_3.4.2 -[33] vctrs_0.6.2 R6_2.5.1 zoo_1.8-12 lifecycle_1.0.3 -[37] stringr_1.5.0 fs_1.6.2 MASS_7.3-60 ragg_1.2.5 -[41] pkgconfig_2.0.3 desc_1.4.2 pkgdown_2.0.7 bslib_0.4.2 -[45] pillar_1.9.0 gtable_0.3.3 glue_1.6.2 systemfonts_1.0.4 -[49] highr_0.10 xfun_0.39 tibble_3.2.1 lmtest_0.9-40 -[53] tidyselect_1.2.0 htmltools_0.5.5 nlme_3.1-162 rmarkdown_2.21 -[57] compiler_4.3.1 readxl_1.4.2 </code></pre> + [9] grid_4.3.2 fastmap_1.1.1 rprojroot_2.0.3 jsonlite_1.8.4 +[13] DBI_1.1.3 mclust_6.0.0 gridExtra_2.3 purrr_1.0.1 +[17] fansi_1.0.4 scales_1.2.1 textshaping_0.3.6 jquerylib_0.1.4 +[21] cli_3.6.1 rlang_1.1.1 munsell_0.5.0 cachem_1.0.8 +[25] yaml_2.3.7 tools_4.3.2 memoise_2.0.1 dplyr_1.1.2 +[29] colorspace_2.1-0 ggplot2_3.4.2 vctrs_0.6.2 R6_2.5.1 +[33] zoo_1.8-12 lifecycle_1.0.3 stringr_1.5.0 fs_1.6.2 +[37] MASS_7.3-60 ragg_1.2.5 pkgconfig_2.0.3 desc_1.4.2 +[41] pkgdown_2.0.7 bslib_0.4.2 pillar_1.9.0 gtable_0.3.3 +[45] glue_1.6.2 systemfonts_1.0.4 xfun_0.39 tibble_3.2.1 +[49] lmtest_0.9-40 tidyselect_1.2.0 htmltools_0.5.5 nlme_3.1-163 +[53] rmarkdown_2.21 compiler_4.3.2 </code></pre> </div> <div class="section level3"> <h3 id="hardware-info">Hardware info<a class="anchor" aria-label="anchor" href="#hardware-info"></a> @@ -2530,34 +2488,27 @@ loaded via a namespace (and not attached): <pre><code>MemTotal: 64928100 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> + </main><aside class="col-md-3"><nav id="toc"><h2>On this page</h2> + </nav></aside> </div> -</div> - - <footer><div class="copyright"> + <footer><div class="pkgdown-footer-left"> <p></p> <p>Developed by Johannes Ranke.</p> </div> -<div class="pkgdown"> +<div class="pkgdown-footer-right"> 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class="dropdown-item" href="../articles/prebuilt/2022_dmta_parent.html">Testing hierarchical parent degradation kinetics with residue data on dimethenamid and dimethenamid-P</a> + <a class="dropdown-item" href="../articles/prebuilt/2022_dmta_pathway.html">Testing hierarchical pathway kinetics with residue data on dimethenamid and dimethenamid-P</a> + <a class="dropdown-item" href="../articles/prebuilt/2023_mesotrione_parent.html">Testing covariate modelling in hierarchical parent degradation kinetics with residue data on mesotrione</a> + <a class="dropdown-item" href="../articles/prebuilt/2022_cyan_pathway.html">Testing hierarchical pathway kinetics with residue data on cyantraniliprole</a> + <a class="dropdown-item" href="../articles/web_only/dimethenamid_2018.html">Comparison of saemix and nlme evaluations of dimethenamid data from 2018</a> + <a class="dropdown-item" href="../articles/web_only/multistart.html">Short demo of the multistart method</a> + <div 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-<li> - <a href="https://github.com/jranke/mkin/" class="external-link"> - <span class="fab fa-github fa-lg"></span> +<form class="form-inline my-2 my-lg-0" role="search"> + <input type="search" class="form-control me-sm-2" aria-label="Toggle navigation" name="search-input" data-search-index="../search.json" id="search-input" placeholder="Search for" autocomplete="off"> +</form> + + <ul class="navbar-nav"> +<li class="nav-item"> + <a class="external-link nav-link" href="https://github.com/jranke/mkin/" aria-label="github"> + <span class="fab fa fab fa-github fa-lg"></span> </a> </li> </ul> </div> -<!--/.nav-collapse --> + + </div> -<!--/.container --> -</div> -<!--/.navbar --> +</nav><div class="container template-article"> + + - - </header><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> +<div class="row"> + <main id="main" class="col-md-9"><div class="page-header"> + <img src="" class="logo" alt=""><h1>Calculation of time weighted average concentrations with mkin</h1> <h4 data-toc-skip class="author">Johannes Ranke</h4> <h4 data-toc-skip class="date">Last change 18 September 2019 -(rebuilt 2023-10-30)</h4> +(rebuilt 2023-11-16)</h4> <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 class="d-none name"><code>twa.rmd</code></div> </div> @@ -214,32 +173,27 @@ 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>. </div> </div> - </div> - - <div class="col-md-3 hidden-xs hidden-sm" id="pkgdown-sidebar"> - - </div> - + 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hierarchical models (nonlinear mixed-effects models)</h6> + <a class="dropdown-item" href="../../articles/prebuilt/2022_dmta_parent.html">Testing hierarchical parent degradation kinetics with residue data on dimethenamid and dimethenamid-P</a> + <a class="dropdown-item" href="../../articles/prebuilt/2022_dmta_pathway.html">Testing hierarchical pathway kinetics with residue data on dimethenamid and dimethenamid-P</a> + <a class="dropdown-item" href="../../articles/prebuilt/2023_mesotrione_parent.html">Testing covariate modelling in hierarchical parent degradation kinetics with residue data on mesotrione</a> + <a class="dropdown-item" href="../../articles/prebuilt/2022_cyan_pathway.html">Testing hierarchical pathway kinetics with residue data on cyantraniliprole</a> + <a class="dropdown-item" href="../../articles/web_only/dimethenamid_2018.html">Comparison of saemix and nlme evaluations of dimethenamid data from 2018</a> + <a class="dropdown-item" 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data-toc-skip>Evaluation of example datasets from Attachment 1 -to the US EPA SOP for the NAFTA guidance</h1> + +<div class="row"> + <main id="main" class="col-md-9"><div class="page-header"> + <img src="" class="logo" alt=""><h1>Evaluation of example datasets from Attachment 1 to the US EPA SOP for the NAFTA guidance</h1> <h4 data-toc-skip class="author">Johannes Ranke</h4> <h4 data-toc-skip class="date">26 February 2019 (rebuilt -2023-10-30)</h4> +2023-11-16)</h4> <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 class="d-none name"><code>NAFTA_examples.rmd</code></div> </div> @@ -1079,34 +1038,27 @@ Pesticide Degradation.”</span> <a href="https://www.epa.gov/pesticide-science- </div> </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> + </main><aside class="col-md-3"><nav id="toc"><h2>On this page</h2> + </nav></aside> </div> -</div> - - <footer><div class="copyright"> + <footer><div class="pkgdown-footer-left"> <p></p> <p>Developed by Johannes Ranke.</p> </div> -<div class="pkgdown"> +<div class="pkgdown-footer-right"> <p></p> <p>Site built with <a href="https://pkgdown.r-lib.org/" class="external-link">pkgdown</a> 2.0.7.</p> </div> - </footer> + </footer> </div> - </body> diff --git a/docs/articles/web_only/NAFTA_examples_files/figure-html/p10-1.png b/docs/articles/web_only/NAFTA_examples_files/figure-html/p10-1.png Binary files differindex de4a527f..1d4a25e0 100644 --- a/docs/articles/web_only/NAFTA_examples_files/figure-html/p10-1.png +++ b/docs/articles/web_only/NAFTA_examples_files/figure-html/p10-1.png diff --git a/docs/articles/web_only/NAFTA_examples_files/figure-html/p11-1.png 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class="col-md-9"><div class="page-header"> + <img src="" class="logo" alt=""><h1>Benchmark timings for mkin</h1> <h4 data-toc-skip class="author">Johannes Ranke</h4> <h4 data-toc-skip class="date">Last change 17 February 2023 -(rebuilt 2023-11-02)</h4> +(rebuilt 2023-11-16)</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> - + <div class="d-none name"><code>benchmarks.rmd</code></div> </div> @@ -465,8 +425,8 @@ models fitted to two datasets, i.e. eight fits for each test.</p> <td align="left">Ryzen 9 7950X</td> <td align="left">4.3.2</td> <td align="left">1.2.6</td> -<td align="right">1.400</td> -<td align="right">2.012</td> +<td align="right">1.408</td> +<td align="right">2.041</td> </tr> </tbody> </table> @@ -736,9 +696,9 @@ for each test.</p> <td align="left">Ryzen 9 7950X</td> <td align="left">4.3.2</td> <td align="left">1.2.6</td> -<td align="right">0.790</td> -<td align="right">2.212</td> -<td align="right">1.173</td> +<td align="right">0.795</td> +<td align="right">2.228</td> +<td align="right">1.178</td> </tr> </tbody> </table> @@ -1092,45 +1052,38 @@ dataset, i.e. one fit for each test.</p> <td align="left">Ryzen 9 7950X</td> <td align="left">4.3.2</td> <td align="left">1.2.6</td> -<td align="right">0.432</td> -<td align="right">0.551</td> -<td align="right">0.580</td> -<td align="right">1.322</td> -<td align="right">0.746</td> -<td align="right">0.996</td> +<td align="right">0.439</td> +<td align="right">0.557</td> +<td align="right">0.585</td> +<td align="right">1.338</td> +<td align="right">0.749</td> +<td align="right">0.999</td> </tr> </tbody> </table> </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> - + 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class="fab fa fab fa-github fa-lg"></span> </a> </li> </ul> </div> -<!--/.nav-collapse --> + + </div> -<!--/.container --> -</div> -<!--/.navbar --> +</nav><div class="container template-article"> + + - - </header><div class="row"> - <div class="col-md-9 contents"> - <div class="page-header toc-ignore"> - <h1 data-toc-skip>Performance benefit by using compiled model -definitions in mkin</h1> +<div class="row"> + <main id="main" class="col-md-9"><div class="page-header"> + <img src="" class="logo" alt=""><h1>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">2023-10-30</h4> + <h4 data-toc-skip class="date">2023-11-16</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> - + <div class="d-none name"><code>compiled_models.rmd</code></div> </div> @@ -216,10 +175,10 @@ solution is also implemented, which is included in the tests below.</p> <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 0.213</span></span> -<span><span class="co">## 3 deSolve, compiled 1 1.418 0.302</span></span> -<span><span class="co">## 2 Eigenvalue based 1 2.000 0.426</span></span> -<span><span class="co">## 1 deSolve, not compiled 1 23.535 5.013</span></span></code></pre> +<span><span class="co">## 4 analytical 1 1.000 0.109</span></span> +<span><span class="co">## 3 deSolve, compiled 1 1.284 0.140</span></span> +<span><span class="co">## 2 Eigenvalue based 1 1.670 0.182</span></span> +<span><span class="co">## 1 deSolve, not compiled 1 21.927 2.390</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> @@ -250,44 +209,37 @@ compiled code is available.</p> <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 0.492</span></span> -<span><span class="co">## 1 deSolve, not compiled 1 20.398 10.036</span></span></code></pre> -<p>Here we get a performance benefit of a factor of 20 using the version +<span><span class="co">## 2 deSolve, compiled 1 1.000 0.181</span></span> +<span><span class="co">## 1 deSolve, not compiled 1 23.646 4.280</span></span></code></pre> +<p>Here we get a performance benefit of a factor of 24 using the version of the differential equation model compiled from C code!</p> <p>This vignette was built with mkin 1.2.6 on</p> -<pre><code><span><span class="co">## R version 4.3.1 (2023-06-16)</span></span> +<pre><code><span><span class="co">## R version 4.3.2 (2023-10-31)</span></span> <span><span class="co">## Platform: x86_64-pc-linux-gnu (64-bit)</span></span> -<span><span class="co">## Running under: Ubuntu 22.04.3 LTS</span></span></code></pre> -<pre><code><span><span class="co">## CPU model: Intel(R) Xeon(R) Gold 6134 CPU @ 3.20GHz</span></span></code></pre> -</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> +<span><span class="co">## Running under: Debian GNU/Linux 12 (bookworm)</span></span></code></pre> +<pre><code><span><span class="co">## CPU model: AMD Ryzen 9 7950X 16-Core Processor</span></span></code></pre> </div> - + </main><aside class="col-md-3"><nav id="toc"><h2>On this page</h2> + </nav></aside> </div> - <footer><div class="copyright"> + <footer><div class="pkgdown-footer-left"> <p></p> <p>Developed by Johannes Ranke.</p> </div> -<div class="pkgdown"> +<div class="pkgdown-footer-right"> <p></p> <p>Site built with <a href="https://pkgdown.r-lib.org/" class="external-link">pkgdown</a> 2.0.7.</p> </div> - </footer> + </footer> </div> - </body> diff --git a/docs/articles/web_only/dimethenamid_2018.html b/docs/articles/web_only/dimethenamid_2018.html index 1cffd561..4221ba07 100644 --- a/docs/articles/web_only/dimethenamid_2018.html +++ b/docs/articles/web_only/dimethenamid_2018.html @@ -4,145 +4,104 @@ <meta http-equiv="Content-Type" content="text/html; charset=UTF-8"> <meta charset="utf-8"> <meta http-equiv="X-UA-Compatible" content="IE=edge"> -<meta name="viewport" content="width=device-width, initial-scale=1.0"> 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for" autocomplete="off"> +</form> + + <ul class="navbar-nav"> +<li class="nav-item"> + <a class="external-link nav-link" href="https://github.com/jranke/mkin/" aria-label="github"> + <span class="fab fa fab fa-github fa-lg"></span> </a> </li> </ul> </div> -<!--/.nav-collapse --> + + </div> -<!--/.container --> -</div> -<!--/.navbar --> +</nav><div class="container template-article"> + - - </header><div class="row"> - <div class="col-md-9 contents"> - <div class="page-header toc-ignore"> - <h1 data-toc-skip>Example evaluations of the dimethenamid data -from 2018</h1> + +<div class="row"> + <main id="main" class="col-md-9"><div class="page-header"> + <img src="" class="logo" alt=""><h1>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 30 Oct 2023</h4> +built on 16 Nov 2023</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> - + <div class="d-none name"><code>dimethenamid_2018.rmd</code></div> </div> @@ -225,12 +184,12 @@ least in some datasets the degradation slows down towards later time points, and that the scatter of the residuals error is smaller for smaller values (panel to the right):</p> <div class="sourceCode" id="cb3"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/graphics/plot.default.html" class="external-link">plot</a></span><span class="op">(</span><span class="fu"><a href="../../reference/mixed.html">mixed</a></span><span class="op">(</span><span class="va">f_parent_mkin_const</span><span class="op">[</span><span class="st">"SFO"</span>, <span class="op">]</span><span class="op">)</span><span class="op">)</span></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="fu"><a href="../../reference/mixed.html">mixed</a></span><span class="op">(</span><span class="va">f_parent_mkin_const</span><span class="op">[</span><span class="st">"SFO"</span>, <span class="op">]</span><span class="op">)</span><span class="op">)</span></span></code></pre></div> <p><img src="dimethenamid_2018_files/figure-html/f_parent_mkin_sfo_const-1.png" width="700"></p> <p>Using biexponential decline (DFOP) results in a slightly more random scatter of the residuals:</p> <div class="sourceCode" id="cb4"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/graphics/plot.default.html" class="external-link">plot</a></span><span class="op">(</span><span class="fu"><a href="../../reference/mixed.html">mixed</a></span><span class="op">(</span><span class="va">f_parent_mkin_const</span><span class="op">[</span><span class="st">"DFOP"</span>, <span class="op">]</span><span class="op">)</span><span class="op">)</span></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="fu"><a href="../../reference/mixed.html">mixed</a></span><span class="op">(</span><span class="va">f_parent_mkin_const</span><span class="op">[</span><span class="st">"DFOP"</span>, <span class="op">]</span><span class="op">)</span><span class="op">)</span></span></code></pre></div> <p><img src="dimethenamid_2018_files/figure-html/f_parent_mkin_dfop_const-1.png" width="700"></p> <p>The population curve (bold line) in the above plot results from taking the mean of the individual transformed parameters, i.e. of log k1 @@ -242,7 +201,7 @@ dominates the average. This is alleviated if only rate constants that pass the t-test for significant difference from zero (on the untransformed scale) are considered in the averaging:</p> <div class="sourceCode" id="cb5"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/graphics/plot.default.html" class="external-link">plot</a></span><span class="op">(</span><span class="fu"><a href="../../reference/mixed.html">mixed</a></span><span class="op">(</span><span class="va">f_parent_mkin_const</span><span class="op">[</span><span class="st">"DFOP"</span>, <span class="op">]</span><span class="op">)</span>, test_log_parms <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></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="fu"><a href="../../reference/mixed.html">mixed</a></span><span class="op">(</span><span class="va">f_parent_mkin_const</span><span class="op">[</span><span class="st">"DFOP"</span>, <span class="op">]</span><span class="op">)</span>, test_log_parms <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span></code></pre></div> <p><img src="dimethenamid_2018_files/figure-html/f_parent_mkin_dfop_const_test-1.png" width="700"></p> <p>While this is visually much more satisfactory, such an average procedure could introduce a bias, as not all results from the individual @@ -254,7 +213,7 @@ degradation model and the error model (see below).</p> predicted residues is reduced by using the two-component error model:</p> <div class="sourceCode" id="cb6"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span><span class="fu"><a href="https://rdrr.io/r/graphics/plot.default.html" class="external-link">plot</a></span><span class="op">(</span><span class="fu"><a href="../../reference/mixed.html">mixed</a></span><span class="op">(</span><span class="va">f_parent_mkin_tc</span><span class="op">[</span><span class="st">"DFOP"</span>, <span class="op">]</span><span class="op">)</span>, test_log_parms <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></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="fu"><a href="../../reference/mixed.html">mixed</a></span><span class="op">(</span><span class="va">f_parent_mkin_tc</span><span class="op">[</span><span class="st">"DFOP"</span>, <span class="op">]</span><span class="op">)</span>, test_log_parms <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span></code></pre></div> <p><img src="dimethenamid_2018_files/figure-html/f_parent_mkin_dfop_tc_test-1.png" width="700"></p> <p>However, note that in the case of using this error model, the fits to the Flaach and BBA 2.3 datasets appear to be ill-defined, indicated by @@ -344,7 +303,7 @@ effects does not improve the fits.</p> <p>The selected model (DFOP with two-component error) fitted to the data assuming no correlations between random effects 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/graphics/plot.default.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">f_parent_nlme_dfop_tc</span><span class="op">)</span></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">f_parent_nlme_dfop_tc</span><span class="op">)</span></span></code></pre></div> <p><img src="dimethenamid_2018_files/figure-html/plot_parent_nlme-1.png" width="700"></p> </div> <div class="section level4"> @@ -361,17 +320,8 @@ implemented in the saemix package, the convergence plots need to be manually checked for every fit. We define control settings that work well for all the parent data fits shown in this vignette.</p> <div class="sourceCode" id="cb14"><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">saemix</span><span class="op">)</span></span></code></pre></div> -<pre><code>Loading required package: npde</code></pre> -<pre><code>Package saemix, version 3.2 - please direct bugs, questions and feedback to emmanuelle.comets@inserm.fr</code></pre> -<pre><code> -Attaching package: 'saemix'</code></pre> -<pre><code>The following objects are masked from 'package:npde': - - kurtosis, skewness</code></pre> -<div class="sourceCode" id="cb19"><pre class="downlit sourceCode r"> -<code class="sourceCode R"><span><span class="va">saemix_control</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/pkg/saemix/man/saemixControl.html" class="external-link">saemixControl</a></span><span class="op">(</span>nbiter.saemix <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">800</span>, <span class="fl">300</span><span class="op">)</span>, nb.chains <span class="op">=</span> <span class="fl">15</span>,</span> +<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">saemix</span><span class="op">)</span></span> +<span><span class="va">saemix_control</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/pkg/saemix/man/saemixControl.html" class="external-link">saemixControl</a></span><span class="op">(</span>nbiter.saemix <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">800</span>, <span class="fl">300</span><span class="op">)</span>, nb.chains <span class="op">=</span> <span class="fl">15</span>,</span> <span> print <span class="op">=</span> <span class="cn">FALSE</span>, save <span class="op">=</span> <span class="cn">FALSE</span>, save.graphs <span class="op">=</span> <span class="cn">FALSE</span>, displayProgress <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span></span> <span><span class="va">saemix_control_moreiter</span> <span class="op"><-</span> <span class="fu"><a href="https://rdrr.io/pkg/saemix/man/saemixControl.html" class="external-link">saemixControl</a></span><span class="op">(</span>nbiter.saemix <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">1600</span>, <span class="fl">300</span><span class="op">)</span>, nb.chains <span class="op">=</span> <span class="fl">15</span>,</span> <span> print <span class="op">=</span> <span class="cn">FALSE</span>, save <span class="op">=</span> <span class="cn">FALSE</span>, save.graphs <span class="op">=</span> <span class="cn">FALSE</span>, displayProgress <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span></span> @@ -379,7 +329,7 @@ Attaching package: 'saemix'</code></pre> <span> print <span class="op">=</span> <span class="cn">FALSE</span>, save <span class="op">=</span> <span class="cn">FALSE</span>, save.graphs <span class="op">=</span> <span class="cn">FALSE</span>, displayProgress <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span></span></code></pre></div> <p>The convergence plot for the SFO model using constant variance is shown below.</p> -<div class="sourceCode" id="cb20"><pre class="downlit sourceCode r"> +<div class="sourceCode" id="cb15"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="va">f_parent_saemix_sfo_const</span> <span class="op"><-</span> <span class="fu">mkin</span><span class="fu">::</span><span class="fu"><a href="../../reference/saem.html">saem</a></span><span class="op">(</span><span class="va">f_parent_mkin_const</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> control <span class="op">=</span> <span class="va">saemix_control</span>, transformations <span class="op">=</span> <span class="st">"saemix"</span><span class="op">)</span></span> <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_parent_saemix_sfo_const</span><span class="op">$</span><span class="va">so</span>, plot.type <span class="op">=</span> <span class="st">"convergence"</span><span class="op">)</span></span></code></pre></div> @@ -387,19 +337,19 @@ shown below.</p> <p>Obviously the selected number of iterations is sufficient to reach convergence. This can also be said for the SFO fit using the two-component error model.</p> -<div class="sourceCode" id="cb21"><pre class="downlit sourceCode r"> +<div class="sourceCode" id="cb16"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="va">f_parent_saemix_sfo_tc</span> <span class="op"><-</span> <span class="fu">mkin</span><span class="fu">::</span><span class="fu"><a href="../../reference/saem.html">saem</a></span><span class="op">(</span><span class="va">f_parent_mkin_tc</span><span class="op">[</span><span class="st">"SFO"</span>, <span class="op">]</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span>,</span> <span> control <span class="op">=</span> <span class="va">saemix_control</span>, transformations <span class="op">=</span> <span class="st">"saemix"</span><span class="op">)</span></span> <span><span class="fu"><a href="https://rdrr.io/r/base/plot.html" class="external-link">plot</a></span><span class="op">(</span><span class="va">f_parent_saemix_sfo_tc</span><span class="op">$</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="dimethenamid_2018_files/figure-html/f_parent_saemix_sfo_tc-1.png" width="700"></p> <p>When fitting the DFOP model with constant variance (see below), parameter convergence is not as unambiguous.</p> -<div class="sourceCode" id="cb22"><pre class="downlit sourceCode r"> +<div class="sourceCode" id="cb17"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="va">f_parent_saemix_dfop_const</span> <span class="op"><-</span> <span class="fu">mkin</span><span class="fu">::</span><span class="fu"><a href="../../reference/saem.html">saem</a></span><span class="op">(</span><span class="va">f_parent_mkin_const</span><span class="op">[</span><span class="st">"DFOP"</span>, <span class="op">]</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span>,</span> <span> control <span class="op">=</span> <span class="va">saemix_control</span>, transformations <span class="op">=</span> <span class="st">"saemix"</span><span class="op">)</span></span> <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_parent_saemix_dfop_const</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="dimethenamid_2018_files/figure-html/f_parent_saemix_dfop_const-1.png" width="700"></p> -<div class="sourceCode" id="cb23"><pre class="downlit sourceCode r"> +<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/print.html" class="external-link">print</a></span><span class="op">(</span><span class="va">f_parent_saemix_dfop_const</span><span class="op">)</span></span></code></pre></div> <pre><code>Kinetic nonlinear mixed-effects model fit by SAEM Structural model: @@ -435,14 +385,14 @@ this model.</p> also observe that the estimated variance of k2 becomes very small, while being ill-defined, as illustrated by the excessive confidence interval of <code>SD.k2</code>.</p> -<div class="sourceCode" id="cb25"><pre class="downlit sourceCode r"> +<div class="sourceCode" id="cb20"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="va">f_parent_saemix_dfop_tc</span> <span class="op"><-</span> <span class="fu">mkin</span><span class="fu">::</span><span class="fu"><a href="../../reference/saem.html">saem</a></span><span class="op">(</span><span class="va">f_parent_mkin_tc</span><span class="op">[</span><span class="st">"DFOP"</span>, <span class="op">]</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span>,</span> <span> control <span class="op">=</span> <span class="va">saemix_control</span>, transformations <span class="op">=</span> <span class="st">"saemix"</span><span class="op">)</span></span> <span><span class="va">f_parent_saemix_dfop_tc_moreiter</span> <span class="op"><-</span> <span class="fu">mkin</span><span class="fu">::</span><span class="fu"><a href="../../reference/saem.html">saem</a></span><span class="op">(</span><span class="va">f_parent_mkin_tc</span><span class="op">[</span><span class="st">"DFOP"</span>, <span class="op">]</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span>,</span> <span> control <span class="op">=</span> <span class="va">saemix_control_moreiter</span>, transformations <span class="op">=</span> <span class="st">"saemix"</span><span class="op">)</span></span> <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_parent_saemix_dfop_tc</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="dimethenamid_2018_files/figure-html/f_parent_saemix_dfop_tc-1.png" width="700"></p> -<div class="sourceCode" id="cb26"><pre class="downlit sourceCode r"> +<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/print.html" class="external-link">print</a></span><span class="op">(</span><span class="va">f_parent_saemix_dfop_tc</span><span class="op">)</span></span></code></pre></div> <pre><code>Kinetic nonlinear mixed-effects model fit by SAEM Structural model: @@ -484,7 +434,7 @@ message.</p> <p>The four combinations (SFO/const, SFO/tc, DFOP/const and DFOP/tc) and the version with increased iterations can be compared using the model comparison function of the saemix package:</p> -<div class="sourceCode" id="cb28"><pre class="downlit sourceCode r"> +<div class="sourceCode" id="cb23"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="va">AIC_parent_saemix</span> <span class="op"><-</span> <span class="fu">saemix</span><span class="fu">::</span><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/compare.saemix.html" class="external-link">compare.saemix</a></span><span class="op">(</span></span> <span> <span class="va">f_parent_saemix_sfo_const</span><span class="op">$</span><span class="va">so</span>,</span> <span> <span class="va">f_parent_saemix_sfo_tc</span><span class="op">$</span><span class="va">so</span>,</span> @@ -492,7 +442,7 @@ comparison function of the saemix package:</p> <span> <span class="va">f_parent_saemix_dfop_tc</span><span class="op">$</span><span class="va">so</span>,</span> <span> <span class="va">f_parent_saemix_dfop_tc_moreiter</span><span class="op">$</span><span class="va">so</span><span class="op">)</span></span></code></pre></div> <pre><code>Likelihoods calculated by importance sampling</code></pre> -<div class="sourceCode" id="cb30"><pre class="downlit sourceCode r"> +<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/colnames.html" class="external-link">rownames</a></span><span class="op">(</span><span class="va">AIC_parent_saemix</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> <span> <span class="st">"SFO const"</span>, <span class="st">"SFO tc"</span>, <span class="st">"DFOP const"</span>, <span class="st">"DFOP tc"</span>, <span class="st">"DFOP tc more iterations"</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</span><span class="op">)</span></span></code></pre></div> @@ -506,7 +456,7 @@ DFOP tc more iterations 665.85 663.76</code></pre> algorithms implemented in saemix, the likelihood from Gaussian quadrature is added to the best fit, and the AIC values obtained from the three methods are compared.</p> -<div class="sourceCode" id="cb32"><pre class="downlit sourceCode r"> +<div class="sourceCode" id="cb27"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="va">f_parent_saemix_dfop_tc</span><span class="op">$</span><span class="va">so</span> <span class="op"><-</span></span> <span> <span class="fu">saemix</span><span class="fu">::</span><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/llgq.saemix.html" class="external-link">llgq.saemix</a></span><span class="op">(</span><span class="va">f_parent_saemix_dfop_tc</span><span class="op">$</span><span class="va">so</span><span class="op">)</span></span> <span><span class="va">AIC_parent_saemix_methods</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> @@ -530,7 +480,7 @@ iterations makes a lot of difference. When using the LAPACK version coming with Debian Bullseye, the AIC based on Gaussian quadrature is almost the same as the one obtained with the other methods, also when using defaults for the fit.</p> -<div class="sourceCode" id="cb34"><pre class="downlit sourceCode r"> +<div class="sourceCode" id="cb29"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="va">f_parent_saemix_dfop_tc_defaults</span> <span class="op"><-</span> <span class="fu">mkin</span><span class="fu">::</span><span class="fu"><a href="../../reference/saem.html">saem</a></span><span class="op">(</span><span class="va">f_parent_mkin_tc</span><span class="op">[</span><span class="st">"DFOP"</span>, <span class="op">]</span><span class="op">)</span></span> <span><span class="va">f_parent_saemix_dfop_tc_defaults</span><span class="op">$</span><span class="va">so</span> <span class="op"><-</span></span> <span> <span class="fu">saemix</span><span class="fu">::</span><span class="fu"><a href="https://rdrr.io/pkg/saemix/man/llgq.saemix.html" class="external-link">llgq.saemix</a></span><span class="op">(</span><span class="va">f_parent_saemix_dfop_tc_defaults</span><span class="op">$</span><span class="va">so</span><span class="op">)</span></span> @@ -550,7 +500,7 @@ using defaults for the fit.</p> <p>The following table gives the AIC values obtained with both backend packages using the same control parameters (800 iterations burn-in, 300 iterations second phase, 15 chains).</p> -<div class="sourceCode" id="cb36"><pre class="downlit sourceCode r"> +<div class="sourceCode" id="cb31"><pre class="downlit sourceCode r"> <code class="sourceCode R"><span><span class="va">AIC_all</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> check.names <span class="op">=</span> <span class="cn">FALSE</span>,</span> <span> <span class="st">"Degradation model"</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">"SFO"</span>, <span class="st">"DFOP"</span>, <span class="st">"DFOP"</span><span class="op">)</span>,</span> @@ -561,7 +511,7 @@ iterations second phase, 15 chains).</p> <span> saemix_is <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="fu"><a href="https://rdrr.io/r/base/list.html" class="external-link">list</a></span><span class="op">(</span><span class="va">f_parent_saemix_sfo_const</span><span class="op">$</span><span class="va">so</span>, <span class="va">f_parent_saemix_sfo_tc</span><span class="op">$</span><span class="va">so</span>,</span> <span> <span class="va">f_parent_saemix_dfop_const</span><span class="op">$</span><span class="va">so</span>, <span class="va">f_parent_saemix_dfop_tc</span><span class="op">$</span><span class="va">so</span><span class="op">)</span>, <span class="va">AIC</span>, method <span class="op">=</span> <span class="st">"is"</span><span class="op">)</span></span> <span><span class="op">)</span></span> -<span><span class="fu">kable</span><span class="op">(</span><span class="va">AIC_all</span><span class="op">)</span></span></code></pre></div> +<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">AIC_all</span><span class="op">)</span></span></code></pre></div> <table class="table"> <thead><tr class="header"> <th align="left">Degradation model</th> @@ -624,48 +574,48 @@ satisfactory precision.</p> <div class="section level2"> <h2 id="session-info">Session Info<a class="anchor" aria-label="anchor" href="#session-info"></a> </h2> -<div class="sourceCode" id="cb37"><pre class="downlit sourceCode r"> +<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 4.3.1 (2023-06-16) +<pre><code>R version 4.3.2 (2023-10-31) Platform: x86_64-pc-linux-gnu (64-bit) -Running under: Ubuntu 22.04.3 LTS +Running under: Debian GNU/Linux 12 (bookworm) Matrix products: default -BLAS: /usr/lib/x86_64-linux-gnu/blas/libblas.so.3.10.0 -LAPACK: /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3.10.0 +BLAS: /usr/lib/x86_64-linux-gnu/blas/libblas.so.3.11.0 +LAPACK: /usr/lib/x86_64-linux-gnu/lapack/liblapack.so.3.11.0 locale: - [1] LC_CTYPE=en_US.UTF-8 LC_NUMERIC=C - [3] LC_TIME=C LC_COLLATE=en_US.UTF-8 - [5] LC_MONETARY=en_US.UTF-8 LC_MESSAGES=en_US.UTF-8 - [7] LC_PAPER=en_US.UTF-8 LC_NAME=C + [1] LC_CTYPE=de_DE.UTF-8 LC_NUMERIC=C + [3] LC_TIME=C 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=en_US.UTF-8 LC_IDENTIFICATION=C +[11] LC_MEASUREMENT=de_DE.UTF-8 LC_IDENTIFICATION=C -time zone: Europe/Zurich +time zone: Europe/Berlin tzcode source: system (glibc) attached base packages: [1] stats graphics grDevices utils datasets methods base other attached packages: -[1] saemix_3.2 npde_3.3 nlme_3.1-163 mkin_1.2.6 knitr_1.44 +[1] saemix_3.2 npde_3.3 nlme_3.1-163 mkin_1.2.6 knitr_1.42 loaded via a namespace (and not attached): - [1] sass_0.4.7 utf8_1.2.3 generics_0.1.3 stringi_1.7.12 - [5] lattice_0.21-9 digest_0.6.33 magrittr_2.0.3 evaluate_0.22 - [9] grid_4.3.1 fastmap_1.1.1 rprojroot_2.0.3 jsonlite_1.8.7 -[13] mclust_6.0.0 gridExtra_2.3 purrr_1.0.1 fansi_1.0.4 -[17] scales_1.2.1 codetools_0.2-19 textshaping_0.3.6 jquerylib_0.1.4 -[21] cli_3.6.1 rlang_1.1.1 munsell_0.5.0 cachem_1.0.8 -[25] yaml_2.3.7 tools_4.3.1 parallel_4.3.1 memoise_2.0.1 -[29] dplyr_1.1.2 colorspace_2.1-0 ggplot2_3.4.2 vctrs_0.6.3 -[33] R6_2.5.1 zoo_1.8-12 lifecycle_1.0.3 stringr_1.5.0 -[37] fs_1.6.3 MASS_7.3-60 ragg_1.2.5 pkgconfig_2.0.3 -[41] desc_1.4.2 pkgdown_2.0.7 bslib_0.5.1 pillar_1.9.0 -[45] gtable_0.3.3 glue_1.6.2 systemfonts_1.0.4 xfun_0.40 -[49] tibble_3.2.1 lmtest_0.9-40 tidyselect_1.2.0 rstudioapi_0.15.0 -[53] htmltools_0.5.6.1 rmarkdown_2.23 compiler_4.3.1 </code></pre> + [1] sass_0.4.6 utf8_1.2.3 generics_0.1.3 stringi_1.7.12 + [5] lattice_0.21-8 digest_0.6.31 magrittr_2.0.3 evaluate_0.21 + [9] grid_4.3.2 fastmap_1.1.1 rprojroot_2.0.3 jsonlite_1.8.4 +[13] DBI_1.1.3 mclust_6.0.0 gridExtra_2.3 purrr_1.0.1 +[17] fansi_1.0.4 scales_1.2.1 codetools_0.2-19 textshaping_0.3.6 +[21] jquerylib_0.1.4 cli_3.6.1 rlang_1.1.1 munsell_0.5.0 +[25] cachem_1.0.8 yaml_2.3.7 tools_4.3.2 parallel_4.3.2 +[29] memoise_2.0.1 dplyr_1.1.2 colorspace_2.1-0 ggplot2_3.4.2 +[33] vctrs_0.6.2 R6_2.5.1 zoo_1.8-12 lifecycle_1.0.3 +[37] stringr_1.5.0 fs_1.6.2 MASS_7.3-60 ragg_1.2.5 +[41] pkgconfig_2.0.3 desc_1.4.2 pkgdown_2.0.7 bslib_0.4.2 +[45] pillar_1.9.0 gtable_0.3.3 glue_1.6.2 systemfonts_1.0.4 +[49] highr_0.10 xfun_0.39 tibble_3.2.1 lmtest_0.9-40 +[53] tidyselect_1.2.0 htmltools_0.5.5 rmarkdown_2.21 compiler_4.3.2 </code></pre> </div> <div class="section level2"> <h2 id="references">References<a class="anchor" aria-label="anchor" href="#references"></a> @@ -690,34 +640,27 @@ November 2017</span>.”</span> <a href="https://open.efsa.europa.eu/study-inven </div> </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> - + </main><aside class="col-md-3"><nav id="toc"><h2>On this page</h2> + </nav></aside> </div> - <footer><div class="copyright"> + <footer><div class="pkgdown-footer-left"> <p></p> <p>Developed by Johannes Ranke.</p> </div> -<div class="pkgdown"> +<div class="pkgdown-footer-right"> 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multistart method</h1> <h4 data-toc-skip class="author">Johannes Ranke</h4> <h4 data-toc-skip class="date">Last change 20 April 2023 -(rebuilt 2023-10-30)</h4> +(rebuilt 2023-11-16)</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> - + <div class="d-none name"><code>multistart.rmd</code></div> </div> @@ -207,32 +167,27 @@ improvement in case of the full model, because it is less well-defined, which impedes convergence. 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definitions in mkin</a> + <a class="dropdown-item" href="../../articles/web_only/benchmarks.html">Benchmark timings for mkin</a> + <a class="dropdown-item" href="../../articles/web_only/saem_benchmarks.html">Benchmark timings for saem.mmkin</a> + <div class="dropdown-divider"></div> + <h6 class="dropdown-header" data-toc-skip>Miscellaneous</h6> + <a class="dropdown-item" href="../../articles/twa.html">Calculation of time weighted average concentrations with mkin</a> + <a class="dropdown-item" href="../../articles/web_only/NAFTA_examples.html">Example evaluation of NAFTA SOP Attachment examples</a> + </div> </li> -<li> - <a href="../../news/index.html">News</a> +<li class="nav-item"> + <a class="nav-link" 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> +<form class="form-inline my-2 my-lg-0" role="search"> + <input type="search" class="form-control me-sm-2" aria-label="Toggle navigation" name="search-input" data-search-index="../../search.json" id="search-input" placeholder="Search for" autocomplete="off"> +</form> + + <ul class="navbar-nav"> +<li class="nav-item"> + <a class="external-link nav-link" href="https://github.com/jranke/mkin/" aria-label="github"> + <span class="fab fa fab fa-github fa-lg"></span> </a> </li> </ul> </div> -<!--/.nav-collapse --> + + </div> -<!--/.container --> -</div> -<!--/.navbar --> +</nav><div class="container template-article"> + - - </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> + +<div class="row"> + <main id="main" class="col-md-9"><div class="page-header"> + <img src="" class="logo" alt=""><h1>Benchmark timings for saem.mmkin</h1> <h4 data-toc-skip class="author">Johannes Ranke</h4> <h4 data-toc-skip class="date">Last change 17 February 2023 -(rebuilt 2023-11-02)</h4> +(rebuilt 2023-11-16)</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> - + <div class="d-none name"><code>saem_benchmarks.rmd</code></div> </div> @@ -193,7 +153,7 @@ explanation of the following preprocessing.</p> <div class="sourceCode" id="cb4"><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> <span> <span class="va">sfo_const</span>, <span class="va">dfop_const</span>, <span class="va">sforb_const</span>, <span class="va">hs_const</span>,</span> -<span> <span class="va">sfo_tc</span>, <span class="va">dfop_tc</span>, <span class="va">sforb_tc</span>, <span class="va">hs_tc</span><span class="op">)</span> <span class="op">|></span> <span class="fu">kable</span><span class="op">(</span>, digits <span class="op">=</span> <span class="fl">1</span><span class="op">)</span></span></code></pre></div> +<span> <span class="va">sfo_tc</span>, <span class="va">dfop_tc</span>, <span class="va">sforb_tc</span>, <span class="va">hs_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>, 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> @@ -440,10 +400,10 @@ systems. All trademarks belong to their respective owners.</p> <td align="left">Linux</td> <td align="left">1.2.6</td> <td align="left">3.2</td> -<td align="right">1.126</td> -<td align="right">1.971</td> -<td align="right">2.359</td> -<td align="right">2.424</td> +<td align="right">1.135</td> +<td align="right">2.025</td> +<td align="right">2.406</td> +<td align="right">2.478</td> </tr> </tbody> </table> @@ -555,10 +515,10 @@ systems. All trademarks belong to their respective owners.</p> <td align="left">Linux</td> <td align="left">1.2.6</td> <td align="left">3.2</td> -<td align="right">2.116</td> -<td align="right">3.246</td> -<td align="right">3.602</td> -<td align="right">3.036</td> +<td align="right">2.161</td> +<td align="right">3.325</td> +<td align="right">3.669</td> +<td align="right">3.153</td> </tr> </tbody> </table> @@ -654,8 +614,8 @@ systems. All trademarks belong to their respective owners.</p> <td align="left">Linux</td> <td align="left">1.2.6</td> <td align="left">3.2</td> -<td align="right">11.712</td> -<td align="right">290.532</td> +<td align="right">12.007</td> +<td align="right">286.757</td> </tr> </tbody> </table> @@ -741,40 +701,33 @@ systems. All trademarks belong to their respective owners.</p> <td align="left">Linux</td> <td align="left">1.2.6</td> <td align="left">3.2</td> -<td align="right">479.161</td> +<td align="right">480.577</td> </tr> </tbody> </table> </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> + </main><aside class="col-md-3"><nav id="toc"><h2>On this page</h2> + </nav></aside> </div> -</div> - - <footer><div class="copyright"> + <footer><div class="pkgdown-footer-left"> <p></p> <p>Developed by Johannes Ranke.</p> </div> -<div class="pkgdown"> +<div class="pkgdown-footer-right"> <p></p> <p>Site built with <a href="https://pkgdown.r-lib.org/" class="external-link">pkgdown</a> 2.0.7.</p> </div> - </footer> + </footer> </div> - </body> |
