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    <div class="page-header">
    <h1>Metabolism data set used for checking the software quality of KinGUI</h1>
    
    <div class="hidden name"><code>schaefer07_complex_case.Rd</code></div>
    </div>

    <div class="ref-description">
    <p>This dataset was used for a comparison of KinGUI and ModelMaker to check the
  software quality of KinGUI in the original publication (Schäfer et al., 2007).
  The results from the fitting are also included.</p>
    </div>

    <div id="ref-usage">
    <div class="sourceCode"><pre class="sourceCode r"><code><span><span class="va">schaefer07_complex_case</span></span></code></pre></div>
    </div>

    <div id="format">
    <h2>Format</h2>
    <p>The data set is a data frame with 8 observations on the following 6 variables.</p><dl><dt><code>time</code></dt>
<dd><p>a numeric vector</p></dd>

    <dt><code>parent</code></dt>
<dd><p>a numeric vector</p></dd>

    <dt><code>A1</code></dt>
<dd><p>a numeric vector</p></dd>

    <dt><code>B1</code></dt>
<dd><p>a numeric vector</p></dd>

    <dt><code>C1</code></dt>
<dd><p>a numeric vector</p></dd>

    <dt><code>A2</code></dt>
<dd><p>a numeric vector</p></dd>

  
</dl><p>The results are a data frame with 14 results for different parameter values</p>
    </div>
    <div id="references">
    <h2>References</h2>
    <p>Schäfer D, Mikolasch B, Rainbird P and Harvey B (2007). KinGUI: a new kinetic
  software tool for evaluations according to FOCUS degradation kinetics. In: Del
  Re AAM, Capri E, Fragoulis G and Trevisan M (Eds.). Proceedings of the XIII
  Symposium Pesticide Chemistry, Piacenza, 2007, p. 916-923.</p>
    </div>

    <div id="ref-examples">
    <h2>Examples</h2>
    <div class="sourceCode"><pre class="sourceCode r"><code><span class="r-in"><span><span class="va">data</span> <span class="op">&lt;-</span> <span class="fu"><a href="mkin_wide_to_long.html">mkin_wide_to_long</a></span><span class="op">(</span><span class="va">schaefer07_complex_case</span>, time <span class="op">=</span> <span class="st">"time"</span><span class="op">)</span></span></span>
<span class="r-in"><span><span class="va">model</span> <span class="op">&lt;-</span> <span class="fu"><a href="mkinmod.html">mkinmod</a></span><span class="op">(</span></span></span>
<span class="r-in"><span>  parent <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>type <span class="op">=</span> <span class="st">"SFO"</span>, to <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">"A1"</span>, <span class="st">"B1"</span>, <span class="st">"C1"</span><span class="op">)</span>, sink <span class="op">=</span> <span class="cn">FALSE</span><span class="op">)</span>,</span></span>
<span class="r-in"><span>  A1 <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>type <span class="op">=</span> <span class="st">"SFO"</span>, to <span class="op">=</span> <span class="st">"A2"</span><span class="op">)</span>,</span></span>
<span class="r-in"><span>  B1 <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>type <span class="op">=</span> <span class="st">"SFO"</span><span class="op">)</span>,</span></span>
<span class="r-in"><span>  C1 <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>type <span class="op">=</span> <span class="st">"SFO"</span><span class="op">)</span>,</span></span>
<span class="r-in"><span>  A2 <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>type <span class="op">=</span> <span class="st">"SFO"</span><span class="op">)</span>, use_of_ff <span class="op">=</span> <span class="st">"max"</span><span class="op">)</span></span></span>
<span class="r-msg co"><span class="r-pr">#&gt;</span> Temporary DLL for differentials generated and loaded</span>
<span class="r-in"><span>  <span class="co"># \dontrun{</span></span></span>
<span class="r-in"><span>    <span class="va">fit</span> <span class="op">&lt;-</span> <span class="fu"><a href="mkinfit.html">mkinfit</a></span><span class="op">(</span><span class="va">model</span>, <span class="va">data</span>, quiet <span class="op">=</span> <span class="cn">TRUE</span><span class="op">)</span></span></span>
<span class="r-in"><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">fit</span><span class="op">)</span></span></span>
<span class="r-plt img"><img src="schaefer07_complex_case-1.png" alt="" width="700" height="433"></span>
<span class="r-in"><span>    <span class="fu"><a href="endpoints.html">endpoints</a></span><span class="op">(</span><span class="va">fit</span><span class="op">)</span></span></span>
<span class="r-out co"><span class="r-pr">#&gt;</span> $ff</span>
<span class="r-out co"><span class="r-pr">#&gt;</span>   parent_A1   parent_B1   parent_C1 parent_sink       A1_A2     A1_sink </span>
<span class="r-out co"><span class="r-pr">#&gt;</span>   0.3809620   0.1954667   0.4235713   0.0000000   0.4479619   0.5520381 </span>
<span class="r-out co"><span class="r-pr">#&gt;</span> </span>
<span class="r-out co"><span class="r-pr">#&gt;</span> $distimes</span>
<span class="r-out co"><span class="r-pr">#&gt;</span>            DT50      DT90</span>
<span class="r-out co"><span class="r-pr">#&gt;</span> parent 13.95078  46.34350</span>
<span class="r-out co"><span class="r-pr">#&gt;</span> A1     49.75342 165.27728</span>
<span class="r-out co"><span class="r-pr">#&gt;</span> B1     37.26908 123.80520</span>
<span class="r-out co"><span class="r-pr">#&gt;</span> C1     11.23131  37.30961</span>
<span class="r-out co"><span class="r-pr">#&gt;</span> A2     28.50624  94.69567</span>
<span class="r-out co"><span class="r-pr">#&gt;</span> </span>
<span class="r-in"><span>  <span class="co"># }</span></span></span>
<span class="r-in"><span> <span class="co"># Compare with the results obtained in the original publication</span></span></span>
<span class="r-in"><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">schaefer07_complex_results</span><span class="op">)</span></span></span>
<span class="r-out co"><span class="r-pr">#&gt;</span>         compound          parameter  KinGUI ModelMaker deviation</span>
<span class="r-out co"><span class="r-pr">#&gt;</span> 1         parent   degradation rate  0.0496     0.0506       2.0</span>
<span class="r-out co"><span class="r-pr">#&gt;</span> 2         parent               DT50 13.9900    13.6900       2.2</span>
<span class="r-out co"><span class="r-pr">#&gt;</span> 3  metabolite A1 formation fraction  0.3803     0.3696       2.9</span>
<span class="r-out co"><span class="r-pr">#&gt;</span> 4  metabolite A1   degradation rate  0.0139     0.0136       2.2</span>
<span class="r-out co"><span class="r-pr">#&gt;</span> 5  metabolite A1               DT50 49.9600    50.8900       1.8</span>
<span class="r-out co"><span class="r-pr">#&gt;</span> 6  metabolite B1 formation fraction  0.1866     0.1818       2.6</span>
<span class="r-out co"><span class="r-pr">#&gt;</span> 7  metabolite B1   degradation rate  0.0175     0.0172       1.7</span>
<span class="r-out co"><span class="r-pr">#&gt;</span> 8  metabolite B1               DT50 39.6100    40.2400       1.6</span>
<span class="r-out co"><span class="r-pr">#&gt;</span> 9  metabolite C1 formation fraction  0.4331     0.4486       3.5</span>
<span class="r-out co"><span class="r-pr">#&gt;</span> 10 metabolite C1   degradation rate  0.0638     0.0700       8.9</span>
<span class="r-out co"><span class="r-pr">#&gt;</span> 11 metabolite C1               DT50 10.8700     9.9000       9.8</span>
<span class="r-out co"><span class="r-pr">#&gt;</span> 12 metabolite A2 formation fraction  0.4529     0.4559       0.7</span>
<span class="r-out co"><span class="r-pr">#&gt;</span> 13 metabolite A2   degradation rate  0.0245     0.0244       0.4</span>
<span class="r-out co"><span class="r-pr">#&gt;</span> 14 metabolite A2               DT50 28.2400    28.4500       0.7</span>
</code></pre></div>
    </div>
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