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  The results from the fitting are also included." />


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    <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>

    <pre class="usage"><span class='va'>schaefer07_complex_case</span></pre>


    <h2 class="hasAnchor" id="format"><a class="anchor" href="#format"></a>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>
    <h2 class="hasAnchor" id="references"><a class="anchor" href="#references"></a>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>

    <h2 class="hasAnchor" id="examples"><a class="anchor" href="#examples"></a>Examples</h2>
    <pre class="examples"><div class='input'><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 class='va'>model</span> <span class='op'>&lt;-</span> <span class='fu'><a href='mkinmod.html'>mkinmod</a></span><span class='op'>(</span>
  parent <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>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'>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>,
  A1 <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>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>,
  B1 <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span><span class='op'>(</span>type <span class='op'>=</span> <span class='st'>"SFO"</span><span class='op'>)</span>,
  C1 <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span><span class='op'>(</span>type <span class='op'>=</span> <span class='st'>"SFO"</span><span class='op'>)</span>,
  A2 <span class='op'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>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>
</div><div class='output co'>#&gt; <span class='message'>Temporary DLL for differentials generated and loaded</span></div><div class='input'>  <span class='co'># \dontrun{</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 class='fu'><a href='https://rdrr.io/pkg/saemix/man/plot-SaemixObject-method.html'>plot</a></span><span class='op'>(</span><span class='va'>fit</span><span class='op'>)</span>
</div><div class='img'><img src='schaefer07_complex_case-1.png' alt='' width='700' height='433' /></div><div class='input'>    <span class='fu'><a href='endpoints.html'>endpoints</a></span><span class='op'>(</span><span class='va'>fit</span><span class='op'>)</span>
</div><div class='output co'>#&gt; $ff
#&gt;   parent_A1   parent_B1   parent_C1 parent_sink       A1_A2     A1_sink 
#&gt;   0.3809620   0.1954665   0.4235715   0.0000000   0.4479662   0.5520338 
#&gt; 
#&gt; $distimes
#&gt;            DT50      DT90
#&gt; parent 13.95078  46.34350
#&gt; A1     49.75343 165.27731
#&gt; B1     37.26912 123.80533
#&gt; C1     11.23131  37.30959
#&gt; A2     28.50569  94.69386
#&gt; </div><div class='input'>  <span class='co'># }</span>
 <span class='co'># Compare with the results obtained in the original publication</span>
 <span class='fu'><a href='https://rdrr.io/r/base/print.html'>print</a></span><span class='op'>(</span><span class='va'>schaefer07_complex_results</span><span class='op'>)</span>
</div><div class='output co'>#&gt;         compound          parameter  KinGUI ModelMaker deviation
#&gt; 1         parent   degradation rate  0.0496     0.0506       2.0
#&gt; 2         parent               DT50 13.9900    13.6900       2.2
#&gt; 3  metabolite A1 formation fraction  0.3803     0.3696       2.9
#&gt; 4  metabolite A1   degradation rate  0.0139     0.0136       2.2
#&gt; 5  metabolite A1               DT50 49.9600    50.8900       1.8
#&gt; 6  metabolite B1 formation fraction  0.1866     0.1818       2.6
#&gt; 7  metabolite B1   degradation rate  0.0175     0.0172       1.7
#&gt; 8  metabolite B1               DT50 39.6100    40.2400       1.6
#&gt; 9  metabolite C1 formation fraction  0.4331     0.4486       3.5
#&gt; 10 metabolite C1   degradation rate  0.0638     0.0700       8.9
#&gt; 11 metabolite C1               DT50 10.8700     9.9000       9.8
#&gt; 12 metabolite A2 formation fraction  0.4529     0.4559       0.7
#&gt; 13 metabolite A2   degradation rate  0.0245     0.0244       0.4
#&gt; 14 metabolite A2               DT50 28.2400    28.4500       0.7</div></pre>
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