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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='no'>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='no'>data</span> <span class='kw'>&lt;-</span> <span class='fu'><a href='mkin_wide_to_long.html'>mkin_wide_to_long</a></span>(<span class='no'>schaefer07_complex_case</span>, <span class='kw'>time</span> <span class='kw'>=</span> <span class='st'>"time"</span>)
<span class='no'>model</span> <span class='kw'>&lt;-</span> <span class='fu'><a href='mkinmod.html'>mkinmod</a></span>(
  <span class='kw'>parent</span> <span class='kw'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span>(<span class='kw'>type</span> <span class='kw'>=</span> <span class='st'>"SFO"</span>, <span class='kw'>to</span> <span class='kw'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/c.html'>c</a></span>(<span class='st'>"A1"</span>, <span class='st'>"B1"</span>, <span class='st'>"C1"</span>), <span class='kw'>sink</span> <span class='kw'>=</span> <span class='fl'>FALSE</span>),
  <span class='kw'>A1</span> <span class='kw'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span>(<span class='kw'>type</span> <span class='kw'>=</span> <span class='st'>"SFO"</span>, <span class='kw'>to</span> <span class='kw'>=</span> <span class='st'>"A2"</span>),
  <span class='kw'>B1</span> <span class='kw'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span>(<span class='kw'>type</span> <span class='kw'>=</span> <span class='st'>"SFO"</span>),
  <span class='kw'>C1</span> <span class='kw'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span>(<span class='kw'>type</span> <span class='kw'>=</span> <span class='st'>"SFO"</span>),
  <span class='kw'>A2</span> <span class='kw'>=</span> <span class='fu'><a href='https://rdrr.io/r/base/list.html'>list</a></span>(<span class='kw'>type</span> <span class='kw'>=</span> <span class='st'>"SFO"</span>), <span class='kw'>use_of_ff</span> <span class='kw'>=</span> <span class='st'>"max"</span>)</div><div class='output co'>#&gt; <span class='message'>Successfully compiled differential equation model from auto-generated C code.</span></div><div class='input'>  <span class='co'># \dontrun{</span>
    <span class='no'>fit</span> <span class='kw'>&lt;-</span> <span class='fu'><a href='mkinfit.html'>mkinfit</a></span>(<span class='no'>model</span>, <span class='no'>data</span>, <span class='kw'>quiet</span> <span class='kw'>=</span> <span class='fl'>TRUE</span>)
    <span class='fu'><a href='https://rdrr.io/r/base/plot.html'>plot</a></span>(<span class='no'>fit</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='no'>fit</span>)</div><div class='output co'>#&gt; $ff
#&gt;   parent_A1   parent_B1   parent_C1 parent_sink       A1_A2     A1_sink 
#&gt;   0.3809619   0.1954667   0.4235714   0.0000000   0.4479609   0.5520391 
#&gt; 
#&gt; $distimes
#&gt;            DT50      DT90
#&gt; parent 13.95078  46.34350
#&gt; A1     49.75343 165.27733
#&gt; B1     37.26907 123.80517
#&gt; C1     11.23131  37.30959
#&gt; A2     28.50638  94.69614
#&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='no'>schaefer07_complex_results</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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