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<h1>Metabolism data set used for checking the software quality of KinGUI</h1>
</div>
<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>
<pre class="usage"><span class='fu'>data</span>(<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 class='dl-horizontal'>
<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'><-</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'><-</span> <span class='fu'><a href='mkinmod.html'>mkinmod</a></span>(
<span class='kw'>parent</span> <span class='kw'>=</span> <span class='fu'>list</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'>c</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'>list</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'>list</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'>list</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'>list</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'>#> <span class='message'>Successfully compiled differential equation model from auto-generated C code.</span></div><div class='input'>
<span class='no'>fit</span> <span class='kw'><-</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'>plot</span>(<span class='no'>fit</span>)</div><img src='schaefer07_complex_case-4.png' alt='' width='540' height='400' /><div class='input'> <span class='fu'><a href='endpoints.html'>endpoints</a></span>(<span class='no'>fit</span>)</div><div class='output co'>#> $ff
#> parent_A1 parent_B1 parent_C1 parent_sink A1_A2 A1_sink
#> 0.3809618 0.1954667 0.4235715 0.0000000 0.4479596 0.5520404
#>
#> $SFORB
#> logical(0)
#>
#> $distimes
#> DT50 DT90
#> parent 13.95078 46.34349
#> A1 49.75345 165.27739
#> B1 37.26908 123.80521
#> C1 11.23130 37.30957
#> A2 28.50652 94.69662
#> </div><div class='input'>
<span class='co'># Compare with the results obtained in the original publication</span>
<span class='fu'>print</span>(<span class='no'>schaefer07_complex_results</span>)</div><div class='output co'>#> compound parameter KinGUI ModelMaker deviation
#> 1 parent degradation rate 0.0496 0.0506 2.0
#> 2 parent DT50 13.9900 13.6900 2.2
#> 3 metabolite A1 formation fraction 0.3803 0.3696 2.9
#> 4 metabolite A1 degradation rate 0.0139 0.0136 2.2
#> 5 metabolite A1 DT50 49.9600 50.8900 1.8
#> 6 metabolite B1 formation fraction 0.1866 0.1818 2.6
#> 7 metabolite B1 degradation rate 0.0175 0.0172 1.7
#> 8 metabolite B1 DT50 39.6100 40.2400 1.6
#> 9 metabolite C1 formation fraction 0.4331 0.4486 3.5
#> 10 metabolite C1 degradation rate 0.0638 0.0700 8.9
#> 11 metabolite C1 DT50 10.8700 9.9000 9.8
#> 12 metabolite A2 formation fraction 0.4529 0.4559 0.7
#> 13 metabolite A2 degradation rate 0.0245 0.0244 0.4
#> 14 metabolite A2 DT50 28.2400 28.4500 0.7</div></pre>
</div>
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<h2>Contents</h2>
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<li><a href="#format">Format</a></li>
<li><a href="#references">References</a></li>
<li><a href="#examples">Examples</a></li>
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