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authorJohannes Ranke <jranke@uni-bremen.de>2016-09-10 05:21:52 +0200
committerJohannes Ranke <jranke@uni-bremen.de>2016-09-10 05:55:25 +0200
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+<title>synthetic_data_for_UBA_2014. mkin 0.9.44.9000</title>
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+
+ <h1>
+ Synthetic datasets for one parent compound with two metabolites
+</h1>
+
+<div class="row">
+ <div class="span8">
+ <h2>Usage</h2>
+ <pre><span class="symbol">synthetic_data_for_UBA_2014</span></pre>
+
+ <div class="Description">
+ <h2>Description</h2>
+
+ <p>The 12 datasets were generated using four different models and three different
+ variance components. The four models are either the SFO or the DFOP model with either
+ two sequential or two parallel metabolites.</p>
+
+ <p>Variance component &#39;a&#39; is based on a normal distribution with standard deviation of 3,
+ Variance component &#39;b&#39; is also based on a normal distribution, but with a standard deviation of 7.
+ Variance component &#39;c&#39; is based on the error model from Rocke and Lorenzato (1995), with the
+ minimum standard deviation (for small y values) of 0.5, and a proportionality constant of 0.07
+ for the increase of the standard deviation with y.</p>
+
+ <p>Initial concentrations for metabolites and all values where adding the variance component resulted
+ in a value below the assumed limit of detection of 0.1 were set to <code>NA</code>.</p>
+
+ <p>As an example, the first dataset has the title <code>SFO_lin_a</code> and is based on the SFO model
+ with two sequential metabolites (linear pathway), with added variance component &#39;a&#39;.</p>
+
+ <p>Compare also the code in the example section to see the degradation models.</p>
+
+ </div>
+
+ <div class="Format">
+ <h2>Format</h2>
+
+ <p>A list containing datasets in the form internally used by the &#39;gmkin&#39; package.
+ The list has twelfe components. Each of the components is one dataset that has,
+ among others, the following components
+ <dl>
+ <dt><code>title</code></dt><dd>The name of the dataset, e.g. <code>SFO_lin_a</code></dd></p>
+
+ <p><dt><code>data</code></dt><dd>A data frame with the data in the form expected by <code><a href='mkinfit.html'>mkinfit</a></code></dd></p>
+
+ <p></dl></p>
+
+ <p></p>
+
+ </div>
+
+ <div class="Source">
+ <h2>Source</h2>
+
+ <p>Ranke (2014) Prüfung und Validierung von Modellierungssoftware als Alternative
+ zu ModelMaker 4.0, Umweltbundesamt Projektnummer 27452</p>
+
+ <p>Rocke, David M. und Lorenzato, Stefan (1995) A two-component model for
+ measurement error in analytical chemistry. Technometrics 37(2), 176-184.</p>
+
+ </div>
+
+ <h2 id="examples">Examples</h2>
+ <pre class="examples"><div class='input'><span class="comment">## Not run: ------------------------------------</span>
+<span class="comment"># m_synth_SFO_lin &lt;- mkinmod(parent = list(type = "SFO", to = "M1"),</span>
+<span class="comment"># M1 = list(type = "SFO", to = "M2"),</span>
+<span class="comment"># M2 = list(type = "SFO"), use_of_ff = "max")</span>
+<span class="comment"># </span>
+<span class="comment"># </span>
+<span class="comment"># m_synth_SFO_par &lt;- mkinmod(parent = list(type = "SFO", to = c("M1", "M2"),</span>
+<span class="comment"># sink = FALSE),</span>
+<span class="comment"># M1 = list(type = "SFO"),</span>
+<span class="comment"># M2 = list(type = "SFO"), use_of_ff = "max")</span>
+<span class="comment"># </span>
+<span class="comment"># m_synth_DFOP_lin &lt;- mkinmod(parent = list(type = "DFOP", to = "M1"),</span>
+<span class="comment"># M1 = list(type = "SFO", to = "M2"),</span>
+<span class="comment"># M2 = list(type = "SFO"), use_of_ff = "max")</span>
+<span class="comment"># </span>
+<span class="comment"># m_synth_DFOP_par &lt;- mkinmod(parent = list(type = "DFOP", to = c("M1", "M2"),</span>
+<span class="comment"># sink = FALSE),</span>
+<span class="comment"># M1 = list(type = "SFO"),</span>
+<span class="comment"># M2 = list(type = "SFO"), use_of_ff = "max")</span>
+<span class="comment"># </span>
+<span class="comment"># mkinfit(m_synth_SFO_lin, synthetic_data_for_UBA_2014[[1]]$data)</span>
+<span class="comment">## ---------------------------------------------</span></div></pre>
+ </div>
+ <div class="span4 sidebar">
+ <!-- <ul>
+ <li>synthetic_data_for_UBA_2014</li>
+ </ul>
+ <ul>
+ <li>datasets</li>
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+
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