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<title>Synthetic datasets for one parent compound with two metabolites — synthetic_data_for_UBA_2014 • mkin</title>
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<meta property="og:title" content="Synthetic datasets for one parent compound with two metabolites — synthetic_data_for_UBA_2014" />
<meta property="og:description" content="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.
Variance component 'a' is based on a normal distribution with standard deviation of 3,
Variance component 'b' is also based on a normal distribution, but with a standard deviation of 7.
Variance component 'c' 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. Note that this is a simplified version
of the error model proposed by Rocke and Lorenzato (1995), as in their model the error of the
measured values approximates lognormal distribution for high values, whereas we are using
normally distributed error components all along.
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 NA.
As an example, the first dataset has the title SFO_lin_a and is based on the SFO model
with two sequential metabolites (linear pathway), with added variance component 'a'.
Compare also the code in the example section to see the degradation models." />
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<h1>Synthetic datasets for one parent compound with two metabolites</h1>
<div class="hidden name"><code>synthetic_data_for_UBA.Rd</code></div>
</div>
<div class="ref-description">
<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 'a' is based on a normal distribution with standard deviation of 3,
Variance component 'b' is also based on a normal distribution, but with a standard deviation of 7.
Variance component 'c' 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. Note that this is a simplified version
of the error model proposed by Rocke and Lorenzato (1995), as in their model the error of the
measured values approximates lognormal distribution for high values, whereas we are using
normally distributed error components all along.</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 'a'.</p>
<p>Compare also the code in the example section to see the degradation models.</p>
</div>
<pre class="usage"><span class='no'>synthetic_data_for_UBA_2014</span></pre>
<h2 class="hasAnchor" id="format"><a class="anchor" href="#format"></a>Format</h2>
<p>A list containing twelve datasets as an R6 class defined by <code><a href='mkinds.html'>mkinds</a></code>,
each containing, among others, the following components</p><dl class='dl-horizontal'>
<dt><code>title</code></dt><dd><p>The name of the dataset, e.g. <code>SFO_lin_a</code></p></dd>
<dt><code>data</code></dt><dd><p>A data frame with the data in the form expected by <code><a href='mkinfit.html'>mkinfit</a></code></p></dd>
</dl>
<h2 class="hasAnchor" id="source"><a class="anchor" href="#source"></a>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>
<h2 class="hasAnchor" id="examples"><a class="anchor" href="#examples"></a>Examples</h2>
<pre class="examples"></pre>
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<h2>Contents</h2>
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<li><a href="#format">Format</a></li>
<li><a href="#source">Source</a></li>
<li><a href="#examples">Examples</a></li>
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