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diff --git a/docs/synthetic_data_for_UBA.html b/docs/synthetic_data_for_UBA.html new file mode 100644 index 00000000..1a29a7b2 --- /dev/null +++ b/docs/synthetic_data_for_UBA.html @@ -0,0 +1,156 @@ +<!DOCTYPE html> +<html lang="en"> + <head> + <meta charset="utf-8"> +<title>synthetic_data_for_UBA_2014. mkin 0.9.44.9000</title> +<meta name="viewport" content="width=device-width, initial-scale=1.0"> +<meta name="author" content=""> + +<link href="css/bootstrap.css" rel="stylesheet"> +<link href="css/bootstrap-responsive.css" rel="stylesheet"> +<link href="css/highlight.css" rel="stylesheet"> +<link href="css/staticdocs.css" rel="stylesheet"> + +<!--[if lt IE 9]> + <script src="http://html5shim.googlecode.com/svn/trunk/html5.js"></script> +<![endif]--> + +<script type="text/x-mathjax-config"> + MathJax.Hub.Config({ + tex2jax: { + inlineMath: [ ['$','$'], ["\\(","\\)"] ], + processEscapes: true + } + }); +</script> +<script type="text/javascript" + src="http://cdn.mathjax.org/mathjax/latest/MathJax.js?config=TeX-AMS-MML_HTMLorMML"> +</script> + </head> + + <body> + <div class="navbar"> + <div class="navbar-inner"> + <div class="container"> + <a class="brand" href="index.html">mkin 0.9.44.9000</a> + <div class="nav"> + <ul class="nav"> + <li><a href="index.html">Home</a></li> + <li><a href="reference.html">Reference</a></li> + </ul> + </div> + </div> + </div> +</div> + + + <div class="container"> + <header> + + </header> + + <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 '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.</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> + + <div class="Format"> + <h2>Format</h2> + + <p>A list containing datasets in the form internally used by the 'gmkin' 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 <- 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 <- 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 <- 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 <- 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> + </ul> --> + + + + + </div> +</div> + + <footer> + <p class="pull-right"><a href="#">Back to top</a></p> +<p>Built by <a href="https://github.com/hadley/staticdocs">staticdocs</a>. 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