From bbb74d4f60033899cd5cdd36aa70f157bc52209e Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Fri, 1 Nov 2019 12:19:03 +0100 Subject: Fix bug in yesterdays release, add methods for BIC --- docs/reference/synthetic_data_for_UBA.html | 225 ----------------------------- 1 file changed, 225 deletions(-) delete mode 100644 docs/reference/synthetic_data_for_UBA.html (limited to 'docs/reference/synthetic_data_for_UBA.html') diff --git a/docs/reference/synthetic_data_for_UBA.html b/docs/reference/synthetic_data_for_UBA.html deleted file mode 100644 index b3da0016..00000000 --- a/docs/reference/synthetic_data_for_UBA.html +++ /dev/null @@ -1,225 +0,0 @@ - - - - - - - - -Synthetic datasets for one parent compound with two metabolites — synthetic_data_for_UBA_2014 • mkin - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -
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Synthetic datasets for one parent compound with two metabolites

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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.

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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.

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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.

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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'.

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Compare also the code in the example section to see the degradation models.

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synthetic_data_for_UBA_2014
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Format

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A list containing twelve datasets as an R6 class defined by mkinds, - each containing, among others, the following components

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title

The name of the dataset, e.g. SFO_lin_a

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data

A data frame with the data in the form expected by mkinfit

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Source

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Ranke (2014) Prüfung und Validierung von Modellierungssoftware als Alternative - zu ModelMaker 4.0, Umweltbundesamt Projektnummer 27452

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Rocke, David M. und Lorenzato, Stefan (1995) A two-component model for - measurement error in analytical chemistry. Technometrics 37(2), 176-184.

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Examples

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