From 3151647526f299686b68420a83ae38cd7f3d08f5 Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Mon, 9 Nov 2015 09:05:15 +0100 Subject: Rebuild vignettes and static documentation --- inst/web/synthetic_data_for_UBA.html | 153 +++++++++++++++++++++++++++++++++++ 1 file changed, 153 insertions(+) create mode 100644 inst/web/synthetic_data_for_UBA.html (limited to 'inst/web/synthetic_data_for_UBA.html') diff --git a/inst/web/synthetic_data_for_UBA.html b/inst/web/synthetic_data_for_UBA.html new file mode 100644 index 00000000..3694bcb9 --- /dev/null +++ b/inst/web/synthetic_data_for_UBA.html @@ -0,0 +1,153 @@ + + + + +synthetic_data_for_UBA_2014. mkin 0.9-41 + + + + + + + + + + + + + + + +
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+ mkin 0.9-41 +
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+ Synthetic datasets for one parent compound with two metabolites +

+ +
+
+

Usage

+ 
synthetic_data_for_UBA_2014
+ +
+

Description

+ +

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.

+ +

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.

+ +
+ +
+

Format

+ +

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 +

+
title
The name of the dataset, e.g. SFO_lin_a

+ +

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

+ +

+ +

+ +
+ +
+

Source

+ +

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

+ +

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

+ +
+ +

Examples

+ 
## Not run: 
+# m_synth_SFO_lin <- mkinmod(parent = list(type = "SFO", to = "M1"),
+#                            M1 = list(type = "SFO", to = "M2"),
+#                            M2 = list(type = "SFO"), use_of_ff = "max")
+# 
+# 
+# m_synth_SFO_par <- mkinmod(parent = list(type = "SFO", to = c("M1", "M2"),
+#                                          sink = FALSE),
+#                            M1 = list(type = "SFO"),
+#                            M2 = list(type = "SFO"), use_of_ff = "max")
+# 
+# m_synth_DFOP_lin <- mkinmod(parent = list(type = "DFOP", to = "M1"),
+#                             M1 = list(type = "SFO", to = "M2"),
+#                             M2 = list(type = "SFO"), use_of_ff = "max")
+# 
+# m_synth_DFOP_par <- mkinmod(parent = list(type = "DFOP", to = c("M1", "M2"),
+#                                           sink = FALSE),
+#                             M1 = list(type = "SFO"),
+#                             M2 = list(type = "SFO"), use_of_ff = "max")
+# 
+# mkinfit(m_synth_SFO_lin, synthetic_data_for_UBA_2014[[1]]$data)
+# ## End(Not run)
+
+
+
+ + + +
+
+ + +
+ + \ No newline at end of file -- cgit v1.2.1