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| author | Johannes Ranke <jranke@uni-bremen.de> | 2015-05-15 13:04:36 +0200 |
|---|---|---|
| committer | Johannes Ranke <jranke@uni-bremen.de> | 2015-05-15 13:04:36 +0200 |
| commit | 9a5d2378845e584a2a2c6c09f7ef99a82d09273b (patch) | |
| tree | 34f7716ee4f4060ac371cbeea4466fb9b540ebf3 /man | |
| parent | c4960b6d8f0fe84e9a05966d4208a89d780a887c (diff) | |
Add synthetic data generated for UBA expertise, tests
The new tests are based on the results documented in the expertise
I wrote for the UBA (currently unpublished).
Diffstat (limited to 'man')
| -rw-r--r-- | man/synthetic_data_for_UBA.Rd | 65 |
1 files changed, 65 insertions, 0 deletions
diff --git a/man/synthetic_data_for_UBA.Rd b/man/synthetic_data_for_UBA.Rd new file mode 100644 index 00000000..5d924afd --- /dev/null +++ b/man/synthetic_data_for_UBA.Rd @@ -0,0 +1,65 @@ +\name{synthetic_data_for_UBA_2014}
+\alias{synthetic_data_for_UBA_2014}
+\docType{data}
+\title{
+ Synthetic datasets for one parent compound with two metabolites
+}
+\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 \code{NA}.
+
+ As an example, the first dataset has the title \code{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.
+}
+\usage{synthetic_data_for_UBA_2014}
+\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
+ \describe{
+ \item{\code{title}}{The name of the dataset, e.g. \code{SFO_lin_a}}
+ \item{\code{data}}{A data frame with the data in the form expected by \code{\link{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{
+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)
+}
+\keyword{datasets}
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