schaefer07_complex_case: Metabolism data set used for checking the software quality of...

In jranke/mkin: Kinetic Evaluation of Chemical Degradation Data

Metabolism data set used for checking the software quality of KinGUI

Description

This dataset was used for a comparison of KinGUI and ModelMaker to check the software quality of KinGUI in the original publication (Schäfer et al., 2007). The results from the fitting are also included.

Usage

schaefer07_complex_case

Format

The data set is a data frame with 8 observations on the following 6 variables.

time

a numeric vector

parent

a numeric vector

A1

a numeric vector

B1

a numeric vector

C1

a numeric vector

A2

a numeric vector

The results are a data frame with 14 results for different parameter values

References

Schäfer D, Mikolasch B, Rainbird P and Harvey B (2007). KinGUI: a new kinetic software tool for evaluations according to FOCUS degradation kinetics. In: Del Re AAM, Capri E, Fragoulis G and Trevisan M (Eds.). Proceedings of the XIII Symposium Pesticide Chemistry, Piacenza, 2007, p. 916-923.

Examples

data <- mkin_wide_to_long(schaefer07_complex_case, time = "time")
model <- mkinmod(
  parent = list(type = "SFO", to = c("A1", "B1", "C1"), sink = FALSE),
  A1 = list(type = "SFO", to = "A2"),
  B1 = list(type = "SFO"),
  C1 = list(type = "SFO"),
  A2 = list(type = "SFO"), use_of_ff = "max")
  ## Not run: 
    fit <- mkinfit(model, data, quiet = TRUE)
    plot(fit)
    endpoints(fit)
  
## End(Not run)
 # Compare with the results obtained in the original publication
 print(schaefer07_complex_results)

jranke/mkin documentation built on Jan. 13, 2024, 4:59 a.m.