Metabolism data set used for checking the software quality of KinGUI

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.

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")
#> Temporary DLL for differentials generated and loaded
  # \dontrun{
    fit <- mkinfit(model, data, quiet = TRUE)
    plot(fit)

    endpoints(fit)
#> $ff
#>   parent_A1   parent_B1   parent_C1 parent_sink       A1_A2     A1_sink 
#>   0.3809620   0.1954667   0.4235713   0.0000000   0.4479619   0.5520381 
#> 
#> $distimes
#>            DT50      DT90
#> parent 13.95078  46.34350
#> A1     49.75342 165.27728
#> B1     37.26908 123.80520
#> C1     11.23131  37.30961
#> A2     28.50624  94.69567
#> 
  # }
 # Compare with the results obtained in the original publication
 print(schaefer07_complex_results)
#>         compound          parameter  KinGUI ModelMaker deviation
#> 1         parent   degradation rate  0.0496     0.0506       2.0
#> 2         parent               DT50 13.9900    13.6900       2.2
#> 3  metabolite A1 formation fraction  0.3803     0.3696       2.9
#> 4  metabolite A1   degradation rate  0.0139     0.0136       2.2
#> 5  metabolite A1               DT50 49.9600    50.8900       1.8
#> 6  metabolite B1 formation fraction  0.1866     0.1818       2.6
#> 7  metabolite B1   degradation rate  0.0175     0.0172       1.7
#> 8  metabolite B1               DT50 39.6100    40.2400       1.6
#> 9  metabolite C1 formation fraction  0.4331     0.4486       3.5
#> 10 metabolite C1   degradation rate  0.0638     0.0700       8.9
#> 11 metabolite C1               DT50 10.8700     9.9000       9.8
#> 12 metabolite A2 formation fraction  0.4529     0.4559       0.7
#> 13 metabolite A2   degradation rate  0.0245     0.0244       0.4
#> 14 metabolite A2               DT50 28.2400    28.4500       0.7