Metabolism data set used for checking the software quality of KinGUI

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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.

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schaefer07_complex_case

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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.

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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)
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-    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
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