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.

+ +

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")
+#> 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 
+#>   0.3809618   0.1954668   0.4235714   0.0000000   0.4479540   0.5520460 
+#> 
+#> $distimes
+#>            DT50      DT90
+#> parent 13.95078  46.34349
+#> A1     49.75347 165.27745
+#> B1     37.26905 123.80511
+#> C1     11.23129  37.30955
+#> A2     28.50690  94.69789
+#> 
+  # }
+ # 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
+