From f0ef23a7598e5d19648ae4edc2b74e0fba27a41c Mon Sep 17 00:00:00 2001
From: Johannes Ranke
schaefer07_complex_case
+ schaefer07_complex_case
The data set is a data frame with 8 observations on the following 6 variables.
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
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")#>endpoints(fit)#> $ff +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") +#>#> $ff #> parent_A1 parent_B1 parent_C1 parent_sink A1_A2 A1_sink -#> 0.3809619 0.1954667 0.4235714 0.0000000 0.4479609 0.5520391 +#> 0.3809620 0.1954665 0.4235715 0.0000000 0.4479662 0.5520338 #> #> $distimes #> DT50 DT90 #> parent 13.95078 46.34350 -#> A1 49.75343 165.27733 -#> B1 37.26907 123.80517 +#> A1 49.75343 165.27731 +#> B1 37.26912 123.80533 #> C1 11.23131 37.30959 -#> A2 28.50638 94.69614 +#> A2 28.50569 94.69386 #># } # 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 @@ -221,7 +228,7 @@-- cgit v1.2.1