From af7c6de4db9981ac814362c441fbac22c8faa2d7 Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Thu, 24 Nov 2022 09:02:26 +0100 Subject: Start online docs of the development version --- docs/dev/reference/schaefer07_complex_case.html | 249 ++++++++++-------------- 1 file changed, 105 insertions(+), 144 deletions(-) (limited to 'docs/dev/reference/schaefer07_complex_case.html') diff --git a/docs/dev/reference/schaefer07_complex_case.html b/docs/dev/reference/schaefer07_complex_case.html index 4ccad5c4..5ff62d34 100644 --- a/docs/dev/reference/schaefer07_complex_case.html +++ b/docs/dev/reference/schaefer07_complex_case.html @@ -1,69 +1,14 @@ - - - - - - - -Metabolism data set used for checking the software quality of KinGUI — schaefer07_complex_case • mkin - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -Metabolism data set used for checking the software quality of KinGUI — schaefer07_complex_case • mkin - - - - - - - - - - - - - + + -
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- -
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+

Metabolism data set used for checking the software quality of KinGUI

@@ -151,93 +96,109 @@ The results from the fitting are also included.

- 
schaefer07_complex_case
+
+ 
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

-

Format

+
B1
+

a numeric vector

+ +
C1
+

a numeric vector

+ +
A2
+

a numeric vector

-

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

- +
+
+

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
+
+

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
+
+
+
-
- - + + -- cgit v1.2.1