From b4ac7f030fdb467ee995a7e12314d80633a72668 Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Thu, 6 Sep 2018 11:53:38 +0200 Subject: Static documentation rebuilt by pkgdown --- docs/articles/FOCUS_D.html | 18 +++++++++--------- 1 file changed, 9 insertions(+), 9 deletions(-) (limited to 'docs/articles/FOCUS_D.html') diff --git a/docs/articles/FOCUS_D.html b/docs/articles/FOCUS_D.html index 630b1d02..0afabe7f 100644 --- a/docs/articles/FOCUS_D.html +++ b/docs/articles/FOCUS_D.html @@ -84,7 +84,7 @@

Example evaluation of FOCUS Example Dataset D

Johannes Ranke

-

2018-07-18

+

2018-09-06

@@ -94,8 +94,8 @@

This is just a very simple vignette showing how to fit a degradation model for a parent compound with one transformation product using mkin. After loading the library we look a the data. We have observed concentrations in the column named value at the times specified in column time for the two observed variables named parent and m1.

-
library("mkin", quietly = TRUE)
-print(FOCUS_2006_D)
+
library("mkin", quietly = TRUE)
+print(FOCUS_2006_D)
##      name time  value
 ## 1  parent    0  99.46
 ## 2  parent    0 102.04
@@ -143,23 +143,23 @@
 ## 44     m1  120  33.31

Next we specify the degradation model: The parent compound degrades with simple first-order kinetics (SFO) to one metabolite named m1, which also degrades with SFO kinetics.

The call to mkinmod returns a degradation model. The differential equations represented in R code can be found in the character vector $diffs of the mkinmod object. If a C compiler (gcc) is installed and functional, the differential equation model will be compiled from auto-generated C code.

-
SFO_SFO <- mkinmod(parent = mkinsub("SFO", "m1"), m1 = mkinsub("SFO"))
+
SFO_SFO <- mkinmod(parent = mkinsub("SFO", "m1"), m1 = mkinsub("SFO"))
## Successfully compiled differential equation model from auto-generated C code.
-
print(SFO_SFO$diffs)
+
print(SFO_SFO$diffs)
##                                                       parent 
 ## "d_parent = - k_parent_sink * parent - k_parent_m1 * parent" 
 ##                                                           m1 
 ##             "d_m1 = + k_parent_m1 * parent - k_m1_sink * m1"

We do the fitting without progress report (quiet = TRUE).

-
fit <- mkinfit(SFO_SFO, FOCUS_2006_D, quiet = TRUE)
+
fit <- mkinfit(SFO_SFO, FOCUS_2006_D, quiet = TRUE)

A plot of the fit including a residual plot for both observed variables is obtained using the plot_sep method for mkinfit objects, which shows separate graphs for all compounds and their residuals.

-
plot_sep(fit, lpos = c("topright", "bottomright"))
+
plot_sep(fit, lpos = c("topright", "bottomright"))

Confidence intervals for the parameter estimates are obtained using the mkinparplot function.

-
mkinparplot(fit)
+
mkinparplot(fit)

A comprehensive report of the results is obtained using the summary method for mkinfit objects.

-
summary(fit)
+
summary(fit)
## mkin version used for fitting:    0.9.47.1 
 ## R version used for fitting:       3.5.1 
 ## Date of fit:     Wed Jul 18 14:52:30 2018 
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