From f59b8a93a9956ac46eac24d294f7a26642b995dc Mon Sep 17 00:00:00 2001 From: Johannes Ranke Date: Thu, 14 Sep 2017 12:15:58 +0200 Subject: Convert FOCUS Z vignette to rmarkdown/html - Static documentation rebuilt by pkgdown::build_articles() - DESCRIPTION: Version bump and current date --- docs/articles/FOCUS_D.Rmd | 74 ----------------------------------------------- 1 file changed, 74 deletions(-) delete mode 100644 docs/articles/FOCUS_D.Rmd (limited to 'docs/articles/FOCUS_D.Rmd') diff --git a/docs/articles/FOCUS_D.Rmd b/docs/articles/FOCUS_D.Rmd deleted file mode 100644 index b4e61a7c..00000000 --- a/docs/articles/FOCUS_D.Rmd +++ /dev/null @@ -1,74 +0,0 @@ ---- -title: Example evaluation of FOCUS Example Dataset D -author: Johannes Ranke -date: "`r Sys.Date()`" -output: - html_document: - mathjax: null - theme: united - fig_retina: null -vignette: > - %\VignetteIndexEntry{Example evaluation of FOCUS Example Dataset D} - %\VignetteEngine{knitr::rmarkdown} - %\VignetteEncoding{UTF-8} ---- - -```{r, include = FALSE} -library(knitr) -opts_chunk$set(tidy = FALSE, cache = TRUE) -``` - -This is just a very simple vignette showing how to fit a degradation model for a parent -compound with one transformation product using `mkin`. After loading the -library we look a the data. We have observed concentrations in the column named -`value` at the times specified in column `time` for the two observed variables -named `parent` and `m1`. - - -```{r data} -library("mkin") -print(FOCUS_2006_D) -``` - -Next we specify the degradation model: The parent compound degrades with simple first-order -kinetics (SFO) to one metabolite named m1, which also degrades with SFO kinetics. - -The call to mkinmod returns a degradation model. The differential equations represented in -R code can be found in the character vector `$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. - -```{r model} -SFO_SFO <- mkinmod(parent = mkinsub("SFO", "m1"), m1 = mkinsub("SFO")) -print(SFO_SFO$diffs) -``` - -We do the fitting without progress report (`quiet = TRUE`). - - -```{r fit} -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. - -```{r plot, fig.height = 6, fig.width = 8} -plot_sep(fit, lpos = c("topright", "bottomright")) -``` - -Confidence intervals for the parameter estimates are obtained using the `mkinparplot` function. - - -```{r plot_2, fig.height = 4, fig.width = 8} -mkinparplot(fit) -``` - -A comprehensive report of the results is obtained using the `summary` method for `mkinfit` -objects. - - -```{r} -summary(fit) -``` -- cgit v1.2.1