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diff --git a/docs/articles/FOCUS_D.Rmd b/docs/articles/FOCUS_D.Rmd new file mode 100644 index 00000000..b4e61a7c --- /dev/null +++ b/docs/articles/FOCUS_D.Rmd @@ -0,0 +1,74 @@ +--- +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) +``` |