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  pdftitle = {mkin - Routines for fitting kinetic models with one or more state variables to chemical degradation data},
  pdfsubject = {Manuscript},
  pdfauthor = {Johannes Ranke},
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\title{mkin -\\
Routines for fitting kinetic models with one or more state variables to
chemical degradation data}
\author{\textbf{Johannes Ranke} \\[0.5cm]
%EndAName
Wissenschaftlicher Berater\\
Kronacher Str. 8, 79639 Grenzach-Wyhlen, Germany\\[0.5cm]
and\\[0.5cm]
University of Bremen\\
}
\maketitle

\begin{abstract}
In the regulatory evaluation of chemical substances like plant protection
products (pesticides), biocides and other chemicals, degradation data play an
important role. For the evaluation of pesticide degradation experiments, 
detailed guidance has been developed, based on nonlinear optimisation. 
The \RR{} add-on package \Rpackage{mkin} implements fitting some of the models
recommended in this guidance from within R and calculates some statistical
measures for data series within one or more compartments, for parent and
metabolites.
\end{abstract}


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\textbf{Key words}: Kinetics, FOCUS, nonlinear optimisation

\section{Introduction}
\label{intro}

Many approaches are possible regarding the evaluation of chemical degradation
data.  The \Rpackage{kinfit} package \citep{pkg:kinfit} in \RR{}
\citep{rcore2013} implements the approach recommended in the kinetics report
provided by the FOrum for Co-ordination of pesticide fate models and their
USe \citep{FOCUS2006, FOCUSkinetics2011} for simple data series for one parent
compound in one compartment.

The \Rpackage{mkin} package \citep{pkg:mkin} extends this approach to data series
with metabolites and more than one compartment and includes the possibility 
for back reactions.

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