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diff --git a/man/mkinfit.Rd b/man/mkinfit.Rd new file mode 100644 index 00000000..7ddc10c1 --- /dev/null +++ b/man/mkinfit.Rd @@ -0,0 +1,85 @@ +\name{mkinfit} +\alias{mkinfit} +\title{ + Fit a kinetic model to data with one or more state variables. +} +\description{ + This function uses the Flexible Modelling Environment package + \code{\link{FME}} to create a function calculating the model cost, which is + then minimised, using the specified initial or fixed parameters and starting + values. +} +\usage{ +mkinfit(mkinmod, observed, parms.ini = rep(0.1, length(mkinmod$parms)), state.ini = c(100, rep(0, length(mkinmod$diffs) - 1)), fixed_parms = rep(FALSE, length(mkinmod$parms)), fixed_initials = c(FALSE, rep(TRUE, length(mkinmod$diffs) - 1)), plot = NULL, err = NULL, weight = "none", scaleVar = FALSE, ...) +} +\arguments{ + \item{mkinmod}{ + A list of class \code{\link{mkinmod}}, containing the kinetic model to be fitted to the data. + } + \item{observed}{ + The observed data. It has to be in the long format as described in + \code{\link{modFit}}, i.e. the first column must contain the name of the + observed variable for each data point. The second column must contain the + times of observation, named "time". The third column must be named "value" + and contain the observed values. Optionally, a further column can contain + weights for each data point. If it is not named "err", its name must be + passed as a further argument named \code{err} which is then passed on to + \code{\link{modFit}}. + } + \item{parms.ini}{ + A named vector if initial values for the parameters, including both parameters to + be optimised and potentially also fixed parameters as indicated by \code{fixed_parms}. +} + \item{state.ini}{ + A named vector of initial values for the state variables of the model. In case the + observed variables are represented by more than one model variable, the names will + differ from the names of the observed variables (see \code{map} component of + \code{\link{mkinmod}}). The default is to set the initial value of the first model + variable to 100 and all others to 0. +} + \item{fixed_parms}{ + A vector of booleans specifying which parameters are not to be optimised. The default + is to include all model parameters in the optimisation. +} + \item{fixed_initials}{ + A vector of booleans specifying which initial values to include in the optimisation. + The default is to optimise the initial value of the first model variable and to + keep all other initial values fixed. +} + \item{plot}{ + Should the observed values and the numerical solutions be plotted at each stage + of the optimisation? +} + \item{err }{either \code{NULL}, or the name of the column with the + \emph{error} estimates, used to weigh the residuals (see details of + \code{\link{modCost}}); if \code{NULL}, then the residuals are not weighed. +} + \item{weight}{only if \code{err}=\code{NULL}: how to weigh the + residuals, one of "none", "std", "mean", see details of \code{\link{modCost}}. +} + \item{scaleVar}{ + Will be passed to \code{\link{modCost}}. Default is not to scale Variables according + to the number of observations. +} + \item{\dots}{ + Further arguments that will be passed to \code{\link{modFit}}. +} +} +\value{ + A list of class \code{\link{modFit}}. Thus, at present, a summary can be obtained + by \code{\link{summary.modFit}}. +} +\author{ + Johannes Ranke <jranke@{harlan.com,uni-bremen.de}> +} +\examples{ +# One parent compound, one metabolite, both single first order. +SFO_SFO <- mkinmod(spec = list( + parent = list(type = "SFO", to = "m1", sink = TRUE), + m1 = list(type = "SFO", to = NA, sink = TRUE))) +# Fit the model to the FOCUS example dataset D using defaults +fit <- mkinfit(SFO_SFO, FOCUS_2006_D) +summary(fit) +} +\keyword{ models } +\keyword{ optimize } |