path: root/man/add_err.Rd

\name{add_err}
\alias{add_err}
\title{
  Add normally distributed errors to simulated kinetic degradation data
}
\description{
  Normally distributed errors are added to data predicted for a specific
  degradation model using \code{\link{mkinpredict}}. The variance of the error
  may depend on the predicted value and is specified as a standard deviation.
}
\usage{
  add_err(prediction, sdfunc, secondary = c("M1", "M2"),
          n = 1000, LOD = 0.1, reps = 2,
          digits = 1, seed = NA)
}
\arguments{
  \item{prediction}{
    A prediction from a kinetic model as produced by \code{\link{mkinpredict}}.
  }
  \item{sdfunc}{
    A function taking the predicted value as its only argument and returning
    a standard deviation that should be used for generating the random error
    terms for this value.
  }
  \item{secondary}{
    The names of state variables that should have an initial value of zero
  }
  \item{n}{
    The number of datasets to be generated.
  }
  \item{LOD}{
    The limit of detection (LOD). Values that are below the LOD after adding
    the random error will be set to NA.
  }
  \item{reps}{
    The number of replicates to be generated within the datasets.
  }
  \item{digits}{
    The number of digits to which the values will be rounded.
  }
  \item{seed}{
    The seed used for the generation of random numbers. If NA, the seed
    is not set.
  }
}
\value{
  A list of datasets compatible with \code{\link{mmkin}}, i.e.
  the components of the list are datasets compatible with
  \code{\link{mkinfit}}.
}
\references{
  Ranke J and Lehmann R (2015) To t-test or not to t-test, that is the question. XV Symposium on Pesticide Chemistry 2-4 September 2015, Piacenza, Italy
  http://chem.uft.uni-bremen.de/ranke/posters/piacenza_2015.pdf
}
\author{
  Johannes Ranke
}
\examples{
# The kinetic model
m_SFO_SFO <- mkinmod(parent = mkinsub("SFO", "M1"),
                     M1 = mkinsub("SFO"), use_of_ff = "max")

# Generate a prediction for a specific set of parameters
sampling_times = c(0, 1, 3, 7, 14, 28, 60, 90, 120)

# This is the prediction used for the "Type 2 datasets" on the Piacenza poster
# from 2015
d_SFO_SFO <- mkinpredict(m_SFO_SFO,
                         c(k_parent = 0.1, f_parent_to_M1 = 0.5,
                           k_M1 = log(2)/1000),
                         c(parent = 100, M1 = 0),
                         sampling_times)

# Add an error term with a constant (independent of the value) standard deviation
# of 10, and generate three datasets
d_SFO_SFO_err <- add_err(d_SFO_SFO, function(x) 10, n = 3, seed = 123456789 )

# Name the datasets for nicer plotting
names(d_SFO_SFO_err) <- paste("Dataset", 1:3)

# Name the model in the list of models (with only one member in this case) for
# nicer plotting later on.  Be quiet and use only one core not to offend CRAN
# checks
\dontrun{
f_SFO_SFO <- mmkin(list("SFO-SFO" = m_SFO_SFO),
                   d_SFO_SFO_err, cores = 1,
                   quiet = TRUE)

plot(f_SFO_SFO)

# We would like to inspect the fit for dataset 3 more closely
# Using double brackets makes the returned object an mkinfit object
# instead of a list of mkinfit objects, so plot.mkinfit is used
plot(f_SFO_SFO[[3]], show_residuals = TRUE)

# If we use single brackets, we should give two indices (model and dataset),
# and plot.mmkin is used
plot(f_SFO_SFO[1, 3])
}
}
\keyword{ manip }