Create the fragment model fits and fit plots for an FIP table.

Create the fragment model fits and fit plots for an FIP table.

createFits(
  fileName,
  subSetData,
  instrumentId,
  skipGroupOutput,
  start_lower,
  start_upper,
  lower,
  upper,
  minDataPoints,
  max_iter,
  plotFormat = "PNG",
  plotDimensions = list(width = 11.69, height = 8.27),
  color_scale = ggplot2::scale_colour_hue()
)

Arguments

fileName	the base filename of the FIP table, without the file extension.
instrumentId	the instrumentId of this data.
skipGroupOutput	whether to skip writing of grouping information (for debugging).
start_lower	the lower bound to start the parameter grid search, argument is passed to nls_multstart.
start_upper	the upper bound to start the parameter grid search, argument is passed to nls_multstart.
lower	the lower bound for the parameter estimates, argument is passed to nlsLM.
upper	the upper bound for the parameter estimates, argument is passed to nlsLM.
minDataPoints	the minimum number of data points required per fragment / adduct / ppm combination to be considered for model calculation.
max_iter	the maximum number of iterations of the model to calculate.
plotFormat	the plot format, as supported by ggplot2::ggsave.
plotDimensions	the plot dimensions to use, when printing the plot object to the output device.
color_scale	the ggplot2 color scale to use for fragments.
subsetData	the data subset.

Value

a list with a named entry of 'fits', containing the model fitting results, and a named entry 'fitPlots', containing ggplot grob object for the corresponding plot.