SOMnmR (version 0.3.0)

fit_LCF: Porting for linear combination fitting

Description

The function can be used to check which combinations of standards produce a good fit.

Usage

fit_LCF(
  all.samples,
  all.standards,
  ecosys = NULL,
  amoSTD,
  ex.smaller = NULL,
  file.output = NULL,
  best.fits = NULL,
  NMRmeth,
  FixNC
)

Value

A dataframe containing the result of the fitting exercise for all files.

Arguments

all.samples

List of all samples

all.standards

List of all standards

ecosys

Standards to be used for the MMM, can be Terrestrial("Terr_Nelson" or "Terr_Baldock") or Aquatic ("Aqua_Nelson" or "Aqua_Baldock")

amoSTD

Use at most X standards

ex.smaller

Exclude portions smaller than a given value (decimal form), default to NULL

file.output

Possibility to have a file output, default to NULL

best.fits

Possibility to output more than the best fit (e.g. the first 10 best fits), default to 1

NMRmeth

Regions to be integrated, methods available include: "4region", "Bonanomi", "Smernik" and Molecular mixing model ("MMM").

FixNC

TRUE or FALSE, for fixing or not the NC ratio on the sample fitting.