SOMnmR (version 0.3.0)

region_calc: Functional groups calculation

Description

This function loads, integrates and calculates the functional group distribution from the raw spectra. Produces also the molecular mixing model fitting if NC data is provided. Output is a list with the raw data, integrals and corrected spectra.

Usage

region_calc(
  batch_nmr = NULL,
  file = NULL,
  NMRmeth = NULL,
  FixNC,
  NMR_field = NULL,
  NMR_rotation = NULL,
  ecosys = NULL,
  cndata = NULL,
  mod_std = NULL
)

Value

A data frame that contains the SSBs corrected C functional groups, or if the "MMM" method is selected, the result of the fitting of the "MMM".

Arguments

batch_nmr

Vector with file names, default

file

The raw file

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.

NMR_field

Magnetic field of the NMR

NMR_rotation

Rotation frequency of the sample probe in the NMR

ecosys

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

cndata

The N:C data file created with mk_nc_data

mod_std

File containing a modified NMR table

Examples

data("GarciaF200")
IntegralSSBc <- region_calc(GarciaF200, NMRmeth = "4region", NMR_field = 200, NMR_rotation = 6800)