region_calc: Functional groups calculation

In SOMnmR: Analysis of Soil Organic Matter using Nuclear Magnetic Resonance

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
)

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

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".

Examples

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

SOMnmR documentation built on July 4, 2024, 9:06 a.m.