region_calc {SOMnmR} | R Documentation |
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)