MMM_fit {SOMnmR}

All combination fitting of NMR spectra.

Description

The function wraps the Linear combination fit of the integrated regions of the molecular mixing model.

Usage

MMM_fit(sample, standards, ex.smaller = NULL, NMRmeth, FixNC)

Arguments

sample

Sample Integrals

standards

List of all standards

ex.smaller

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

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.

Value

A dataframe containing the result of the fitting exercise.