incorporate.isotopes: incorporate.isotopes

In rsilvabioinfo/ProbMetab: Probabilistic annotation of LC-MS based metabolomics

Description

Calculates the theoretical pattern of first 13C isotope for each candidate formula.

Usage

  incorporate.isotopes(ionAnnot, reactionM, comb = NULL,
    polarity = NULL, var = 2, samp = NULL, DB)

Arguments

ionAnnot	annotation list from get.annot function.
reactionM	compound's reaction matrix.
comb	1 for acquisition mode combination.
polarity	acquisition mode polarity.
var	1 to use standard mean/sd estimators to carbon number prediction, 2 for median/mad estimators.
samp	sample indexes, other than blanks, controls and QCs, according to xcms's phenoData.
DB	data.frame of compound information, with chemical formula.

Value

matrix of candidate compound theoretical isotope patterns.

rsilvabioinfo/ProbMetab documentation built on May 28, 2019, 3:32 a.m.