| incorporate.isotopes | R Documentation |
Calculates the theoretical pattern of first 13C isotope for each candidate formula.
incorporate.isotopes(ionAnnot, reactionM, comb = NULL,
polarity = NULL, var = 2, samp = NULL, DB)
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. |
matrix of candidate compound theoretical isotope patterns.