countPeaksFromDiff: Count peaks corresponding to putative adduct types

In kbseah/mass2adduct: Mass Spectrometry Imaging Molecular Adduct Finder

Description

Adduct matching with adductMatch or visualizing the massdiff histogram with hist.massdiff will give an overview of the number of ion pairs corresponding to transformations of interest. However, this does not directly indicate the number of actual ions that participate in the transformations, because a given ion can participate in multiple transformations either as parent or adduct.

Usage

countPeaksFromDiff(diff, which = c("adduct", "parent"))

Arguments

diff	Object of class massdiff that has been annotated with adduct types by adductMatch function.
which	Whether to enumerate putative adducts or parent ions

Details

This function takes an annotated massdiff result, where adducts of interest have already been matched to the mass difference values, and tabulates the numbers of parent or adduct ions per adduct type. The total may sum to more than 100 chemical transformation.

Value

data.frame with number of peaks corresponding to each putative chemical transformation type.

kbseah/mass2adduct documentation built on June 9, 2021, 9:20 p.m.