mass2adduct: Mass Spectrometry Imaging Molecular Adduct Finder

In kbseah/mass2adduct: Mass Spectrometry Imaging Molecular Adduct Finder

Description

Tools for calculating mass differences in mass spectrometry data to explore molecular adducts. To accompany Janda et al. (MS in prep.)

Details

Import mass spectrometry imaging intensity data with msimat.

Tabulate mass differences from simple list of mass peaks with massdiff.

Bin mass differences into histogram with hist.massdiff.

Get pairs of mass peaks corresponding to a specific mass difference with diffGetPeaks.

Find the closest-matching mass differences for a set of known molecular adducts with adductMatch; conversely, find the closest- matching known molecular adducts for the most-abundant mass differences with topAdducts.

Find significant correlations between specified pairs of mass peaks in mass spectrometry imaging intensity data using corrPairsMSI.

Accompanying data: Lists of common molecular adducts with their respective formulae and masses

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