README.md

masstrixR

Annotation of masses from non-targeted metabolomics experiments represents a first step towards metabolite identification. MassTRIX [1] was one of the first tools for the annotation of m/z values from ultrahigh resolution mass spectrometry. Different iterations of this tools have been published [1-3].

Metabolite annotation in R

The newest version of MassTRIX enables annotatoin of m/z within R. Addtionally to matching of theoretical and measured m/z, searches in RT and CCS database are enabled.

Examples

The Vignettes contain examples of high to use masstrixR (https://github.com/michaelwitting/masstrixR/tree/master/vignettes)

Literature

[1] Suhre & Schmitt-Kopplin [2] W├Ągele et al [3] Witting & Schmitt-Kopplin



michaelwitting/masstrixR documentation built on Aug. 18, 2019, 1:33 a.m.