IsotopicLabelling: an R package for the analysis of MS isotopic patterns of labelled analytes.

Abstract

Labelling experiments in biology usually make use of isotopically enriched substrates, with the two most commonly employed isotopes for metabolism being ²H and ¹³C. At the end of the experiment some metabolites will have incorporated the labelling isotope, to a degree that depends on the metabolic turnover. In order to propose a meaningful biological interpretation, it is necessary to estimate the amount of labelling, and one possible route is to exploit the fact that MS isotopic patterns reflect the isotopic distributions. We developed the IsotopicLabelling R package, a tool able to extract and analyze isotopic patterns from liquid chromatography-mass spectrometry (LC-MS) and gas chromatography-MS (GC-MS) data relative to labelling experiments. This package estimates the isotopic abundance of the employed stable isotope (either ²H or ¹³C) within a specified list of analytes. The IsotopicLabelling R package is freely available at https://github.com/RuggeroFerrazza/IsotopicLabelling CONTACTS: r.ferrazza@unitn.itSupplementary information: Supplementary data are available at Bioinformatics online.