IsotopicLabelling: an R package for the analysis of MS isotopic patterns of labelled analytes
2017
Ferrazza, Ruggero | Griffin, Julian L. | Guella, Graziano | Franceschi, P. (Pietro)
Motivation: 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. Results: 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. Availability and Implementation: The IsotopicLabelling R package is freely available at https://github.com/RuggeroFerrazza/IsotopicLabelling. Contacts: [email protected] Supplementary information: Supplementary data are available at Bioinformatics online.
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