title: 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 being2H and13C. 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 (either2H or13C) 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.
authors.affiliation: Bioorganic Chemistry Laboratory, Department of Physics.|Centre for Integrative Biology (CIBIO), University of Trento, 38123 Povo (TN), Italy.|Department of Biochemistry, University of Cambridge, Cambridge CB2 1GA, UK.
authors.forename: Ruggero
authors.initials: R
authors.lastname: Ferrazza
authors.affiliation: Department of Biochemistry, University of Cambridge, Cambridge CB2 1GA, UK.|Medical Research Council (MRC) Human Nutrition Research (HNR), Cambridge CB1 9NL, UK.
authors.forename: Julian L
authors.initials: JL
authors.lastname: Griffin
authors.affiliation: Bioorganic Chemistry Laboratory, Department of Physics.|Biophysical Institute, CNR, 38123 Povo (TN), Italy.
authors.forename: Graziano
authors.initials: G
authors.lastname: Guella
authors.affiliation: Edmund Mach Foundation, Research and Innovation Centre, Computational Biology Unit, I-38010 San Michele All'Adige (TN), Italy.
authors.forename: Pietro
authors.initials: P
authors.lastname: Franceschi
mesh_terms: D002247:Carbon Isotopes / Q000737:chemistry / Q000378:metabolism; D002849:Chromatography, Gas / Q000379:methods*; D002853:Chromatography, Liquid / Q000379:methods*; D003903:Deuterium / Q000737:chemistry / Q000378:metabolism; D007553:Isotope Labeling; D013058:Mass Spectrometry / Q000379:methods*; D012984:Software; D015003:Yeasts / Q000378:metabolism
chemical_list: D002247:Carbon Isotopes; D003903:Deuterium; C000615229:Carbon-13