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Bioinformatics Research and Development

Volume 4414 of the series Lecture Notes in Computer Science pp 371-380

Annotation of LC/ESI-MS Mass Signals

  • Ralf TautenhahnAffiliated withLeibniz Institute of Plant Biochemistry, Department of Stress and Developmental, Biology, Weinberg 3, 06120 Halle
  • , Christoph BöttcherAffiliated withLeibniz Institute of Plant Biochemistry, Department of Stress and Developmental, Biology, Weinberg 3, 06120 Halle
  • , Steffen NeumannAffiliated withLeibniz Institute of Plant Biochemistry, Department of Stress and Developmental, Biology, Weinberg 3, 06120 Halle

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Abstract

Mass spectrometry is the work-horse technology of the emerging field of metabolomics. The identification of mass signals remains the largest bottleneck for a non-targeted approach: due to the analytical method, each metabolite in a complex mixture will give rise to a number of mass signals. In contrast to GC/MS measurements, for soft ionisation methods such as ESI-MS there are no extensive libraries of reference spectra or established deconvolution methods. We present a set of annotation methods which aim to group together mass signals measured from a single metabolite, based on rules for mass differences and peak shape comparison.

Availability: The software and documentation is available as an R package on http://msbi.ipb-halle.de/