Journal
JOURNAL OF MASS SPECTROMETRY
Volume 55, Issue 8, Pages -Publisher
WILEY
DOI: 10.1002/jms.4367
Keywords
bioinformatics; identification; mass spectrometry; MS1; proteomics
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Identification of peptides and proteins is a common task in mass spectrometry-based proteomics but often fails to deliver a comprehensive list of identifications. Downstream analysis, quantitative or qualitative, depends on the outcome of this process. Despite continuous improvement of computational methods, a large fraction of the screened peptides and/or proteins remains unidentified. We introduce here pacMASS, a method that de novo predicts the elemental composition of peptides and small proteins based on a single accurate mass, ie, the observed monoisotopic or average mass. This novel approach returns in a fast and memory efficient manner a limited number of elemental compositions per queried peptide or protein.
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