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De novo prediction of the elemental composition of peptides and proteins based on a single mass
Author(s) -
Claesen Jürgen,
Valkenborg Dirk,
Burzykowski Tomasz
Publication year - 2020
Publication title -
journal of mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 1076-5174
DOI - 10.1002/jms.4367
Subject(s) - monoisotopic mass , chemistry , mass spectrometry , peptide , proteomics , identification (biology) , proteome , computational biology , composition (language) , isobaric labeling , chromatography , combinatorial chemistry , biochemistry , protein mass spectrometry , tandem mass spectrometry , gene , botany , linguistics , philosophy , biology
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.