Elemental composition determination based on MSn | Zendy

Miguel RojasChertó | Zendy; Piotr T. Kasper | Zendy; Egon Willighagen | Zendy; Rob J. Vreeken | Zendy; Thomas Hankemeier | Zendy; Theo Reijmers | Zendy

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Elemental composition determination based on MSn

Author(s) -

Miguel RojasChertó,

Piotr T. Kasper,

Egon Willighagen,

Rob J. Vreeken,

Thomas Hankemeier,

Theo Reijmers

Publication year - 2011

Publication title -

bioinformatics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 3.599

H-Index - 390

eISSN - 1367-4811

pISSN - 1367-4803

DOI - 10.1093/bioinformatics/btr409

Subject(s) - elemental analysis , mass spectrometry , composition (language) , identification (biology) , chemistry , computer science , mass spectrum , chromatography , biology , organic chemistry , philosophy , linguistics , botany

Identification of metabolites is essential for its use as biomarkers, for research in systems biology and for drug discovery. The first step before a structure can be elucidated is to determine its elemental composition. High-resolution mass spectrometry, which provides the exact mass, together with common constraint rules, for rejecting false proposed elemental compositions, cannot always provide one unique elemental composition solution.

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