Gesellschaft für Informatik e.V.

Lecture Notes in Informatics

German conference on bioinformatics 2009 P-157, 173-178 (2009).

Gesellschaft für Informatik, Bonn

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Traceable analysis of multiple-stage mass spectra through precursor-product annotations

H. Horai , M. Arita , Y. Ojima , Y. Nihei , S. Kanaya and T. Nishioka


We present a wiki-based interface for multiple-stage mass spectra with molecular structures and their physicochemical properties. Spectra for 453 metabolites were measured on QqTOF-MSn and their ion peaks were annotated with consideration of fragmentation patterns, especially bond cleavages. The resulting information was classified on wiki pages, where related molecular formulas and their relationships were likewise accumulated. Each page is rendered with search $operation(s)$ using formulas as keys, and related information is automatically updated as database

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Gesellschaft für Informatik, Bonn
ISBN 978-3-88579-251-2

Last changed 04.10.2013 18:29:29