Journal
MASS SPECTROMETRY REVIEWS
Volume 36, Issue 5, Pages 624-633Publisher
WILEY
DOI: 10.1002/mas.21489
Keywords
mass spectrometry; computational methods; mining metabolite structures; structural elucidation
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Funding
- Carl Zeiss Stiftung
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Mass spectrometry (MS) is a key technology for the analysis of small molecules. For the identification and structural elucidation of novel molecules, new approaches beyond straightforward spectral comparison are required. In this review, we will cover computational methods that help with the identification of small molecules by analyzing fragmentation MS data. We focus on the four main approaches to mine a database of metabolite structures, that is rule-based fragmentation spectrum prediction, combinatorial fragmentation, competitive fragmentation modeling, and molecular fingerprint prediction. (C) 2016 Wiley Periodicals, Inc.
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