title: Mining molecular structure databases: Identification of small molecules based on fragmentation mass spectrometry data.
abstract: 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. © 2016 Wiley Periodicals, Inc. Mass Spec Rev 36:624-633, 2017.
authors.affiliation: Lehrstuhl für Bioinformatik, Friedrich-Schiller-Universität Jena, Ernst-Abbe-Platz 2, Jena, 07743, Germany.|Bioinformatik für Hochdurchsatzverfahren, Friedrich-Schiller-Universität Jena, Leutragraben 1, Jena, 07743, Germany.
authors.forename: Franziska
authors.initials: F
authors.lastname: Hufsky
authors.affiliation: Lehrstuhl für Bioinformatik, Friedrich-Schiller-Universität Jena, Ernst-Abbe-Platz 2, Jena, 07743, Germany.
authors.forename: Sebastian
authors.initials: S
authors.lastname: Böcker
keywords: computational methods; mass spectrometry; mining metabolite structures; structural elucidation