Journal Highlight: Mining molecular structure databases: Identification of small molecules based on fragmentation mass spectrometry data

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  • Published: Oct 9, 2017
  • Author: spectroscopyNOW
  • Channels: Base Peak
thumbnail image: Journal Highlight: Mining molecular structure databases: Identification of small molecules based on fragmentation mass spectrometry data

Computational methods that help with the identification of small molecules by analyzing mass spectral fragmentation data have been reviewed, focussing on the four main approaches to mine a database.

Mining molecular structure databases: Identification of small molecules based on fragmentation mass spectrometry data

Mass Spectrometry Reviews, 2017, 36, 624-633
Franziska Hufsky and Sebastian Böcker

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.

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