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ChemDistiller: an engine for metabolite annotation in mass spectrometry

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Title: ChemDistiller: an engine for metabolite annotation in mass spectrometry
Authors: Laponogov, I
Sadawi, N
Galea, D
Mirnezami, R
Veselkov, K
Item Type: Journal Article
Abstract: Motivation High-resolution mass spectrometry permits simultaneous detection of thousands of different metabolites in biological samples; however, their automated annotation still presents a challenge due to the limited number of tailored computational solutions freely available to the scientific community. Results Here, we introduce ChemDistiller, a customizable engine that combines automated large-scale annotation of metabolites using tandem MS data with a compiled database containing tens of millions of compounds with pre-calculated ‘fingerprints’ and fragmentation patterns. Our tests using publicly and commercially available tandem MS spectra for reference compounds show retrievals rates comparable to or exceeding the ones obtainable by the current state-of-the-art solutions in the field while offering higher throughput, scalability and processing speed.
Issue Date: 15-Jun-2018
Date of Acceptance: 12-Feb-2018
URI: http://hdl.handle.net/10044/1/57070
DOI: https://dx.doi.org/10.1093/bioinformatics/bty080
ISSN: 1367-4803
Publisher: Oxford University Press (OUP)
Start Page: 2096
End Page: 2102
Journal / Book Title: Bioinformatics
Volume: 34
Issue: 12
Copyright Statement: © The Author(s) 2018. Published by Oxford University Press. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted reuse, distribution, and reproduction in any medium, provided the original work is properly cited.
Sponsor/Funder: Medical Research Council (MRC)
Biotechnology and Biological Sciences Research Council (BBSRC)
Commission of the European Communities
Imperial College Healthcare NHS Trust- BRC Funding
Medical Research Council (MRC)
Funder's Grant Number: MR/L01632X/1
BB/L020858/1
634402
RDD03
MR/L01632X/1
Keywords: 01 Mathematical Sciences
06 Biological Sciences
08 Information And Computing Sciences
Bioinformatics
Publication Status: Published
Online Publication Date: 2018-02-12
Appears in Collections:Department of Surgery and Cancer