Article (Scientific journals)
Isotope Cluster-Based Compound Matching in Gas Chromatography/ Mass Spectrometry for Non-Targeted Metabolomics
Wegner, André; Sapcariu, Sean; Weindl, Daniel et al.
2013In Analytical Chemistry, 85 (8), p. 4030-4037
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Keywords :
Metabolomics; Algorithm; Spectrum Matching
Abstract :
[en] Gas chromatography coupled to mass spectrometry (GC/MS) has emerged as a powerful tool in metabolomics studies. A major bottleneck in current data analysis of GC/MS-based metabolomics studies is compound matching and identification, as current methods generate high rates of false positive and false -negative identifications. This is especially true for data sets containing a high amount of noise. In this work, a novel spectral similarity measure based on the specific fragmentation patterns of electron impact mass spectra is proposed. An important aspect of these algorithmic methods is the handling of noisy data. The performance of the proposed method compared to the dot product, the current gold standard, was evaluated on a complex biological data set. The analysis results showed significant improvements of the proposed method in compound matching and chromatogram alignment compared to the dot product.
Research center :
Luxembourg Centre for Systems Biomedicine (LCSB): Metabolomics (Hiller Group)
Disciplines :
Life sciences: Multidisciplinary, general & others
Author, co-author :
Wegner, André ;  University of Luxembourg > Luxembourg Centre for Systems Biomedicine (LCSB)
Sapcariu, Sean ;  University of Luxembourg > Luxembourg Centre for Systems Biomedicine (LCSB)
Weindl, Daniel ;  University of Luxembourg > Luxembourg Centre for Systems Biomedicine (LCSB)
Hiller, Karsten ;  University of Luxembourg > Luxembourg Centre for Systems Biomedicine (LCSB)
External co-authors :
yes
Language :
English
Title :
Isotope Cluster-Based Compound Matching in Gas Chromatography/ Mass Spectrometry for Non-Targeted Metabolomics
Publication date :
28 March 2013
Journal title :
Analytical Chemistry
ISSN :
1520-6882
Publisher :
American Chemical Society, Washington, United States - District of Columbia
Volume :
85
Issue :
8
Pages :
4030-4037
Peer reviewed :
Peer Reviewed verified by ORBi
Available on ORBilu :
since 13 May 2013

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