Title:
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Baitmet, a computational approach for GC–MS library-driven metabolite profiling
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Author:
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Domingo, Xavier; Brezmes, Jesus; Venturini, G; Vivó-Truyols, Gabriel; Perera Lluna, Alexandre; Vinaixa, Maria
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Other authors:
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Universitat Politècnica de Catalunya. Departament d'Enginyeria de Sistemes, Automàtica i Informàtica Industrial; Universitat Politècnica de Catalunya. SISBIO - Senyals i Sistemes Biomèdics |
Abstract:
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Current computational tools for gas chromatography – mass spectrometry (GC – MS) metabolomics profiling do not focus on metabolite identification, that still remains as the entire workflow bottleneck and it relies on manual d ata reviewing. Metabolomics ad vent has fostered the development of public metabolite repositories containing mass spectra and retentio n indices, two orthogonal prop erties needed for metabol ite identification. Such libraries can be used for library - driven compound profiling of large datasets produced in metabolomics, a complementary approach to current GC – MS non - targeted data analysis solutions that can eventually help to assess metabolite i dentities more efficiently. Results: This paper introduces Baitmet, an integrated open - source computational tool written in R enclosing a complete workflow to perform high - throughput library - driven GC – MS profiling in complex samples. Baitmet capabilities w ere assa yed in a metabolomics study in volving 182 human serum samples where a set of 61 metabolites were profiled given a reference library. Conclusions: Baitmet allows high - thr oughput and wide scope interro gation on the metabolic composition of complex sa mples analyzed using GC – MS via freely available spectral data |
Abstract:
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Peer Reviewed |
Subject(s):
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-Àrees temàtiques de la UPC::Informàtica -Gas chromatography -Mass spectrometry -Compound profiling -Gas -chromatography -Mass spectrometry -Metabolomics -Cromatografia de gasos -Espectrofotometria |
Rights:
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Attribution-NonCommercial-NoDerivs 3.0 Spain
http://creativecommons.org/licenses/by-nc-nd/3.0/es/ |
Document type:
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Article - Submitted version Article |
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