Author, as appears in the article.: Brezmes, J.; Domingo-Almenara, X.; Venturini, G.; Vivó-Truyols, G.; Perera, A.; Vinaixa, M.
Department: Enginyeria Electrònica, Elèctrica i Automàtica
URV's Author/s: BREZMES LLECHA, JESÚS JORGE; Domingo-Almenara, X.; Venturini, G.; Vivó-Truyols, G.; Perera, A.; VINAIXA CREVILLENT, MARIA
Keywords: metabolomics mass spectrometry Gas Chromatography
Abstract: Introduction: 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 data reviewing. Metabolomics advent has fostered the development of public metabolite repositories containing mass spectra and retention indices, two orthogonal properties needed for metabolite 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 identities 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 were assayed in a metabolomics study involving 182 human serum samples where a set of 61 metabolites were profiled given a reference library. Conclusions: Baitmet allows high-throughput and wide scope interrogation on the metabolic composition of complex samples analyzed using GC–MS via freely available spectral data. Baitmet is freely available at http://CRAN.R-project.org/package=baitmet.
Research group: Signal Processing for Omic Sciences
Thematic Areas: Electronic engineering Ingeniería electrónica Enginyeria electrònica
licence for use: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 1573-3882
Author identifier: 0000-0002-7704-8550; ; ; ; ; 0000-0001-9804-0171
Record's date: 2017-10-23
Journal volume: 13
Papper version: info:eu-repo/semantics/acceptedVersion
Link to the original source: https://link.springer.com/article/10.1007%2Fs11306-017-1223-x
Funding program: altres; Fundação de Amparo à Pesquisa do Estado de São Paulo; FAPESP; 2012/12042-7 plan; MINECO Grant; SEIDI; TEC2015¿69076-P plan; MINECO Grant; SEIDI; TEC2014¿60337-R
Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
Article's DOI: 10.1007/s11306-017-1223-x
Entity: Universitat Rovira i Virgili
Journal publication year: 2017
First page: 93
Publication Type: Article Artículo Article
Repositori URV