Autor segons l'article: Brezmes, J.; Domingo-Almenara, X.; Venturini, G.; Vivó-Truyols, G.; Perera, A.; Vinaixa, M.
Departament: Enginyeria Electrònica, Elèctrica i Automàtica
Autor/s de la URV: BREZMES LLECHA, JESÚS JORGE; Domingo-Almenara, X.; Venturini, G.; Vivó-Truyols, G.; Perera, A.; VINAIXA CREVILLENT, MARIA
Paraules clau: metabolomics mass spectrometry Gas Chromatography
Resum: 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.
Grup de recerca: Signal Processing for Omic Sciences
Àrees temàtiques: Electronic engineering Ingeniería electrónica Enginyeria electrònica
Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 1573-3882
Identificador de l'autor: 0000-0002-7704-8550; ; ; ; ; 0000-0001-9804-0171
Data d'alta del registre: 2017-10-23
Volum de revista: 13
Versió de l'article dipositat: info:eu-repo/semantics/acceptedVersion
Enllaç font original: https://link.springer.com/article/10.1007%2Fs11306-017-1223-x
Programa de finançament: 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
URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
DOI de l'article: 10.1007/s11306-017-1223-x
Entitat: Universitat Rovira i Virgili
Any de publicació de la revista: 2017
Pàgina inicial: 93
Tipus de publicació: Article Artículo Article
Repositori URV