| Title: | Untargeted metabolomic analysis using liquid chromatography quadrupole time-of-flight mass spectrometry for non-volatile profiling of wines |
| Author(s): | Arbulu M; Sampedro MC; Gomez-Caballero A; Goicolea MA; Barrio RJ; |
| Address: | "Department of Analytical Chemistry, Faculty of Pharmacy, University of the Basque Country, 01006 Vitoria-Gasteiz, Spain. Central Service of Analysis, SGIker, University of the Basque Country, 01006 Vitoria-Gasteiz, Spain. Department of Analytical Chemistry, Faculty of Pharmacy, University of the Basque Country, 01006 Vitoria-Gasteiz, Spain. Electronic address: r.barrio@ehu.es" |
| DOI: | 10.1016/j.aca.2014.12.028 |
| ISSN/ISBN: | 1873-4324 (Electronic) 0003-2670 (Linking) |
| Abstract: | "The current study presents a method for comprehensive untargeted metabolomic fingerprinting of the non-volatile profile of the Graciano Vitis vinifera wine variety, using liquid chromatography/electrospray ionization time of flight mass spectrometry (LC-ESI-QTOF). Pre-treatment of samples, chromatographic columns, mobile phases, elution gradients and ionization sources, were evaluated for the extraction of the maximum number of metabolites in red wine. Putative compounds were extracted from the raw data using the extraction algorithm, molecular feature extractor (MFE). For the metabolite identification the WinMet database was designed based on electronic databases and literature research and includes only the putative metabolites reported to be present in oenological matrices. The results from WinMet were compared with those in the METLIN database to evaluate how much the databases overlap for performing identifications. The reproducibility of the analysis was assessed using manual processing following replicate injections of Vitis vinifera cv. Graciano wine spiked with external standards. In the present work, 411 different metabolites in Graciano Vitis vinifera red wine were identified, including primary wine metabolites such as sugars (4%), amino acids (23%), biogenic amines (4%), fatty acids (2%), and organic acids (32%) and secondary metabolites such as phenols (27%) and esters (8%). Significant differences between varieties Tempranillo and Graciano were related to the presence of fifteen specific compounds" |
| Keywords: | "Chromatography, Liquid Databases, Chemical Fermentation Metabolomics/*methods Spain Spectrometry, Mass, Electrospray Ionization Vitis/*chemistry/growth & development Wine/*analysis Graciano Vitis vinifera Metabolomics Quadrupole time-of-flight mass spectr;" |
| Notes: | "MedlineArbulu, M Sampedro, M C Gomez-Caballero, A Goicolea, M A Barrio, R J eng Research Support, Non-U.S. Gov't Netherlands 2015/01/20 Anal Chim Acta. 2015 Feb 9; 858:32-41. doi: 10.1016/j.aca.2014.12.028. Epub 2014 Dec 17" |
