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Food Chem

Title:		Quality classification of Spanish olive oils by untargeted gas chromatography coupled to hybrid quadrupole-time of flight mass spectrometry with atmospheric pressure chemical ionization and metabolomics-based statistical approach
Author(s):		Sales C; Cervera MI; Gil R; Portoles T; Pitarch E; Beltran J;
Address:		"Research Institute for Pesticides and Water (IUPA), University Jaume I, Avda. Sos Baynat, E-12071 Castellon, Spain. Research Institute for Pesticides and Water (IUPA), University Jaume I, Avda. Sos Baynat, E-12071 Castellon, Spain. Electronic address: beltranj@uji.es"
Journal Title:		Food Chem
Year:		2017
Volume:		20160811
Issue:
Page Number:		365 - 373
DOI:		10.1016/j.foodchem.2016.08.033
ISSN/ISBN:		1873-7072 (Electronic) 0308-8146 (Linking)
Abstract:		"The novel atmospheric pressure chemical ionization (APCI) source has been used in combination with gas chromatography (GC) coupled to hybrid quadrupole time-of-flight (QTOF) mass spectrometry (MS) for determination of volatile components of olive oil, enhancing its potential for classification of olive oil samples according to their quality using a metabolomics-based approach. The full-spectrum acquisition has allowed the detection of volatile organic compounds (VOCs) in olive oil samples, including Extra Virgin, Virgin and Lampante qualities. A dynamic headspace extraction with cartridge solvent elution was applied. The metabolomics strategy consisted of three different steps: a full mass spectral alignment of GC-MS data using MzMine 2.0, a multivariate analysis using Ez-Info and the creation of the statistical model with combinations of responses for molecular fragments. The model was finally validated using blind samples, obtaining an accuracy in oil classification of 70%, taking the official established method, 'PANEL TEST', as reference"
Keywords:		*Food Quality Gas Chromatography-Mass Spectrometry/*methods *Metabolomics Olive Oil/*analysis Spain Volatile Organic Compounds/*analysis Atmospheric pressure chemical ionization Gas chromatography Mass spectrometry Metabolomics Purge and trap Virgin olive;
Notes:		"MedlineSales, C Cervera, M I Gil, R Portoles, T Pitarch, E Beltran, J eng England 2016/09/07 Food Chem. 2017 Feb 1; 216:365-73. doi: 10.1016/j.foodchem.2016.08.033. Epub 2016 Aug 11"