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.
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.
Research Institute for Pesticides and Water (IUPA), University Jaume I, Avda. Sos Baynat, E-12071 Castellón, Spain.
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Sales
Research Institute for Pesticides and Water (IUPA), University Jaume I, Avda. Sos Baynat, E-12071 Castellón, Spain.
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Cervera
Research Institute for Pesticides and Water (IUPA), University Jaume I, Avda. Sos Baynat, E-12071 Castellón, Spain.
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R
Gil
Research Institute for Pesticides and Water (IUPA), University Jaume I, Avda. Sos Baynat, E-12071 Castellón, Spain.
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Portolés
Research Institute for Pesticides and Water (IUPA), University Jaume I, Avda. Sos Baynat, E-12071 Castellón, Spain.
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Pitarch
Research Institute for Pesticides and Water (IUPA), University Jaume I, Avda. Sos Baynat, E-12071 Castellón, Spain. Electronic address: beltranj@uji.es.
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Beltran
D063427:Food Quality; D008401:Gas Chromatography-Mass Spectrometry / Q000379:methods*; D055432:Metabolomics; D000069463:Olive Oil / Q000032:analysis*; D013030:Spain; D055549:Volatile Organic Compounds / Q000032:analysis*
D000069463:Olive Oil; D055549:Volatile Organic Compounds
Atmospheric pressure chemical ionization; Gas chromatography; Mass spectrometry; Metabolomics; Purge and trap; Virgin olive oil