title: Comparing two metabolic profiling approaches (liquid chromatography and gas chromatography coupled to mass spectrometry) for extra-virgin olive oil phenolic compounds analysis: A botanical classification perspective.
abstract: Over the last decades, the phenolic compounds from virgin olive oil (VOO) have become the subject of intensive research because of their biological activities and their influence on some of the most relevant attributes of this interesting matrix. Developing metabolic profiling approaches to determine them in monovarietal virgin olive oils could help to gain a deeper insight into olive oil phenolic compounds composition as well as to promote their use for botanical origin tracing purposes. To this end, two approaches were comparatively investigated (LC-ESI-TOF MS and GC-APCI-TOF MS) to evaluate their capacity to properly classify 25 olive oil samples belonging to five different varieties (Arbequina, Cornicabra, Hojiblanca, Frantoio and Picual), using the entire chromatographic phenolic profiles combined to chemometrics (principal component analysis (PCA) and partial least square-discriminant analysis (PLS-DA)). The application of PCA to LC-MS and GC-MS data showed the natural clustering of the samples, seeing that 2 varieties were dominating the models (Arbequina and Frantoio), suppressing any possible discrimination among the other cultivars. Afterwards, PLS-DA was used to build four different efficient predictive models for varietal classification of the samples under study. The varietal markers pointed out by each platform were compared. In general, with the exception of one GC-MS model, all exhibited proper quality parameters. The models constructed by using the LC-MS data demonstrated superior classification ability.
authors.affiliation: Department of Analytical Chemistry, Faculty of Science, University of Granada, Ave. Fuentenueva s/n, 18071 Granada, Spain.
authors.forename: Aadil
authors.initials: A
authors.lastname: Bajoub
authors.affiliation: Center for Proteomics and Metabolomics, Leiden University Medical Center, Albinusdreef 2, 2333 ZA Leiden, The Netherlands.
authors.forename: Tiziana
authors.initials: T
authors.lastname: Pacchiarotta
authors.affiliation: Department of Analytical Chemistry, Faculty of Science, University of Granada, Ave. Fuentenueva s/n, 18071 Granada, Spain.
authors.forename: Elena
authors.initials: E
authors.lastname: Hurtado-Fernández
authors.affiliation: Department of Analytical Chemistry, Faculty of Science, University of Granada, Ave. Fuentenueva s/n, 18071 Granada, Spain.
authors.forename: Lucía
authors.initials: L
authors.lastname: Olmo-García
authors.affiliation: Department of Food Science and Technology, CEBAS-CSIC, Murcia, Spain.
authors.forename: Rocío
authors.initials: R
authors.lastname: García-Villalba
authors.affiliation: Department of Analytical Chemistry, Faculty of Science, University of Granada, Ave. Fuentenueva s/n, 18071 Granada, Spain.
authors.forename: Alberto
authors.initials: A
authors.lastname: Fernández-Gutiérrez
authors.affiliation: Center for Proteomics and Metabolomics, Leiden University Medical Center, Albinusdreef 2, 2333 ZA Leiden, The Netherlands; Department of Chemistry, Tomsk State University, Tomsk, Russian Federation.
authors.forename: Oleg A
authors.initials: OA
authors.lastname: Mayboroda
authors.affiliation: Department of Analytical Chemistry, Faculty of Science, University of Granada, Ave. Fuentenueva s/n, 18071 Granada, Spain. Electronic address: alegriac@ugr.es.
authors.forename: Alegría
authors.initials: A
authors.lastname: Carrasco-Pancorbo
mesh_terms: D002853:Chromatography, Liquid; D016000:Cluster Analysis; D016002:Discriminant Analysis; D005504:Food Analysis / Q000379:methods*; D008401:Gas Chromatography-Mass Spectrometry; D016018:Least-Squares Analysis; D055432:Metabolomics / Q000379:methods*; D000069463:Olive Oil / Q000737:chemistry*; D010636:Phenols / Q000032:analysis*; D025341:Principal Component Analysis
chemical_list: D000069463:Olive Oil; D010636:Phenols
keywords: Gas chromatography–atmospheric pressure chemical ionisation–time of flight mass spectrometry; Liquid chromatography–electrospray ionisation–time of flight mass spectrometry; Monovarietal extra-virgin olive oils; Multivariate analysis; Phenolic compounds; Varietal origin