title: Comprehensive profiling and marker identification in non-volatile citrus oil residues by mass spectrometry and nuclear magnetic resonance.
abstract: The detailed characterization of cold-pressed lemon oils (CPLOs) is of great importance for the flavor and fragrance (F&F) industry. Since a control of authenticity by standard analytical techniques can be bypassed using elaborated adulterated oils to pretend a higher quality, a combination of advanced orthogonal methods has been developed. The present study describes a combined metabolomic approach based on UHPLC-TOF-MS profiling and (1)H NMR fingerprinting to highlight metabolite differences on a set of representative samples used in the F&F industry. A new protocol was set up and adapted to the use of CPLO residues. Multivariate analysis based on both fingerprinting methods showed significant chemical variations between Argentinian and Italian samples. Discriminating markers identified in mixtures belong to furocoumarins, flavonoids, terpenoids and fatty acids. Quantitative NMR revealed low citropten and high bergamottin content in Italian samples. The developed metabolomic approach applied to CPLO residues gives some new perspectives for authenticity assessment.
authors.affiliation: School of Pharmaceutical Sciences, EPGL, University of Geneva, University of Lausanne, 30 Quai Ernest-Ansermet, 1211 Geneva 4, Switzerland.
authors.forename: Guillaume
authors.initials: G
authors.lastname: Marti
authors.affiliation: School of Pharmaceutical Sciences, EPGL, University of Geneva, University of Lausanne, 30 Quai Ernest-Ansermet, 1211 Geneva 4, Switzerland.
authors.forename: Julien
authors.initials: J
authors.lastname: Boccard
authors.affiliation: School of Pharmaceutical Sciences, EPGL, University of Geneva, University of Lausanne, 30 Quai Ernest-Ansermet, 1211 Geneva 4, Switzerland.
authors.forename: Florence
authors.initials: F
authors.lastname: Mehl
authors.affiliation: School of Pharmaceutical Sciences, EPGL, University of Geneva, University of Lausanne, 30 Quai Ernest-Ansermet, 1211 Geneva 4, Switzerland.
authors.forename: Benjamin
authors.initials: B
authors.lastname: Debrus
authors.affiliation: School of Pharmaceutical Sciences, EPGL, University of Geneva, University of Lausanne, 30 Quai Ernest-Ansermet, 1211 Geneva 4, Switzerland.
authors.forename: Laurence
authors.initials: L
authors.lastname: Marcourt
authors.affiliation: Firmenich SA, Corporate R&D Division, Geneva, CH-1211, Switzerland.
authors.forename: Philippe
authors.initials: P
authors.lastname: Merle
authors.affiliation: Firmenich SA, Corporate R&D Division, Geneva, CH-1211, Switzerland.
authors.forename: Estelle
authors.initials: E
authors.lastname: Delort
authors.affiliation: Firmenich SA, Corporate R&D Division, Geneva, CH-1211, Switzerland.
authors.forename: Lucie
authors.initials: L
authors.lastname: Baroux
authors.affiliation: Firmenich SA, Corporate R&D Division, Geneva, CH-1211, Switzerland.
authors.forename: Horst
authors.initials: H
authors.lastname: Sommer
authors.affiliation: School of Pharmaceutical Sciences, EPGL, University of Geneva, University of Lausanne, 30 Quai Ernest-Ansermet, 1211 Geneva 4, Switzerland.
authors.forename: Serge
authors.initials: S
authors.lastname: Rudaz
authors.affiliation: School of Pharmaceutical Sciences, EPGL, University of Geneva, University of Lausanne, 30 Quai Ernest-Ansermet, 1211 Geneva 4, Switzerland. Electronic address: Jean-Luc.Wolfender@unige.ch.
authors.forename: Jean-Luc
authors.initials: JL
authors.lastname: Wolfender
mesh_terms: D015415:Biomarkers / Q000737:chemistry*; D002957:Citrus / Q000737:chemistry*; D016002:Discriminant Analysis; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D013058:Mass Spectrometry / Q000379:methods*; D010938:Plant Oils / Q000737:chemistry*
chemical_list: D015415:Biomarkers; D010938:Plant Oils; C501365:lemon oil
keywords: (1)H NMR; Chemometrics; Classification; Cold-pressed lemon oils; Geographic origin; MS–NMR correlation analysis; UHPLC–TOF-MS