title: Food Fingerprinting: Metabolomic Approaches for Geographical Origin Discrimination of Hazelnuts (Corylus avellana) by UPLC-QTOF-MS.
abstract: Ultraperformance liquid chromatography quadrupole time-of-flight mass spectrometry (UPLC-QTOF-MS) was used for geographical origin discrimination of hazelnuts (Corylus avellana L.). Four different LC-MS methods for polar and nonpolar metabolites were evaluated with regard to best discrimination abilities. The most suitable method was used for analysis of 196 authentic samples from harvest years 2014 and 2015 (Germany, France, Italy, Turkey, Georgia), selecting and identifying 20 key metabolites with significant differences in abundancy (5 phosphatidylcholines, 3 phosphatidylethanolamines, 4 diacylglycerols, 7 triacylglycerols, and γ-tocopherol). Classification models using soft independent modeling of class analogy (SIMCA), linear discriminant analysis based on principal component analysis (PCA-LDA), support vector machine classification (SVM), and a customized statistical model based on confidence intervals of selected metabolite levels were created, yielding 99.5% training accuracy at its best by combining SVM and SIMCA. Forty nonauthentic hazelnut samples were subsequently used to estimate as realistically as possible the prediction capacity of the models.
authors.affiliation: Hamburg School of Food Science, Institute of Food Chemistry, University of Hamburg , Grindelallee 117, 20146 Hamburg, Germany.
authors.forename: Sven
authors.initials: S
authors.lastname: Klockmann
authors.affiliation: Hamburg School of Food Science, Institute of Food Chemistry, University of Hamburg , Grindelallee 117, 20146 Hamburg, Germany.
authors.forename: Eva
authors.initials: E
authors.lastname: Reiner
authors.affiliation: Institute of Organic Chemistry, University of Hamburg , Martin-Luther-King-Platz 6, 20146 Hamburg, Germany.
authors.forename: René
authors.initials: R
authors.lastname: Bachmann
authors.affiliation: Institute of Organic Chemistry, University of Hamburg , Martin-Luther-King-Platz 6, 20146 Hamburg, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Hackl
authors.affiliation: Hamburg School of Food Science, Institute of Food Chemistry, University of Hamburg , Grindelallee 117, 20146 Hamburg, Germany.
authors.forename: Markus
authors.initials: M
authors.lastname: Fischer
mesh_terms: D002851:Chromatography, High Pressure Liquid; D031211:Corylus / Q000737:chemistry*; D016002:Discriminant Analysis; D005602:France; D005843:Geography; D005846:Georgia (Republic); D005858:Germany; D007558:Italy; D013058:Mass Spectrometry; D055432:Metabolomics; D008962:Models, Theoretical; D009754:Nuts / Q000737:chemistry*; D025341:Principal Component Analysis; D060388:Support Vector Machine; D014421:Turkey
keywords: Corylus avellana; UPLC-ESI-QTOF; chemometrics; geographical origin; hazelnut; metabolomics