title: Atmospheric pressure chemical ionisation mass spectrometry analysis linked with chemometrics for food classification - a case study: geographical provenance and cultivar classification of monovarietal clarified apple juices.
abstract: In the present work, we have evaluated for first time the feasibility of APCI-MS volatile compound fingerprinting in conjunction with chemometrics (PLS-DA) as a new strategy for rapid and non-destructive food classification. For this purpose 202 clarified monovarietal juices extracted from apples differing in their botanical and geographical origin were used for evaluation of the performance of APCI-MS as a classification tool. For an independent test set PLS-DA analyses of pre-treated spectral data gave 100% and 94.2% correct classification rate for the classification by cultivar and geographical origin, respectively. Moreover, PLS-DA analysis of APCI-MS in conjunction with GC-MS data revealed that masses within the spectral ACPI-MS data set were related with parent ions or fragments of alkyesters, carbonyl compounds (hexanal, trans-2-hexenal) and alcohols (1-hexanol, 1-butanol, cis-3-hexenol) and had significant discriminating power both in terms of cultivar and geographical origin.
authors.affiliation: Division of Food Sciences, School of Biosciences, University of Nottingham, Sutton Bonington Campus, Loughborough, Leicestershire LE12 5RD, United Kingdom.
authors.forename: Heng-Hui
authors.initials: HH
authors.lastname: Gan
authors.forename: Christos
authors.initials: C
authors.lastname: Soukoulis
authors.forename: Ian
authors.initials: I
authors.lastname: Fisk
mesh_terms: D001628:Beverages / Q000032:analysis* / Q000145:classification; D002623:Chemistry Techniques, Analytical / Q000379:methods*; D016002:Discriminant Analysis; D005843:Geography; D027845:Malus / Q000737:chemistry* / Q000145:classification; D013058:Mass Spectrometry / Q000379:methods*
keywords: APCI-MS; Apple; Authenticity; Chemometric techniques; PLS-DA