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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

Gan, Heng-Hui; Soukoulis, Christos; Fisk, Ian D.

Authors

Heng-Hui Gan

Christos Soukoulis sbzcs3@exmail.nottingham.ac.uk

Ian D. Fisk ian.fisk@nottingham.ac.uk

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.

Journal Article Type Article
Publication Date Mar 1, 2014
Journal Food Chemistry
Print ISSN 0308-8146
Electronic ISSN 0308-8146
Publisher Elsevier
Peer Reviewed Peer Reviewed
Volume 146
Institution Citation Gan, H., Soukoulis, C., & Fisk, I. D. (2014). 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. Food Chemistry, 146, doi:10.1016/j.foodchem.2013.09.024
DOI https://doi.org/10.1016/j.foodchem.2013.09.024
Publisher URL http://www.sciencedirect.com/science/article/pii/S0308814613012673
Copyright Statement Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by/4.0

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