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.

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.

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, https://doi.org/10.1016/j.foodchem.2013.09.024

• Journal Article Type: Article
• Acceptance Date: Sep 4, 2013
• Online Publication Date: Sep 4, 2013
• Publication Date: Mar 1, 2014
• Deposit Date: Apr 28, 2014
• Publicly Available Date: Apr 28, 2014
• Journal: Food Chemistry
• Print ISSN: 0308-8146
• Electronic ISSN: 0308-8146
• Publisher: Elsevier
• Peer Reviewed: Peer Reviewed
• Volume: 146
• DOI: https://doi.org/10.1016/j.foodchem.2013.09.024
• Public URL: https://nottingham-repository.worktribe.com/output/722453
• Publisher URL: http://www.sciencedirect.com/science/article/pii/S0308814613012673