Supervised pattern recognition procedures for discrimination of whiskeys from gas chromatography/mass spectrometry congener analysis

Journal of Agricultural and Food Chemistry
Domingo González-ArjonaA G González

Abstract

The volatile congener analysis of 52 commercialized whiskeys (24 samples of single malt Scotch whiskey, 18 samples of bourbon whiskey, and 10 samples of Irish whiskey) was carried out by gas chromatography/mass spectrometry after liquid-liquid extraction with dichloromethane. Pattern recognition procedures were applied for discrimination of different whiskey categories. Multivariate data analysis includes linear discriminant analysis (LDA), k nearest neighbors (KNN), soft independent modeling of class analogy (SIMCA), procrustes discriminant analysis (PDA), and artificial neural networks techniques involving multilayer perceptrons (MLP) and probabilistic neural networks (PNN). Classification rules were validated by considering the number of false positives (FPs) and false negatives (FNs) of each class associated to the prediction set. Artificial neural networks led to the best results because of their intrinsic nonlinear features. Both techniques, MLP and PNN, gave zero FPs and zero FNs for all of the categories. KNN is a nonparametric method that also provides zero FPs and FNs for every class but only when selecting K = 3 neighbors. PDA produced good results also (zero FPs and FNs always) but only by selecting nine principal c...Continue Reading

References

Jan 1, 1994·IEEE Transactions on Neural Networks·R L Streit, T E Luginbuhl
Oct 31, 2008·Talanta·D González-ArjonaA G González
Oct 31, 2008·Talanta·A M CameánA G González

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Citations

Mar 14, 2007·Journal of Chromatography. a·A Gustavo González
Oct 16, 2014·Journal of the Science of Food and Agriculture·Paulina WiśniewskaJacek Namieśnik
Mar 10, 2015·Journal of Pharmaceutical and Biomedical Analysis·Jelena AcevskaAneta Dimitrovska
Feb 28, 2015·Food Chemistry·Simone Faria SilvaRenata Maria dos Santos Celeghini
Nov 7, 2016·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Paulina WiśniewskaTomasz Dymerski
Oct 4, 2008·Journal of Dairy Science·K A HettingaA C M van Hooijdonk
Dec 1, 2006·Journal of Mass Spectrometry : JMS
Jul 17, 2007·Journal of Agricultural and Food Chemistry·Roni Vicente RecheDouglas Wagner Franco

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