E. Boffo, L. A. Tavares, M. M. C. Ferreira,  A. G. Ferreira, "Classification of Brazilian vinegars according to their ¹H NMR spectra by pattern recognition analysis", LWT-Food Sci. Technol., 42(9), 1455-1460 (Nov 2009).
[Article]
 

Abstract.
This work describes using ¹H NMR data and pattern recognition analysis to classify vinegars. Vinegar authenticity is linked to raw ingredient source and manufacturing conditions. Application of PCA and HCA methods resulted in the natural clustering of the samples according to the raw material used. Wine vinegars were characterized by a high concentration of ethyl acetate, glycerol, methanol and tartaric acid, while glycerol and ethyl acetate signals were not visible in alcohol/agrin vinegars. Apple vinegars showed to be richer in alanine. The KNN, SIMCA and PLS-DA methods were used to build predictive models for classification of vinegar type wine, apple and alcohol/agrin (27 samples – 22 as training set). The models were tested using an independent set (5 samples), no samples were wrongly classified. Validated models were used to predict the class of 21 commercial samples, which, as expected, were correctly classified. Eight commercial vinegars (honey, orange, pineapple and rice) were discriminated from these samples using PCA method. Honey vinegars did not present ethanol signals and pineapple vinegars presented the largest amount of tartaric acid. Rice and orange vinegars are richer in lactic acid and did not present the methanol signal. Alanine signals were not visible in orange vinegars.

Keywords.
Vinegar; 1H NMR; SIMCA; KNN; PLS-DA.

Keywords Plus.
NUCLEAR-MAGNETIC-RESONANCE; DISCRIMINANT-ANALYSIS; NEURAL-NETWORKS; ORANGE JUICE; ACETIC-ACID; NMR; IDENTIFICATION; CHEMOMETRICS; SPECTROSCOPY; WINES.