Chemical profile of rums as a function of their origin. The use of chemometric techniques for their identification.

To identify chemical descriptors to distinguish Cuban from non-Cuban rums, analyses of 44 samples of rum from 15 different countries are described. To provide the chemical descriptors, analyses of the the mineral fraction, phenolic compounds, caramel, alcohols, acetic acid, ethyl acetate, ketones, and aldehydes were carried out. The analytical data were treated through the following chemometric methods: principal component analysis (PCA), partial least square-discriminate analysis (PLS-DA), and linear discriminate analysis (LDA). These analyses indicated 23 analytes as relevant chemical descriptors for the separation of rums into two distinct groups. The possibility of clustering the rum samples investigated through PCA analysis led to an accumulative percentage of 70.4% in the first three principal components, and isoamyl alcohol, n-propyl alcohol, copper, iron, 2-furfuraldehyde (furfuraldehyde), phenylmethanal (benzaldehyde), epicatechin, and vanillin were used as chemical descriptors. By applying the PLS-DA technique to the whole set of analytical data, the following analytes have been selected as descriptors: acetone, sec-butyl alcohol, isobutyl alcohol, ethyl acetate, methanol, isoamyl alcohol, magnesium, sodium, lead, iron, manganese, copper, zinc, 4-hydroxy-3,5-dimethoxybenzaldehyde (syringaldehyde), methaldehyde (formaldehyde), 5-hydroxymethyl-2-furfuraldehyde (5-HMF), acetaldehyde, 2-furfuraldehyde, 2-butenal (crotonaldehyde), n-pentanal (valeraldehyde), iso-pentanal (isovaleraldehyde), benzaldehyde, 2,3-butanodione monoxime, acetylacetone, epicatechin, and vanillin. By applying the LDA technique, a model was developed, and the following analytes were selected as descriptors: ethyl acetate, sec-butyl alcohol, n-propyl alcohol, n-butyl alcohol, isoamyl alcohol, isobutyl alcohol, caramel, catechin, vanillin, epicatechin, manganese, acetaldehyde, 4-hydroxy-3-methoxybenzoic acid, 2-butenal, 4-hydroxy-3,5-dimethoxybenzoic acid, cyclopentanone, acetone, lead, zinc, calcium, barium, strontium, and sodium. This model allowed the discrimination of Cuban rums from the others with 88.2% accuracy.

Influence of type of distillation apparatus on chemical profiles of brazilian cachaças.

Brazilian cachaças (115 samples; 73 samples derived from distillation in copper pot stills, 42 samples derived from distillation in stainless steel columns), collected directly at the producers, were analyzed for the contents of 34 constituents by chromatography, inductively coupled plasma optical emission spectrometry, and atomic absorption spectrometry. The analytical data were subjected to principal component analysis (PCA) and linear discriminant analysis (LDA). The PCA treatment led to discrimination of the two groups of cachaças, explaining 65.0% of the database variance. Using LDA and ethanal, ethyl carbamate, dimethyl sulfide, isobutyl alcohol, n-propanal, copper, ethyl acetate, and phenylmethanal as chemical descriptors, a model was developed that presented 95.1% accuracy in predicting the type of distillation apparatus.