title: Chemical profile of rums as a function of their origin. The use of chemometric techniques for their identification.
abstract: 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.
authors.affiliation: Departamento de Química e Física Molecular, IQSC, Universidade de São Paulo, Avenida Trabalhador São Carlense 400, CP 780, CEP 13560-970, São Carlos, SP, Brazil.
authors.forename: Olívia Moreira
authors.initials: OM
authors.lastname: Sampaio
authors.forename: Roni Vicente
authors.initials: RV
authors.lastname: Reche
authors.forename: Douglas Wagner
authors.initials: DW
authors.lastname: Franco
mesh_terms: D000434:Alcoholic Beverages / Q000032:analysis*; D000438:Alcohols / Q000032:analysis; D003462:Cuba; D016002:Discriminant Analysis; D004952:Esters / Q000032:analysis*; D008670:Metals / Q000032:analysis*; D015999:Multivariate Analysis; D025341:Principal Component Analysis / Q000379:methods*; D012680:Sensitivity and Specificity
chemical_list: D000438:Alcohols; D004952:Esters; D008670:Metals