American Chemical Society
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An Innovative Metabolomic Approach for Golden Rum Classification Combining Ultrahigh-Performance Liquid Chromatography–Orbitrap Mass Spectrometry and Chemometric Strategies

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journal contribution
posted on 2019-01-08, 00:00 authored by José Raúl Belmonte-Sánchez, Roberto Romero-González, Francisco Javier Arrebola, José Luis Martínez Vidal, Antonia Garrido Frenich
A comprehensive fingerprinting strategy for golden rum classification considering different categories such as fermentation barrel, raw material, and aging is provided, using a metabolomic fingerprinting approach. A nontarget fingerprinting of 30 different rums using liquid chromatography coupled to high-resolution mass spectrometry (Exactive Orbitrap mass analyzer, LC-HRMS) was applied. Principal component analysis (PCA) was used to assess the overall structure of the data and to identify potential outliers. Different chemometric analyses such as partial least-squares discriminant analysis (PLS-DA) were used. A variable importance in projection (VIP) selection method was applied to identify the most significant markers that allow group separation. Compounds related to aging and fermentation processes such as furfural derivates (e.g., hydroxymethylfurfural) and sugars (e.g., glucose, mannitol) were found as the most discriminant compounds (VIP threshold value >1.5). Suitable separation according to selected categories was achieved, and a classification ability of the models of close to 100% was achieved.