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J Agric Food Chem

Title:		Differentiation of Rums Produced from Sugar Cane Juice (Rhum Agricole) from Rums Manufactured from Sugar Cane Molasses by a Metabolomics Approach
Author(s):		Franitza L; Nicolotti L; Granvogl M; Schieberle P;
Address:		"Department fur Chemie, Lehrstuhl fur Lebensmittelchemie , Technische Universitat Munchen , Lise-Meitner-Strasse 34 , D-85354 Freising , Germany. Deutsche Forschungsanstalt fur Lebensmittelchemie Lise-Meitner-Strasse 34 , D-85354 Freising , Germany"
Journal Title:		J Agric Food Chem
Year:		2018
Volume:		20180306
Issue:		11
Page Number:		3038 - 3045
DOI:		10.1021/acs.jafc.8b00180
ISSN/ISBN:		1520-5118 (Electronic) 0021-8561 (Linking)
Abstract:		"A large set of volatiles (a metabolome) was isolated by SAFE distillation from 25 high priced rums prepared from sugar cane juice (SCJ) and 26 high priced rums manufactured from sugar cane molasses (SCM). The volatile fractions were first analyzed by comprehensive two-dimensional gas chromatography time-of-flight mass spectrometry (GCxGC-TOF-MS), and the 'comprehensive template matching fingerprinting' was used to extract the entire features present in the respective set of volatile compounds. After raw data pretreatment, chemometrics was used to locate marker compounds. Following, a sparse-partial-least-squares discriminant analysis ( sPLS-DA) and a partial-least-squares discriminant analysis (PLS-DA) were applied to a training data set for creating a model. The model was validated using leave-one-out cross validation and tested over an independent data set to evaluate its predictive power. The characteristic fingerprint resulted in a 100% correct classification of sugar cane juice rums, thus achieving the first aim of locating markers for these higher quality rums. Then, past-processing identification within the discriminant features was done to characterize 12 significant marker compounds as 1-decanol, gamma-dodecalactone, ethyl 3-methylbutanoate, ethyl nonanoate, 3-furancarboxaldehyde, 1-hexanol, beta-ionone, 2- and 3-methylbutanol, methyl decanoate, 3-octanol, and 2-undecanone. Quantitation of eight selected markers by stable isotope dilution assays confirmed higher concentrations in SCJ compared to SCM and served as the final proof to differentiate both types of spirits"
Keywords:		Alcoholic Beverages/*analysis Discriminant Analysis Fruit and Vegetable Juices/analysis Gas Chromatography-Mass Spectrometry/methods Metabolomics/methods Molasses/*analysis Saccharum/*chemistry Volatile Organic Compounds/chemistry GCxGC-TOF-MS classificat;
Notes:		"MedlineFranitza, Laura Nicolotti, Luca Granvogl, Michael Schieberle, Peter eng 2018/02/20 J Agric Food Chem. 2018 Mar 21; 66(11):3038-3045. doi: 10.1021/acs.jafc.8b00180. Epub 2018 Mar 6"