Differentiation of Rums Produced from Sugar Cane Juice (Rhum Agricole) from Rums Manufactured from Sugar Cane Molasses by a Metabolomics Approach

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 (GC×GC-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 th...