An efficient methodology for modeling to predict wine aroma expression based on quantitative data of volatile compounds: A case study of oak barrel-aged red wines.

Correlating aroma expression with volatile compounds has long been an ambition in researches of flavor chemistry. To propose a reliable methodology to depict wine aroma, 76 oak barrel-aged dry red wines were investigated through the combination of machine learning algorithm and multivariate analysis. Aromatic characteristic was evaluated by quantitative descriptive analysis (QDA), while non- or oak derived volatiles were detected by HS-SPME-GC-MS and targeted SPE-GC-QqQ-MS/MS, respectively. Results showed that variable importance for projection values (VIPs) from partial least-squares regression (PLSR) and mean decrease accuracy (MDA) from random forest were efficient parameters for feature selection. The correlating accuracy of the optimal PLSR model to predict intensities of different aroma characteristics through selected volatile compounds could achieve 0.754 to 0.943, representing potential application to manage wine aroma by chemical assay in winemaking. From the perspective of mathematical modeling in the real wine matrix, the network analysis between aroma characteristics and key volatile compounds indicated that the expression of oak aroma was not only directly contributed by volatiles derived from oak wood, but also influenced by ethyl esters, including ethyl acetate, ethyl butanoate, ethyl hexanoate, ethyl decanoate, and ethyl nonanoate.