Identification and Validation of Sensory-Active Compounds from Data-Driven Research: A Flavoromics Approach.

In this study, highly predictive LC-MS features (retention time_ m/ z) derived from untargeted chemical fingerprinting-multivariate analysis (MVA) previously used to model flavor changes in citrus fruits related to aging (freshness) were further isolated and analyzed for sensory impact, followed by structural elucidation. The top 10 statistical features from two MVA approaches, partial least-squares data analysis (PLS-DA) and Random Forrest (RF), were purified to approximately 70% via multidimensional liquid chromatography-mass-directed fractionation to screen for sensory activity. When added to a 'fresh' orange flavor model system, 50-60% of the isolates were reported to cause a sensory change. From the subset of the actives identified, two compounds were selected, on the basis of statistical relevance, that were further purified to >97% for identification (MS, NMR) and for sensory descriptive analysis (DA). The compounds were identified as nomilin glucoside and a novel ionone glucoside. DA evaluation in the recombination orange model indicated both compounds statistically suppressed the perceived intensity of the "orange character" attribute, whereas the novel ionone glycoside also decreased the intensity of the floral character while increasing the green bean attribute intensity.