Characterization of flavor profiles and key discriminant compounds in citrus essential oils via metabolomics combined with sensory analysis.

Abstract

Citrus essential oils (EOs) are widely valued for their distinctive flavor and versatile functional properties. Existing single analytical approaches carry inherent limitations. Chromatographic techniques can profile metabolite compositions but fail to link chemical profiles to sensory perception, whereas sensory analysis alone cannot reveal the molecular basis underlying flavor variations. This study established an integrated strategy combining HS-SPME-GC-MS, UHPLC-MS/MS, electronic sensing, multivariate analysis and molecular docking to explore flavor differences across three citrus EOs. Overall, 49 volatile organic compounds were identified, and 1459 non-volatile metabolites were tentatively annotated. Thirteen key aroma-active compounds were screened out based on OAVs, and molecular docking suggested that they may bind to olfactory receptors through hydrogen bonds and hydrophobic interactions. Meanwhile, Pearson correlation confirmed close associations between metabolites and sensory responses. This work provides comprehensive chemical and sensory characterization for citrus EOs.