Elucidating flavor generation and retention in Chinese date rice wine: An approach combining fermentation dynamics with multi-scale molecular interaction analysis

Abstract

This study utilized HS-SPME-GC-MS and non-targeted metabolomics to dynamically monitor the flavor generation and metabolic evolution of four novel Chinese date rice wines, produced with handmade (M) and mechanized (Q) starters, over 40 days of fermentation. A total of 109 volatile organic compounds (VOCs) and 157 metabolites were identified. KEGG pathway analysis revealed that M-starters were enriched in amino acid metabolism, significantly promoting the generation of key flavors like esters (e.g., ethyl heptanoate, Ha), whereas Q-starters focused on carbohydrate metabolism. To investigate the flavor retention mechanisms of the different final products, this study further evaluated the global interaction between their VOC profiles and three carrier proteins (HSA, β-Lg, BLF). GC-MS fingerprinting adsorption assays confirmed that HSA exhibited the strongest overall VOCs adsorption capacity (HSA > β-Lg > BLF). Molecular docking revealed that the key aroma, Ha, binds preferentially to HSA via van der Waals forces and hydrophobic interactions (-24.70 kcal·mol^− 1), providing a molecular basis for HSA’s superior retention performance. This study first connects fermentation process (flavor generation) with molecular interaction (flavor retention), offering a theoretical basis for flavor stabilization in rice wine.