Characterization of the flavor profile of Huangjiu brewed with Polygonatum sibiricum and Broomcorn millet using HS-SPME-GC × GC-TOF-MS, GC-IMS, intelligent sensory and molecular docking approaches

This study characterized the flavor profile of Huangjiu brewed with Polygonatum sibiricum and Broomcorn millet (HJMHJ) using headspace solid phase microextraction-comprehensive two-dimensional gas chromatography-time-of-flight mass spectrometry (HS-SPME-GC × GC-TOF-MS), gas chromatography-ion mobility spectrometry (GC-IMS) and intelligent sensory technologies. The results identified six volatile compounds (isobutyric acid, dibutyl phthalate, α-terpineol, β-damascenone, 2-pentyl-furan and γ-nonalactone) as the key aroma compounds. Metabolic network analysis revealed that glycolysis plays a crucial role in Huangjiu metabolism. Ultra-fast gas-phase electronic nose (UF-GC-E-nose) demonstrated a strong association between HJMHJ and acetoin, while electronic-tongue (E-tongue) indicated that HJMHJ exhibited the highest response to freshness, the lowest to sweetness and an intermediate to bitterness. Molecular docking showed that OR1A1 exhibits the strongest binding energy (−8.1 kcal/mol) to β-damascenone through hydrogen bonding and hydrophobic interactions. This study provides theoretical support for the incorporation of herbs into Huangjiu production.