Effects of Short-Chain Peptides on the Flavor Profile of Baijiu by the Density Functional Theory: Peptidomics, Sensomics, Flavor Reconstitution, and Sensory Evaluation

The effect of peptides on the flavor profile of Baijiu is unclear as a result of their trace concentrations in the complex matrix, and therefore, the study involving the interaction mechanism between peptides and flavor compounds is limited. In this study, short-chain peptides (amino acid number between 2 and 4, SCPs) associated with the Feng-flavor Baijiu (FFB) were comprehensively analyzed by a dedicated workflow using ultra-high-performance liquid chromatography Q Orbitrap high-resolution mass spectrometry, flavor reconstitution experiments, sensory analysis, and density functional theory (DFT) analysis. The concentrations of 96 SCPs intimately related with six different grades of honey aroma intensity in FFB were quantified (0.12–155.01 μg L–1) after multivariable analysis, Spearman's correlation analysis (ρ ≥ 0.7), and confirmation with synthetic standards, and 32 dominant odorants with an odor activity value of ≥1 in FFB with the highest intensity of honey aroma were quantified by gas chromatography–mass spectrometry and gas chromatography–flame ionization detection analyses. The results of flavor reconstitution experiments and sensory analysis indicated that the SCPs can obviously influence the honey aroma with amplifying the fruity, sweet, and flora flavor odor characters (p < 0.05) while significantly reducing the acidic character (p < 0.001), which could be attributed to the most stable complex structure between SCPs and odor-active compounds calculated by DFT being butanoic acid, followed by β-damascenone, 3-methylbutanal, and ethyl hexanoate, and the multiple sites as a hydrogen bond donor or acceptor in SCPs can form a stable ternary structure with water and ethanol inside the peptide chain or carboxyl terminal of SCPs, consequently improving the stability of the Baijiu system. The results highlighted the important role of SCPs on the volatiles in Baijiu and laid the foundation for further facilitating the sensory quality of Baijiu products.