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Effects of Short-Chain Peptides on the Flavor Profile of Baijiu by the Density Functional Theory: Peptidomics, Sensomics, Flavor Reconstitution, and Sensory Evaluation
Journal of Agricultural and Food Chemistry ( IF 5.7 ) Pub Date : 2022-07-22 , DOI: 10.1021/acs.jafc.2c02549 Wei Jia 1, 2 , An Du 1 , Zibian Fan 1 , Yongbo Wang 1 , Lin Shi 1
Journal of Agricultural and Food Chemistry ( IF 5.7 ) Pub Date : 2022-07-22 , DOI: 10.1021/acs.jafc.2c02549 Wei Jia 1, 2 , An Du 1 , Zibian Fan 1 , Yongbo Wang 1 , Lin Shi 1
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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.
中文翻译：
基于密度泛函理论的短链肽对白酒风味特征的影响：肽组学、感官学、风味重构和感官评价
由于肽在复杂基质中的微量浓度，肽对白酒风味特征的影响尚不清楚，因此，涉及肽与风味化合物相互作用机制的研究有限。在这项研究中，使用超高效液相色谱 Q Orbitrap 高分辨率质量数通过专用工作流程对与凤风味白酒 (FFB) 相关的短链肽（氨基酸数在 2 和 4 之间，SCPs）进行了综合分析。光谱法、风味重构实验、感官分析和密度泛函理论 (DFT) 分析。量化了FFB中与六种不同等级蜂蜜香气强度密切相关的96种SCP的浓度（0.12-155.01 μg L -1) 经多变量分析、Spearman 相关分析 (ρ ≥ 0.7) 和合成标准确认，采用气相色谱-质谱法对蜂蜜香气强度最高的 FFB 中气味活性值≥1 的 32 种主要气味剂进行了定量分析。气相色谱-火焰电离检测分析。风味重构实验和感官分析结果表明，SCPs可以显着影响蜂蜜香气，增强果香、甜味和植物风味气味特征（p < 0.05），同时显着降低酸性特征（p< 0.001)，这可归因于通过 DFT 计算的 SCP 与气味活性化合物之间最稳定的复杂结构是丁酸，其次是 β-大马士酮、3-甲基丁醛和己酸乙酯，并且多个位点为氢键SCPs中的供体或受体可以在SCPs的肽链或羧基末端与水和乙醇形成稳定的三元结构，从而提高白酒体系的稳定性。研究结果凸显了SCPs对白酒挥发物的重要作用，为进一步提升白酒产品的感官品质奠定了基础。
更新日期：2022-07-22
中文翻译：
基于密度泛函理论的短链肽对白酒风味特征的影响：肽组学、感官学、风味重构和感官评价
由于肽在复杂基质中的微量浓度，肽对白酒风味特征的影响尚不清楚，因此，涉及肽与风味化合物相互作用机制的研究有限。在这项研究中，使用超高效液相色谱 Q Orbitrap 高分辨率质量数通过专用工作流程对与凤风味白酒 (FFB) 相关的短链肽（氨基酸数在 2 和 4 之间，SCPs）进行了综合分析。光谱法、风味重构实验、感官分析和密度泛函理论 (DFT) 分析。量化了FFB中与六种不同等级蜂蜜香气强度密切相关的96种SCP的浓度（0.12-155.01 μg L -1) 经多变量分析、Spearman 相关分析 (ρ ≥ 0.7) 和合成标准确认，采用气相色谱-质谱法对蜂蜜香气强度最高的 FFB 中气味活性值≥1 的 32 种主要气味剂进行了定量分析。气相色谱-火焰电离检测分析。风味重构实验和感官分析结果表明，SCPs可以显着影响蜂蜜香气，增强果香、甜味和植物风味气味特征（p < 0.05），同时显着降低酸性特征（p< 0.001)，这可归因于通过 DFT 计算的 SCP 与气味活性化合物之间最稳定的复杂结构是丁酸，其次是 β-大马士酮、3-甲基丁醛和己酸乙酯，并且多个位点为氢键SCPs中的供体或受体可以在SCPs的肽链或羧基末端与水和乙醇形成稳定的三元结构，从而提高白酒体系的稳定性。研究结果凸显了SCPs对白酒挥发物的重要作用，为进一步提升白酒产品的感官品质奠定了基础。
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