响应面法优化及分子对接用于庐山云雾茶香气分析

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中图分类号：S571.1；S421 文献标志码：A文章编号：1000-369X（2026）02-331-12

Abstract：To elucidate the aroma profileofLushan Yunwu Tea，aBox-Behnken experimental design combined with response surface methodology was applied to optimize the headspace solid-phase microextraction （HS-SPME） conditions， followed by gas chromatography-masspectrometry （GC-MS） analysis. Additionally，olfactory receptors corresponding to the odorants were inferred from molecular structural features.Ligand-binding sites were predicted usingmachine-learning methods，and semi-flexible molecular docking was finally conducted for the odorant-olfactory receptor complexes.The results indicate that the optimal extraction conditions obtained by response surface optimization were as follows： sample weight 1.03g ，extraction time 43min ，and extraction temperature 73∘C ，withavalidation errorof 4.13% .Atotal of 87volatile compounds belonging to ten chemical classes，including alcohols，aldehydesand ketones，were identified in Lushan Yunwu Tea.The key odorants with odor activity values （OAVs）⩾1 were linalool， β. -cyclocitral，geraniol， a -copaene， a -ionone and trans ⋅β -ionone. Molecular docking reveals that all odorant-receptor pairs exhibited binding energies ⩽- 4.0kcal⋅mol-1 .This study not onlyoptimized the analytical method for profiling tea aroma，but also innovatively employed molecular docking to validate the key aroma-active constituents. The findings provided a foundation for elucidating the formation mechanisms of Lushan Yunwu Teaaroma and offered references for its processing optimization and quality assessment.

Keywords： responsesurface methodology，headspace solid-phase microextraction，molecular docking，Lushan Yunwu Tea

庐山云雾茶作为中国传统历史名茶之一，以“味醇、色秀、香馨、液清”而久负盛名[1]。（剩余14788字）