中国中药杂志2025，Vol.50Issue(14)：3909-3917,9.DOI:10.19540/j.cnki.cjcmm.20250321.302
基于HS-GC-IMS、HS-SPME-GC-MS和UPLC-Q-Orbitrap-MS结合化学计量学探讨当归酒炙前后化学成分差异
Comparison on chemical components of Angelicae Sinensis Radix before and after wine processing by HS-GC-IMS,HS-SPME-GC-MS,and UPLC-Q-Orbitrap-MS combined with chemometrics
摘要
Abstract
The study investigated the intrinsic changes in material basis of Angelicae Sinensis Radix during wine processing by headspace-gas chromatography-ion mobility spectrometry(HS-GC-IMS),headspace-solid phase microextraction-gas chromatography-mass spectrometry(HS-SPME-GC-MS),and ultra-high performance liquid chromatography-quadrupole-orbitrap mass spectrometry(UPLC-Q-Orbitrap-MS)combined with chemometrics.HS-GC-IMS fingerprints of Angelicae Sinensis Radix before and after wine processing were established to analyze the variation trends of volatile components and characterize volatile small-molecule substances before and after processing.Principal component analysis(PCA)and orthogonal partial least squares-discriminant analysis(OPLS-DA)were employed for differentiation and difference analysis.A total of 89 volatile components in Angelicae Sinensis Radix were identified by HS-GC-IMS,including 14 unsaturated hydrocarbons,16 aldehydes,13 ketones,9 alcohols,16 esters,6 organic acids,and 15 other compounds.HS-SPME-GC-MS detected 118 volatile components,comprising 42 unsaturated hydrocarbons,11 aromatic compounds,30 alcohols,8 alkanes,6 organic acids,4 ketones,7 aldehydes,5 esters,and 5 other volatile compounds.UPLC-Q-Orbitrap-MS identified 76 non-volatile compounds.PCA revealed distinct clusters of raw and wine-processed Angelicae Sinensis Radix samples across the three detection methods.Both PCA and OPLS-DA effectively discriminated between the two groups,and 145 compounds(VIP＞1)were identified as critical markers for evaluating processing quality,including 4-methyl-3-penten-2-one,ethyl 2-methylpentanoate,and 2,4-dimethyl-1,3-dioxolane detected by HS-GC-IMS,angelic acid,β-pinene,and germacrene B detected by HS-SPME-GC-MS,and L-tryptophan,licoricone,and angenomalin detected by UPLC-Q-Orbitrap-MS.In conclusion,the integration of the three detection methods with chemometrics elucidates the differences in the chemical material basis between raw and wine-processed Angelicae Sinensis Radix,providing a scientific foundation for understanding the processing mechanisms and clinical applications of wine-processed Angelicae Sinensis Radix.关键词
当归/酒当归/HS-GC-IMS/HS-SPME-GC-MS/UPLC-Q-Orbitrap-MS/主成分分析Key words
Angelicae Sinensis Radix/wine-processed Angelicae Sinensis Radix/HS-GC-IMS/HS-SPME-GC-MS/UPLC-Q-Orbitrap-MS/principal component analysis引用本文复制引用
孙雪豪,陈家璇,尹佳鑫,韩潇,窦志英,李正,康利平,余河水..基于HS-GC-IMS、HS-SPME-GC-MS和UPLC-Q-Orbitrap-MS结合化学计量学探讨当归酒炙前后化学成分差异[J].中国中药杂志,2025,50(14):3909-3917,9.基金项目
国家重点研发计划项目(2023YFC3504200) （2023YFC3504200）
天津市科技计划项目(22ZYJDSS00100) （22ZYJDSS00100）
