目的 分析六神曲Massa Medicata Fermentata炮制前后（炒、焦）的挥发性有机物特征及其变化规律。方法 采用顶空-气相色谱-离子迁移质谱（headspace-gas chromatography-ion migration mass spectrometry，HS-GC-IMS）测定六神曲生品、炒品和焦品的挥发性有机物，构建HS-GC-IMS指纹图谱，采用VOCal软件对检测到的成分进行定性和定量分析，运用主成分分析（principal component analysis，PCA）、偏最小二乘-判别分析（partial least squares-discriminant analysis，PLS-DA）、t检验等对样品进行差异性分析。结果 基于HS-GC-IMS技术从六神曲生品、炒品和焦品中共获得了80种挥发性有机物，定性鉴别出60种；构建了六神曲生品、炒品和焦品的HS-GC-IMS指纹图谱，通过PCA、PLS-DA、t检验等分析方法可将三者进行区分，己醛-D（hexanal-D）、乙醇（ethanol）2种物质可作为六神曲生品的特征性成分；丁醛（butanal）、2-甲基-2-丙烯（2-methyl-2-propenal）、化合物8可作为六神曲炒品的特征性成分；糠醛-D（furfural-D）、2-丁酮（2-butanone）、5-甲基糠醛（5-methylfurfural）、丙酮（acetone）、2-乙酰呋喃-D（2-acetylfuran-D）、化合物20共6种物质可作为六神曲焦品的特征性成分。结论 HS-GC-IMS指纹图谱可用于识别与评价六神曲生品、炒品和焦品挥发性有机物的种类和差异，为六神曲饮片的质量控制及临床应用提供参考。

Objective To analyze the characteristics and change rules of volatile organic compounds (fried or burnt) of Liushenqu (六神曲, Massa Medicata Fermentata, MMF) before and after processing. Methods Headspace-gas chromatography-ion migration mass spectrometry (HS-GC-IMS) was used to determine the volatile organic compounds in the raw, fried and charred products of MMF, and HS-GC-IMS fingerprint was constructed. VOCal software was used to conduct qualitative and quantitative analysis of the detected components. Principal component analysis (PCA) and partial least squares-discriminant analysis (PLS-DA) were used to analyze the differences of the samples. Results Based on HS-GC-IMS technology, 80 kinds of volatile organic compounds were obtained from raw, fried and burnt products of MMF, and 60 kinds were identified qualitatively; HS-GC-IMS fingerprints of raw MMF, fried and charred products were constructed. The three products can be distinguished by PCA, PLS-DA and t-test analysis methods. Hexanal-D and ethanol can be used as the characteristic components of raw MMF; Butanal, 2-methyl-2-propenal and compound 8 can be used as the characteristic components of the fried products of MMF; Six substances, including furfural-D, 2-butanone, 5-methylfurfural, acetone, 2-acetylfuran-D and compound 20 , can be used as the characteristic components of the charred products of MMF. Conclusion HS-GC-IMS fingerprint can be used to identify and evaluate the types and differences of volatile organic compounds in raw, fried and charred products of MMF, and provide reference for quality control and clinical application of product decoction pieces.

R283.6

山东省科技型中小企业创新能力提升工程（2022TSGC1057）；济南市科技型中小企业创新能力提升工程（2022TSGC1057）；山东省中医药科技项目重点项目（2021Z048）；山东省自然科学基金重点项目（ZR2020KH017）