目的 通过超高效液相色谱-四级杆-飞行时间质谱技术（UPLC-Q-TOF-MS/MS）指认不同工艺制备温胆汤的化学成分，同时结合化学模式识别分析，明确古今不同制备工艺对于温胆汤成分体系的影响，确定不同工艺制备汤剂中的差异性成分，为温胆汤古今转化质量控制提供依据。方法 UPLC采用Hyperall GOLD-C₁₈色谱柱（100 mm×2.1 mm，3 μm），流动相乙腈-0.1%甲酸水溶液，梯度洗脱，柱温30 ℃；体积流量0.5 mL/min；质谱采用电喷雾离子源正、负离子检测模式收集样品数据，扫描范围m/z 50～1 500。通过分析质谱数据，利用碎片裂解模式，并将结果与现有数据库、相关文献资料以及标准对照品进行对照，对检测出的成分进行全面的指认；通过偏最小二乘法-判别分析（partial least squares-discriminant analysis，PLS-DA）和正交偏最小二乘法-判别分析（orthogonal partial least squares-discriminant analysis，OPLS-DA）对比分析不同工艺温胆汤成分差异。结果 在正、负离子模式下，从温胆汤中共鉴定和指认出121种成分，包括23种有机酸类成分、69种黄酮类成分、4种氨基酸类成分、5种香豆素类成分、6种三萜皂苷类成分和14种其他成分。以PLS-DA、OPLS-DA等化学模式识别分析不同工艺间的相对含量显著性差异成分，共鉴定出古代煎煮工艺（ancient decoction process，ADP）与现代煎煮工艺（modern decoction process，MDP）之间的13种差异性成分（包括蔗糖、水杨酰葡萄糖醛酸、苯甲酸、芸香柚皮苷、橙皮苷、新香叶木苷、新橙皮苷、甘草素、金柑苷、枸橘苷、柚皮素、橙皮素、6-姜辣素），以及MDP与现代醇沉工艺（modern alcohol precipitation process，MAPP）之间的8种差异性成分（柠檬酸、蔗糖、戊酮酸、葡萄糖酸、奎宁酸、黏液酸、水杨酰葡萄糖醛酸和新橙皮苷）。结论 建立了温胆汤化学成分定性分析的方法，筛选出了不同工艺间差异性成分，为温胆汤古今工艺转换相关质量控制及药效物质基础研究提供依据。

Objective The chemical constituents in Wendan Decoction (WD, 温胆汤) were identified by ultra-high performance liquid chromatography-quadrupole-time-of-flight mass spectrometry (UPLC-Q-TOF-MS/MS), and combined with chemical pattern recognition, aiming to clarify the effects of different preparation processes on the compositional system of WD, to determine the differentiated components in WD between the processes, and to provide a basis for the quality control of the ancient and modern transformation of WD. Methods The liquid phase was performed on a Hyperall Gold-C₁₈ column (100 mm×2.1 mm, 1.8 μm), the mobile phase was acetonitrile-0.1% aqueous formic acid, gradient elution, the column temperature was 30 ℃, flow rate was 0.5 mL/min. Mass spectrometry uses electrospray ionization in both positive and negative ion detection modes to collect sample data, and the scanning range was m/z 50—1 500. By analyzing mass spectrometry data, utilizing fragmentation cleavage patterns, and cross-referencing the results with existing databases, relevant literature, and standard controls, a comprehensive identification of the detected components was performed. Differences in the quality of different processes of WD were analyzed by principal component analysis (PCA) and orthogonal partial least squares-discriminant analysis (OPLS-DA) comparisons. Results A total of 121 components, including 23 organic acids, 69 flavonoids, four amino acids, five coumarins, six triterpenoid saponins, and 14 other components, were identified in WD in the positive and negative ion mode. The differential components were filtered by chemical pattern recognition, like PLS-DA and OPLS-DA. Thirteen ingredients (hesperidin, neohesperidin, liquiritigenin, naringenin, hesperetin, 6-gingerol, etc.) were identified as the differential components between ancient decoction process (ADP) and modern decoction process (MDP), and eight compounds (neohesperidin and some organic acids) were determined as the differential components between MDP and modern alcohol precipitation process (MAPP). Conclusion A method for the qualitative analysis of the chemical constituents of WD was established and the differential constituents among different processes were screened out, which provided the basis for the quality control study related to the conversion of the ancient and modern processes of WD and the study of the material basis of the medicinal effect.

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国家中医药管理局中药标准化项目（ZYBZH-C-JS-30）;江苏省研究生科研与实践创新计划项目（KYCX19-1265）;江苏省研究生科研与实践创新计划项目（KYCX19-1313）;江苏省高等学校自然科学研究项目（19KJB360004）;江苏省自然科学基金项目（BK20190800）