基于特征图谱及化学模式识别的当归补血汤质量评价研究

目的：建立当归补血汤超高效液相色谱-串联四极杆飞行时间质谱(UPLC-Q-TOF-MS)的特征图谱，综合评价其质量。方法：采用Waters Acquity UPLC BEH C18柱(100 mm×2.1 mm, 1.7μm),以0.1%甲酸水(A)-乙腈(B)溶液为流动相，梯度洗脱，流速为0.3 mL/min,进样量2μL;使用电离子喷雾源(ESI),负离子模式扫描。并以指纹图谱相似度评价软件结合聚类分析(HCA)、主成分分析(PCA)和偏最小二乘判别分析(PLS-DA)对11批当归补血汤进行评价。结果：通过对照品比对及软件预测，从当归补血汤中鉴别出24种成分。图谱标定出41个共有峰，指认出6个色谱峰，分别为毛蕊异黄酮葡萄糖苷、阿魏酸、芒柄花苷、毛蕊异黄酮、黄芪甲苷、芒柄花素。HCA、PCA和PLS-DA3种方法均将11批样品分为3类，对黄芪统货、选货和精品饮片进行了明显区分，说明当归补血汤的特征图谱与原药材的质量和等级具有强相关性。结论：构建的高分辨质谱的特征图谱结合化学模式识别方法快速高效全面，适用于当归补血汤整体质量的评价，同时也为中药复方质量标准建立与全程质量控制提供了重要支...

Quality Evaluation of Danggui Buxue Decoction Based on Characteristic Spectrum and Chemical Pattern Recognition

To establish the ultra-performance liquid chromatography coupled with quadrupole time-of-flight mass spectrometry(UPLC-Q-TOF-MS) characteristic spectrum of Danggui Buxue decoction，and to evaluate its quality comprehensively.Methods:The analysis was performed on a Waters Acquity UPLC BEH C18 column(100 mm×2.1 mm，1.7 μm) with 0.1% formic acid water(A)-acetonitrile(B) solution for gradient elution.The flow rate was 0.3 mL/min and the injection volume was 2 uL.The mass spectrometry equipped with electrospray ionization(ESI) was used as detector and scanned under negative ion mode.The fingerprint similarity evaluation software combined with hierarchical cluster analysis(HCA)，principal component analysis(PCA) and partial last squares discriminant analysis(PLA-DA) was used to evaluate the characteristics of 11 batches of Danggui Buxue decoction.Results:Twenty-four components were identified from Danggui Buxue decoction by reference materials comparison and software prediction.Forty-one common peaks were calibrated in the characteristic spectrum，and six chromatographic peaks were identified，which were calycosin-7-O-β-D-glucoside，ferulic acid，ononin，calycosin，astragaloside IV and formononetin.HCA，PCA and PLS-DA were used to divide 11 batches of samples into 3 categories，and to distinguish Astragalus membranaceus ungraded goods，selected goods and refined pieces，indicating that the characteristic spectrum of Danggui Buxue decoction had a strong correlation with the quality and grade of the original medicinal materials.Conclusion:The constructed characteristic spectrum of high-resolution mass spectrometry combined with chemical pattern recognition is fast，efficient and comprehensive，which is suitable for the evaluation of the overall quality of Danggui Buxue decoction，and also provides an important support for the establishment of quality standards and quality control of TCM compounds.