Discrimination of raw and vinegar-processed Genkwa Flos using metabolomics coupled with multivariate data analysis A discrimination study with metabolomics coupled with PCA
Discrimination of raw and vinegar-processed Genkwa Flos using metabolomics coupled with multivariate data analysis A discrimination study with metabolomics coupled with PCA
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DOI：
10.1016/j.fitote.2012.12.003
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发表时间：
2013-01-01
期刊：
影响因子：
3.4
通讯作者：
Chen, Xiaohui
中科院分区：
文献类型：
--
作者：
Geng, Lulu;Sun, Haoyang;Chen, Xiaohui
以玄参为模式药材，建立了超高效液相色谱串联质谱(UPLC-MS)与多元统计分析相结合的方法，用于生药和炮制药材的指纹图谱分析和鉴别。分析了一批原始和加工样品，并对t(R)-m/z对、离子强度和样品编码的数据集进行了主成分分析(PCA)。生药和炮制品在计分图上显示出两组明确的分类。进行加载图，筛选出对分化有较大贡献的化学标记。通过与参考化合物的质谱图和保留时间的比较和/或通过将经验分子式和质量片断与文献中发表的已知化合物的经验分子式和质量片断进行匹配来鉴定化学标记物的身份。在此基础上，筛选出袁花碱、苦瓜素、苦参素-5-O-β-D-苦参素、苦参素N、苦参素、3‘-羟基苦参素和芹菜素作为区别生药和炮制品的代表性指标。该方法已成功地用于生药和炮制品的鉴别。此外，预测了传统炮制工艺对该药材的潜在解毒机理，并与代谢谱的变化有关。本研究对探索中药炮制过程中的化学标记，研究炮制过程中的机理，促进中药的质量控制和安全应用具有一定的参考价值。(C)2012爱思唯尔B.V.保留所有权利。
In this paper, a novel approach using UPLC-MS (Ultra performance liquid chromatography tandem mass spectrometry) coupled with multivariate statistic analysis was established for the profiling and discrimination of raw and processed herb using Genkwa Flos as a model herb. A batch of raw and processed samples was analyzed, and the datasets of t(R)-m/z pairs, ion intensities and sample codes were subjected to the principal component analysis (PCA). Raw and processed herb showed a clear classification of the two groups on the score plot. Loading plot was performed, and the chemical markers having great contributions to the differentiation were screened out. The identities of the chemical markers were identified by comparing the mass spectra and retention times with those of reference compounds and/or tentatively assigned by matching empirical molecular formulae and mass fragments with those of the known compounds published in the literatures. Based on the proposed strategy, yuanhuacine, genkwadaphnin, genkwanin-5-O-beta-D-primeveroside, genkwanine N, genkwanin, 3'-hydroxy-genkwanin and apigenin were explored as representative markers in distinguishing the raw from the processed herbs. The method has been successfully applied in the distinguishing raw from processed herbs. Furthermore, the underlying detoxification mechanism of traditional processing procedure on the herb was predicted, and was related to the changes in the metabolic profiling. This research could be valuable to explore the chemical markers, investigate the mechanism underlying the processing procedure, and promote the quality control and safety application of traditional Chinese herbs. (c) 2012 Elsevier B.V. All rights reserved.