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A novel critical control point and chemical marker identification method for the multi-step process control of herbal medicines via NMR spectroscopy and chemometrics

机译：一种新的临界控制点和化学标志物鉴定方法，通过NMR光谱和化学测量测量法测定草药的多步骤过程控制

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Herbal medicines have played a vital role in maintaining the health of the world population in the past thousands of years, and have proved to be an effective therapy. It is important to improve our understanding of the effects of the multi-step processing in herbal medicines on the chemical changes to ensure product quality. A proton nuclear paramagnetic resonance ( ~(1) H NMR)-based evaluation strategy was developed for an efficient process variation exploration and diversified metabolite identification. In this study, 48 process intermediates from 6 commercial batches of the multi-step manufacturing chain of Danshen processing were obtained. Hierarchical classification analysis (HCA) tree based on ~(1) H NMR spectra clustered the samples according to the processing steps, which indicates that ~(1) H NMR has the potential capability for critical control point identification based on its adequate information of the organic compounds. Then, principal component analysis (PCA) and orthogonal partial least squares-discriminant analysis (OPLS-DA) were applied to distinguish the major metabolite differences between the intermediates before and after the critical control point. In this case, the alkali-isolation and acid-dissolution method was recognized as the most critical process in the multi-step chain of Danshen extract manufacturing. Potential metabolites with the larger amplitude of variation and contributing the most to the discrimination were found to be potential quality markers by S -plot, including several previously undetected amino acids. The results in this study are consistent with previous research studies and reference experiments conducted with other analytical tools. Taken together, they prove that ~(1) H NMR with chemometrics is a very effective process quality control tool to provide comprehensive information on the chemical changes during the processing of herbal medicines, and help with the identification of critical control points and potential critical quality markers.
机译：草药在千年维持世界人口的健康方面发挥了至关重要的作用，并且已被证明是有效的治疗方法。重要的是要改善我们对草药在草药对化学变化中的多步处理的影响，以确保产品质量。为有效的过程变异探索和多样化代谢物鉴定开发了质子核心谐振共振（〜（1）H NMR）基于评估策略。在本研究中，获得了来自6种商业批次的Danshen加工的多步制造链的48个过程中间体。基于〜（1）H NMR光谱的分层分类分析（HCA）树根据处理步骤集成了样本，表示〜（1）H NMR基于其适当信息具有关键控制点识别的潜在能力。有机化合物。然后，应用主成分分析（PCA）和正交部分最小二乘判别分析（OPLS-DA）以区分临界控制点前后中间体之间的主要代谢物差异。在这种情况下，碱隔离和酸溶解方法被认为是Danshen提取物制造的多步链中最关键的过程。发现具有较大变化幅度和贡献到歧视的潜在代谢物是SPLOT的潜在质量标志物，包括若干以前未被检测的氨基酸。该研究的结果与先前的研究研究和参考实验一致，与其他分析工具进行。他们携带在一起，他们证明〜（1）H NMR与化学计量学是一个非常有效的工艺质量控制工具，可以在加工草药过程中提供有关化学变化的全面信息，并有助于识别临界控制点和潜在的临界质量标记。

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