Cheng Yiyu, Chen Minjun, Tong Weida
College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310027, China.
J Chem Inf Comput Sci. 2003 May-Jun;43(3):1068-76. doi: 10.1021/ci034034c.
The present study was focused on developing the chemometric methods for analysis of the chromatographic fingerprint to control the quality of botanical drugs, which has gained attention in Asia and other countries. We developed a novel approach to generate a set of fingerprint features, called Fisher components (FCs) that were extracted from the chromatographic fingerprint. The method greatly reduces the dimensionality of the fingerprint vector, and the resulting FCs still retain most discriminatory information of the original fingerprint. Choosing an example of relevance to contemporary botanical drugs, we applied the FCs to a set of Shenmai injection samples. We successfully identified the manufacturers of the samples using two classifiers, linear discriminant analysis (LDA) and k-Nearest Neighbor (k-NN) based on the FCs. We also applied a similarity assessment together with the visual analysis using the FCs to exam the products from different manufacturers. We found that the lot-to-lot consistency of products can be accurately determined using the FCs. Finally, we demonstrated that the application of chemometric methods for chromatographic fingerprinting offers reliability to detect suspected fraud samples. In summary, we demonstrated that the presented approaches could be useful to determine the identity, consistency, and authenticity of Shenmai injection through chromatographic fingerprinting. The methods are equally applicable to other botanical drugs.
本研究聚焦于开发化学计量学方法以分析色谱指纹图谱，从而控制植物药质量，这一方法在亚洲及其他国家已受到关注。我们开发了一种新颖的方法来生成一组指纹特征，称为Fisher分量（FCs），它是从色谱指纹图谱中提取出来的。该方法极大地降低了指纹向量的维度，而所得的FCs仍保留了原始指纹的大部分鉴别信息。以一种与当代植物药相关的实例为例，我们将FCs应用于一组参麦注射液样品。基于FCs，我们使用线性判别分析（LDA）和k近邻（k-NN）这两种分类器成功识别了样品的制造商。我们还将相似性评估与使用FCs的视觉分析相结合，以检验来自不同制造商的产品。我们发现使用FCs能够准确确定产品的批次间一致性。最后，我们证明了化学计量学方法在色谱指纹图谱中的应用为检测可疑的欺诈样品提供了可靠性。总之，我们证明了所提出的方法对于通过色谱指纹图谱确定参麦注射液的身份、一致性和真实性可能是有用的。这些方法同样适用于其他植物药。
