Xu Cheng-Jian, Liang Yi-Zeng, Chau Foo-Tim, Heyden Yvan Vander
Department of Analytical Chemistry and Pharmaceutical Technology, VICIM Partner, Vrije Universiteit Brussel-VUB, Laarbeeklaan 103, B-1090, Brussels, Belgium.
J Chromatogr A. 2006 Nov 17;1134(1-2):253-9. doi: 10.1016/j.chroma.2006.08.060. Epub 2006 Sep 7.
Pretreatments of chromatographic fingerprints are important for quality control of herbal medicines and they include data correction and data transformation. The data correction can reduce the variations of experimental procedures, and data transformation can put different weights on the different parts of the fingerprints. In this paper, a new target peak alignment (TPA) procedure has been proposed to correct the retention time shifts, multiplicative scattering correction (MSC) has been introduced for response correction. Then the similarity of the fingerprints with mean and median fingerprints is used to evaluate the quality of herbal medicines (HMs). Furthermore, different data transformation methods with kernel principal component analysis (PCA) have been applied to the data and their effects were discussed. The proposed approaches have been demonstrated by the essential oils data set of a herbal medicine, named Houttuynia cordata (HC), containing samples from different geographic origins. The experimental results indicate that the proposed approaches may be helpful in the quality control of herbal medicines by fingerprints.
色谱指纹图谱的预处理对于中药质量控制至关重要，包括数据校正和数据变换。数据校正可减少实验过程的变化，数据变换能对指纹图谱的不同部分赋予不同权重。本文提出了一种新的目标峰对齐（TPA）程序来校正保留时间偏移，引入了多元散射校正（MSC）进行响应校正。然后，利用指纹图谱与均值和中位数指纹图谱的相似度来评估中药的质量。此外，将不同的数据变换方法与核主成分分析（PCA）应用于数据，并讨论了其效果。通过一种名为鱼腥草（HC）的中药精油数据集对所提出的方法进行了验证，该数据集包含来自不同地理来源的样本。实验结果表明，所提出的方法可能有助于通过指纹图谱对中药进行质量控制。
