色谱指纹图谱相似度方法的适应性研究

Applicability of Similarity Measures of Chromatographic Fingerprints

目的评价8种相似度方法,研究各相似度方法的适应性,为相似度方法的应用提供指导。方法以土茯苓药材色谱指纹图谱峰面积数据为载体,以峰数弹性、峰比例同态性和峰面积同态性为指标,比较了8种相似度方法,分析多种相似度方法在药材真伪鉴别、同一品种药材的分类评价和中药制剂质量稳定性评价3个中药质量评价层面中的适应性。结果数量相似度仅对小峰增减响应灵敏,可用于药材的品种鉴别;夹角余弦、相关系数和组合相似度仅对峰比例差异响应灵敏,适合药材品种鉴别和原料药峰比例稳定性的初步评价;基于相似系统理论的多种程度相似度对峰比例差异和峰面积差异同时响应,能定量地衡量色谱峰峰面积的差异和对应成分配比的稳定性,适合中药制剂质量稳定性的精细评价。结论数量相似度可用于中药材品种的初步鉴别,共有峰夹角余弦和相关系数相似度适合药材的品种鉴别,所有峰夹角余弦和组合相似度适合原料药峰比例稳定性的初步评价,基于相似系统理论的多种程度相似度适用于中药制剂质量稳定性的精细评价。

Objective Comparation of eight similarity measures was studied to provide some advice for applicability of these similarity measures.Methods Eight similarity measures were evaluated according to three indexes（elasticity of peak number,homostasis of proportion among peaks and homostasis of peak area） based on peaks area data of chromatographic fingerprints of Smilax glabra Roxb..The applicability of similarity measures to the variety identification of Chinese crude drug and the quality stability evaluation of the intermediate and the product during manufacture of TCM were analyzed.Results The numerical similarity（i.e.Tanimoto,Peak overlap ratio） could only respond to increase or decrease of peak number,and could be used for species identification of Chinese herbal medicines.The similarity based on similarity calculation（i.e.cosine of the angle,correction coefficient and combination similarity） could only respond to the fluctuation of peak ratio,and be applicable for species identification of Chinese herbal medicines and stability evaluation of peak ratio of Chinese crude drug.Several extent similarity based on Similarity System Theory could respond to the variation of peak ratio and peak area,and quantitatively measure the difference of peak area and the stability of corresponding ingredients,which could be applicable for fine evaluation of the quality stability of Chinese drugs preparation.Conclusion The numerical similarity could be used for preliminary identification of Chinese herbal medicines.Cosine of the angle and correction coefficient calculating common peaks area were applicable for the variety identification of Chinese crude drug,and cosine of the angle calculating all peaks area and combination similarity were applied to the quality stability evaluation of the crude drug.Extent similarity based on Similarity System Theory was applicable for fine evaluation of the quality stability of Chinese drugs preparation.