基于相似系统理论色谱指纹图谱相似度算法的研究  

Study on similarity algorithms of chromatographic fingerprints based on similarity system theory

作　　者：詹雪艳[1] 史新元[1] 袁瑞娟[1] 乔延江[1] 

机构地区：[1]北京中医药大学中药学院,北京100102

出　　处：《计算机与应用化学》2013年第9期1033-1037,共5页Computers and Applied Chemistry

基　　金："重大新药创制"国家科技重大专项(2010ZX09502-002);北京中医药大学中药信息工程创新团队(2011-CXTD-11)

摘　　要：将基于相似系统理论的改良程度相似度和新改良程度相似度的计算式统一为新程度相似度q,利用模拟样本和9批乳块消片色谱指纹图谱共有峰峰面积数据研究新程度相似度q随参数k的变化趋势。结果表明,当1<k<6时,1-q趋近样本共有峰平均差异与共有峰差异的标准差之和,两者的相关系数均大于0.75,相关性良好,样本的新程度相似度q与该样本多个色谱峰峰面积的平均差异和色谱峰差异的离散程度同时相关,能区分与参照样本总差异相同但差异离散程度不同的色谱指纹图谱。在共有峰峰面积差异不超过100%的情况下,新程度相似度q能反映样本里多个共有峰峰面积的平均差异以及峰面积差异的离散程度,区分与参照样本的总差异相同差异分布不同的样本,反映样本成分群中某些成分对既定配比大的偏离,适用于对样本成分群配比波动的控制。将色谱指纹图谱共有峰峰面积差异平均值与其标准偏差加和作为新程度相似度衡量标准,采用最小二乘法拟合新程度相似度计算式中的k_(fitted值,该k_(fitted值下建立的新程度相似度计算方法能反映中药内在成分的稳定性,可基于化学物质基础进行中药制剂及其生产过程的质量稳定性评价。Both improved extent similarity and new improved extent similarity based on Similarity System Theory were unified as new extent similarity q, in which the trends on new extent similarity q relative to k was discussed. The result shows that 1-q approach to the sum of the mean and standard deviation of peak area difference when k is between 1 and 6, of which the correction coefficient is above 0.75, and in which there is a strong relativity. New extent similarity of samples are related with the mean and the dispersion degree of peak area difference, and distinguish the samples with the same total difference and the different distribution of the peak area relative differences. It was confirmed that New extent similarity could reflect the mean and the dispersion degree of relative differences of peak areas sensitively when the relative differences of common peak areas was less than 100 %, and distinguish the samples with the same total difference and different distribution of relative differences by applying the similarity algorithm to the simulated data and the chromatographic fingerprints of nine batches Rukuaixiao tablets. The result indicates that new extent similarity can reflect the large deviation from the established proportion of components, which can be applied to the control of the fluctuation of the established proportion of effective components. The sum of the mean and standard deviation of peak area difference is regarded as the measure of new extent similarity, and k value in new extent similarity is fitted by the method of least square （LS）, and the algorithm of new extent similarity could reflect the stability of the components in Chinese herbal medicine when k is equal to kfitted, which could evaluate the quality stability of Chinese herbal preparation and its manufacturing process.

关 键 词：相似系统理论 相似度算法 质量控制 色谱指纹图谱 

分 类 号：R282.5[医药卫生—中药学] O213.1[医药卫生—中医学]