化学指纹图谱的相似性测度和其评价方法.pdfVIP

2002 年第 60 卷 化 学 学 报 Vol . 60 , 2002 第 11 期 , 2017～2021 ACTA CHIMICA SINICA No . 11 , 2017～2021 化学指纹图谱的相似性测度及其评价方法 程翼宇 　　陈闽军 　　吴永江 (浙江大学材料与化工学院　制药工程研究所 　杭州 310027) 摘要 　提出化学指纹图谱相似性测度概念 ,并以峰数弹性 、峰比例同态性和峰面积同态性为评价指标 ,用于多角度 评价化学指纹图谱相似性测度优劣 ,根据这些评价指标 ,用计算机仿真方法研究比较了 6 种相似性测度 ,结果表明 夹角余弦测度用于度量指纹图谱间谱峰比例的波动较适宜 ,峰匹配测度可较灵敏地检测小峰个数波动 ,而欧氏距离 测度则具有较好的综合评价能力. 最后 ,采用实测的参麦注射液色谱分析谱图 ,研究考察了上述计算机仿真实验结 果 ,证明仿真结果符合实际情况 ,这表明本研究方法可用于评价化学指纹图谱相似性测度. 关键词 　化学指纹图谱 ,指纹图谱相似性测度 ,中药质量控制 Measures for Determining the Similarity of Chemical Fingerprint and a Method of Evaluating the Measures CHEN G , YiYu 　　CHEN , MinJun 　　WU , YongJiang ( Institute of Pharmaceutical Engineering , College of M aterials Science Chemical Engineering , ) Zhej iang University , Hangzhou 31002 7 Abstract 　For determining similarity of chemical fingerprint , similarity measures were presented . A method including three indexes ( i . e . elasticity of peak number , homostasis of proportion among peaks and homostasis of peak area) was proposed to evaluate the performance of the measures on different aspects. According to the three proposed indexes , six different measures were evaluated with chemical fingerprints simulated by computer. The results indicated that cosine of the angle is much suitable for assessing the fluctuation o