化学指纹图谱的相似性测度及其评价方法

Measures for Determining the Similarity of Chemical Fingerprint and a Method of Evaluating the Measures

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 .

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 of proportion between the peaks. The matching degree of peaks is very sensitive in detecting the variation of number of small peaks. The Euclidean distance has preferable integral measurement capability. The actual chemical fingerprints of Shenmai injection were used to check the correctness of the above conclusion from simulation experiments, and the results showed it accords with reality. It could be concluded that the proposed method could be used for selecting the measures for determining the similarity of chemical fingerprint.