Acta Chimica Sinica ›› 2002, Vol. 60 ›› Issue (11): 2017-2021.

Original Articles

### 化学指纹图谱的相似性测度及其评价方法

1. 浙江大学材料与化工学院制药工程研究所,杭州(310027)
• 发布日期:2002-11-15

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

Cheng Yiyu;Chen Minjun;Wu Yongjiang

1. Institute of Pharmaceutical Engineering, College of Materials Science & Chemical Engineering, Zhejiang University,Hangzhou(310027)
• Published:2002-11-15

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 meausres for determining the similarity of chemical fingerprint.

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