本研究根据生物的演化规律,分析中药化学成分物理化学性质的变化。这些变化一般表现在与分子中的电磁波吸收基团相联的取代基的变化,使基团的吸收峰波长发生不同程度的的偏移,且服从正态分布。同样,同类化合物的混合物的叠加光谱吸收峰波长的变化也服从正态分布。有些变化使分子结构发生大的变异,产生新的吸收峰。本文依据演化规律的分析,首次引进了一种指纹图谱共有峰的理论识别方法—W检验法。对实验数据的分析结果表明,该理论对共有峰的判别严谨合理。

In this study the changes of the physico-chemical properties of the chemical components of Chinese medicines have been analyzed in accordance with the laws of biological evolution. These Changes generally show in the change of substituents linking up to the groups of absorption bases of electromagnetic waves in molecules, in which the wave-length of absorption peaks of base groups is forced to shift in different degrees and assumes normal distribution. Equally, the change of the wave-length of absorption peaks in the superimposed spectra of the mixture of similar compounds presents normal distribution as well. Some changes would lead to noted variation in the structure of molecules and results in the occurrence of new absorption peaks. In this article a method of theoretical identification of common peaks in fingerprints——W testing method is first introduced according to the analysis of evolutionary laws. The analysis of experimental data shows that the said theory is rigorous and rational in the discrimination of common peaks.

山东省自然科学基金项目(Y2002C07):中药全息指纹图谱智能质量控制方法学研究