一种评价中药色谱指纹谱相似性的新方法:向量夹角法

目的根据向量夹角法,利用计算机自动计算两个分析指纹图谱间的相似度。方法将色谱指纹图谱看作多维空间内的向量,利用向量夹角余弦的基本公式计算两个指纹图谱间的相似度;用VB6.0编程自动完成色谱峰匹配并计算相似度。结果用11个不同产地及炮制方法的吴茱萸样品的液相色谱指纹图谱对计算方法及程序进行了检验,结果表明该程序能较好的定量评价指纹图谱间的相似性,并清楚地区别了汤洗7遍这种炮制方法对指纹图谱的影响。结论此法能较好地定量评价指纹图谱间的相似性,可应用于中药质量控制。

VECTORIAL ANGLE METHOD FOR EVALUATING THE SIMILARITY BETWEEN TWO CHROMATOGRAPHIC FINGERPRINTS OF CHINESE HERB

AIM To evaluate the similarity between two chromatographic fingerprints automatical ly with computer. METHODS Chromatogram can be treated as vector of hyperspace, and the similarity betwee n them can be counted according to vectorial angle formula. This process was per formed with software written in Visual Basic 6 0. The two main functions of thi s software are automatic peak tracking in two fingerprints under the same analyt ic condition and computing the similarity automatically. RESULTS The HPLC fingerprints of eleven kinds of Evodia rutaecarpa (Juss.) Benth (a traditional Chinese herb) from different sources were obtained and the similarit ies were calculated with this software. This method was shown to be a good way to evaluate the similarity between two fingerprints. A sample washed seven times with hot water can be clearly discriminated from other samples of Evodia ru taecarpa (Juss.) Benth with similar results. CONCLUSION This method is a good way to evaluate the similarity between two fingerprints an d is helpful in quality control of traditional Chinese medicine.