色谱指纹图谱相似度评价方法的规范化研究(一)

Study on the Standardization of Similarity Evaluation Method of Chromatographic Fingerprints (PartⅠ )

目的对色谱指纹图谱相似度评价方法的规范化进行研究。方法采用计算机拟合技术和高效液相色谱法对不同相似度评价方法的性能和指纹图谱特征指标的选择标准进行了考察。结果在以色谱峰面积作为指标进行的相似度计算中,推荐采用夹角余弦和相关系数法。在指纹图谱特征变量的选择方面,推荐采用色谱峰面积。结论对常用的色谱指纹图谱相似度评价方法的特性和应用范围进行了明确阐述和界定。

Objective To study the standardization of similarity evaluation method of chromatographic fingerprints. Methods Computer simulation and HPLC method were used to investigate the characteristics of different similarity evaluation methods and the criteria of characteristic variables selection in chromatographic fingerprints. Results Cosine ratio and correlation coefficient should be the first choice for similarity calculation based on chromatographic peak area. Peak area is recommend to be used as the characteristic variable for chromatographic fingerprints. Conclusion The features of the commonly used chromatographic fingerprint evaluation methods are described and their range of application are defined.