色谱指纹图谱逐步自动峰匹配计算方法研究

Step by step automatic peak matching of chromatographic fingerprints

目的提出一种实用的色谱指纹图谱峰自适应匹配的计算方法。方法既考虑色谱峰的保留时间又考虑与其他峰的相对位置,将待匹配色谱峰时间进行标准差标准化后平移,逐步找到与标准样品标定峰最接近的待标定峰,然后利用相似系统理论进行可信度分析,最终确定峰匹配结果。结果将该方法应用于心肌康样品及模拟处理,结果令人满意。结论用本文提出的计算方法能避免色谱图之间漂移及拉伸的影响,同时又引入与其他色谱峰的相对位置因素,匹配准确度高,计算机程序匹配,自动化程度高,易于推广。

Objective To put forward a new method of step by step automatic matching of peaks in chromatographic fingerprints. Methods The retention time and the relatively location of chromatographic peaks were both considered, the target peak was found by stepwise method though the retention time shift after the standardization of standard deviation standardization and the results were analyzed by similarity theory. Results The method was used in the matching of literatures and simulating data, with satisfactory result. Conclusion The matching method may avoid the interference of the drift and stretch of chromatogram and the matching is finished through computer, with related location of other peaks automatically and accurately.