中药色谱指纹图谱全排序模板匹配算法研究
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上海市科委重点项目(03DZ19548);上海市科技发展基金(02419125).


A modified template matching algorithm for chromatographic fingerprint of S. miltiorrhiza Bge, a traditional Chinese herb
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    摘要:

    目的:提出一种全排序模板匹配算法,用于中药色谱指纹图谱的色谱峰匹配和指纹图谱相似度计算。方法:以高效液相色谱法(HPLC)测定丹参药材中丹参酮ⅡA为例,分别采集样品溶液的色谱图,对色谱峰进行匹配,在原有算法基础上,提出一种全排序模板匹配算法,这种算法不以任何一张实际的指纹图谱为模板,而是根据所有图谱上的所有色谱峰的保留时间进行升序排序、聚类,依从色谱峰最接近、同一组匹配峰中不包含两个同源峰、待匹配的峰不超过匹配阚值等原则。结果:这种方法克服了原算法中的某些错配、漏配等缺陷,得到了较满意的匹配结果。结论:此算法为以保留时间为依据的色谱峰匹配算法找到了新的切入点。

    Abstract:

    Objective: To introduce a new template peak matching algorithm for calculating the similarity of chromatographic fingerprint of traditional Chinese herbs. Methods: Tanshinone ⅡA in S. miltiorrhiza Bge of different batches were determined by HPLC and the chromatograms of them were obtained. We designated a new peak matching algorithm based on the previous algorithms, which employed a certain real chromatographic fingerprint as their template. In the new algorithm, we arranged the retention times of chromatographic peaks of all chromatograms into an ascending order, forming a template. The sorting procedure complied with the following 2 rules. First, the same peak matches the nearest corresponding peak. Second, one peak does not appear twice in the same chromatogram. Results: The new algorithm avoided the shortcomings of previous algorithm, such as mismatching and missed matching, and obtained a satisfactory outcome. Conclusion: Our new algorithm provides a basis for improving the reliability of retention time-based peak matching algorithm

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