文献类型：期刊文献

中文题名：基于图论的色谱指纹图谱谱峰的全局匹配

英文题名：Plant-Wide Matching of Corresponding Chromatogram Peaks in Fingerprints Based on Graph Theory

作者：倪力军[1];王国东[1];郭佳[1];张立国[1]

机构：[1]华东理工大学化学与分子工程学院,上海200237

年份：2006

卷号：34

期号：10

起止页码：1454

中文期刊名：分析化学

外文期刊名：Chinese Journal of Analytical Chemistry

收录：CSTPCD;;Scopus;WOS:【SCI-EXPANDED(收录号:WOS:000243502600023)】；北大核心:【北大核心2004】；CSCD:【CSCD2011_2012】；

基金："十五"攻关项目(No.2004BA721A45)

语种：中文

中文关键词：色谱指纹图谱;中药质量分析;谱峰匹配;有向图;最短路径

外文关键词：Chromatogram fingerprints, quality analysis of Chinese herb, matching of chromatogram peaks, directed graph, shortest path

摘要：以色谱工作站的积分数据为基础,定义了允许匹配峰组的域,提出了在域内根据色谱峰面积、保留时间计算各匹配峰组之间距离矩阵的公式,从而形成有向图。采用图论中的最短路径算法寻找可能的匹配峰组中的最佳匹配峰组。采用优化的匹配参数,对珍菊降压片、丹参提取物、柴胡皂苷提取物、人参皂苷提取物的HPLC谱图进行匹配并将有关结果与国家药典委员会推出的指纹图谱软件自动匹配结果作了比较。结果表明:本算法可最大程度地匹配可能的色谱峰并极少出现错配、漏配峰组,无需手动校正。
In order to match the corresponding chromatogram peaks in fingerprints, an original method, applying the shortest path algorithm in graph theory, was investigated and established. Basing on sample datapeak areas and their retention time that are obtained by chromatogram workstation, the potential matching domain of peak couples was defined, and the distance matrix formula in the domain was presented with these sample data as parameters, according to which directed graph could be gained. Finally, the best matching could be found by using the shortest path algorithm in graph theory. In the investigation, matching parameters were optimized：using the chromatogram of 40 batches Zhenju Jiangya tablets, and then they were used to match chromatogram peaks of Zhenju Jiangya tablets, and extracts of radix salvia miltiorrhiza, saikosaponin, and three samples of ginseng extracts prepared under different conditions. The results were compared with those obtained by chromatogram fingerprint matching software suggested by Chinese Pharmacopoeia Commission. The comparison indicates that the method can automatically match the potential corresponding peaks as well as possible, rarely mismatching and omitting peaks.