中国中药杂志

2010, v.35(04) 477-480

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化学指纹图谱类别相似性计算方法研究
Sort similarity based on computational method for chemical fingerprinting

钟敬华;侯晓蓉;范骁辉;
ZHONG Jinghua1,HOU Xiaorong2,FAN Xiaohui1(1.Pharmaceutical Informatics Institute,Zhejiang University,Hangzhou 310058,China;2.College of Pharmaceutical Sciences,Zhejiang University of Technology,Hangzhou 310014,China)

摘要(Abstract):

目的:针对现有整体相似度法难以评价类别相似程度的局限,建立一种可用于谱图相近中药材类别定量评价的相似度计算新方法。方法:先提取药材指纹特征,区分出药材类别,再计算同类药材指纹图谱相似度,以类内相似度的大小来表征同类样品间化学组成的差异情况。结果:该方法能准确分辨九节茶全草与地上部分,并合理地表征出同一药材样品间化学组成差异程度。结论:根据类内相似度的大小可识别中药材同类样品间的化学组成差异,弥补了现有色谱指纹图谱整体相似度计算方法的不足。
The key parts of chemical fingerprinting.However,the performance of the current whole similarity determining method sometimes is inadequate when the chromatograms of different classes are similar.The present study was focused on developing a sort similarity measure determining method for these problems.In this method,chemical fingerprint features are extracted from original chromatograms for classifying the samples.Further,the fluctuations of chemical compositions among the same class samples are evaluated using an inter-class similarity measure.The proposed method was applied to evaluate the quality of Sarcandra glabra samples through their HPLC fingerprints.The results showed that the different parts of this plant,i.e.the aerial and the whole,were clearly classified,and chemical fluctuations of samples with the same sort were well represented.

关键词(KeyWords): 化学指纹图谱;类内相似度;九节茶
chemical fingerprinting;inter-class similarity;Sarcandra glabra

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基金项目(Foundation): 浙江省杰出青年团队项目(R2080693)

作者(Author): 钟敬华;侯晓蓉;范骁辉;
ZHONG Jinghua1,HOU Xiaorong2,FAN Xiaohui1(1.Pharmaceutical Informatics Institute,Zhejiang University,Hangzhou 310058,China;2.College of Pharmaceutical Sciences,Zhejiang University of Technology,Hangzhou 310014,China)

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