高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

一种基于小波变换的近红外化学指纹图谱分析方法

叶正良, 虞科, 程翼宇   

  1. 浙江大学药物信息学研究所, 杭州 310058
  • 收稿日期:2006-04-28 修回日期:1900-01-01 出版日期:2007-03-10 发布日期:2007-03-10
  • 通讯作者: 程翼宇

Near Infrared Chemical Fingerprinting Based on Wavelet Transform

YE Zheng-Liang, YU Ke, CHENG Yi-Yu   

  1. Pharmaceutical Informatics Institute, Zhejiang University, Hangzhou 310058, China
  • Received:2006-04-28 Revised:1900-01-01 Online:2007-03-10 Published:2007-03-10
  • Contact: CHENG Yi-Yu

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被引次数

42

摘要： 提出了一种快速无损的化学指纹图谱分析新方法. 根据小波变换多分辨分析的特点, 对近红外(NIR)光谱进行小波分解, 从中提取被测样品的化学特征信息, 并作数字信息可视化处理, 构建形成可直观识别样品模式特征的NIR指纹图谱. 将该方法用于中药材丹参的质量检测, 检测结果与色谱指纹图谱检测结果相符, 能快速有效地识别丹参质量模式间的差异, 有望发展成为一种快速分析检测天然产物质量的方法.

关键词: 近红外光谱, 小波变换, 数据可视化, 化学指纹图谱, 丹参

Abstract: Based on wavelet transform and data visualization, a type of NIR fingerprinting was proposed and applied to assessing the quality of Danshen(Radix salviae miltirrhizae). First, wavelet transform was performed to extract the feature information from the raw NIR spectra. And then, the extracted information was represented by the data visualization. The integral pattern difference of the Danshen samples could be identified intuitively with the proposed method. HPLC fingerprints were also collected, and they were used as the reference. It was shown that the results obtained from NIR fingerprint was consistent with that of the corresponding HPLC fingerprint. As a fast and non-destructive method for quality assessment of natural products, the potential of NIR fingerprinting is exemplarily shown in this paper.

Key words: NIR spectroscopy, Wavelet transform, Data visualization, Chemical fingerprinting, Danshen

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