摘要
提出一类色谱分析数据可视化方法 ,并用于发现天然植物药的化学指纹特征 .选取中药材川芎作为典型研究对象 ,采用核主成分分析和空间投影变换法对色谱分析数据进行预处理 ,提取特征信息 ,再利用二维灰度映像对变换后的数据进行可视化表达 ,发现其化学指纹特征 ,从而直接反映出药材质量类别间的化学模式差异 .将该方法用于辨识 34个不同产地及等级的川芎样品 ,结果令人满意 ,证明其具有视觉模式分辨优点 ,是表达隐含特征指纹和辨识复杂化学物质体系的有力工具 .
A novel visualization method of chromatographic data is proposed and applied to discover the chemical fingerprint features of herbal medicines. As an example, Chuan-Xiong was selected for research in this paper. Using Kernel Principal Component Analysis and spatial projection transformation, the chromatographic analysis data were processed and the hidden fingerprint features of the herbal medicine can be effectively discovered and extracted. Then the transformed data were visualized with two-dimensional grayscale images, which can visually reflect the discrepancy of chemical pattern between different quality classifications of the herbal medicine. This method was used to identify 34 Chuan-Xiong samples from different areas and quality grades, and the results showed that different patterns can be satisfactorily classified with visual sense. It was proved that the method is a powerful tool for discovering and representing the hidden fingerprint features in complicated chemical substance system.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2002年第2期328-333,共6页
Acta Chimica Sinica
基金
国家重点基础研究发展规划 ( 973计划
No .G19990 5 440 5 )
国家自然科学基金 (No.39870 940 )资助项目
