Clustering Analysis Applied to Near-Infrared Spectroscopy Analysis of Chinese Traditional Medicine
LIU Mu-qing1,ZHOU De-cheng1,XU Xin-yuan2,SUN Yao-jie1,ZHOU Xiao-li1,HAN Lei1
1. Department of Illuminating Engineering and Light Sources of Fudan University， Shanghai 200433, China 2. Shanghai Institute for Drug Control， Shanghai 200233, China
Abstract：The present article discusses the clustering analysis used in the near-infrared(NIR) spectroscopy analysis of Chinese traditional medicines, which provides a new method for the classification of Chinese traditional medicines. Samples selected purposely in the authors′ research to measure their absorption spectra in seconds by a multi-channel NIR spectrometer developed in the authors′ lab were safrole, eucalypt oil, laurel oil, turpentine, clove oil and three samples of costmary oil from different suppliers. The spectra in the range of 0.70-1.7 μm were measured with air as background and the results indicated that they are quite distinct. Qualitative mathematical model was set up and cluster analysis based on the spectra was carried out through different clustering methods for optimization, and came out the cluster correlation coefficient of 0.974 2 in the authors′ research. This indicated that cluster analysis of the group of samples is practicable. Also it is reasonable to get the result that the calculated classification of 8 samples was quite accorded with their characteristics, especially the three samples of costmary oil were in the closest classification of the clustering analysis.
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