Applied Study on Clustering of Variables around Latent Components Method in Wavelength Region Selection with Near-Infrared Spectroscopy
BAO Feng-wei1,PENG Qian-rong2*,LIU Jing-yan3,CAI Yuan-qing2，MAO Han-bing2, TANG Ke2,Lü Yan-wen2
1. College of Chemical Engineering, Guizhou University, Guiyang 550003, China 2. Technology Center，China National Tobacco Guizhou Industrial Corporation, Guiyang 550003, China 3. College of Bioscience and Bioengineering, Hebei University of Science and Technology, Shijiazhuang 050018, China
Abstract：The present paper introduced the principle of clustering of variables around latent components method ,and used this method in selecting spectrum range of the NIR quantitative analysis models. Taking tobacco samples as experiment materials, we dealed with 107 sample spectra, divided the spectra into 5 clusters, and explained the information reflected by each of these 5 clusters in terms of chemistry. On this basis, we chose the corresponding wavelength range to set up the quantitative models of the total sugar, reducing sugar and nicotine by PLS method. Compared with the model based on the full NIR spectral range, Rtraining of the models based on the chosen spectral range rose from 0.977 1，0.917 2 and 0.987 4 to 0.995 5，0.975 1 and 0.994 4；Rtest rose from 0.977 8，0.941 2 and 0.993 2 to 0.992 7，0.967 9 and 0.994 0；RMSECV dropped from 1.09，1.43，0.14 to 1.05，1.05 and 0.13, RMSEP dropped from 0.92，1.17 and 0.16 to 0.39，0.63 and 0.11 and the D value dropped from 1.274%，1.972% and 0.829% to 0.711%，0.843% and 0.768% for the total sugar，reducing sugar and nicotine, respectively. These data indicated that this method can improve the forecasting precision and stability of the model, so offers certain guidance on practical application.
Key words：Near infrared spectroscopy;Clustering of variables around latent components;Wavelengths selection
鲍峰伟1,彭黔荣2*,刘景艳3,蔡元青2,毛寒冰2,唐珂2,吕燕文2. 潜变量聚类分析法在近红外光谱波长范围选择中的应用研究[J]. 光谱学与光谱分析, 2008, 28(05): 1057-1061.
BAO Feng-wei1,PENG Qian-rong2*,LIU Jing-yan3,CAI Yuan-qing2，MAO Han-bing2, TANG Ke2,Lü Yan-wen2 . Applied Study on Clustering of Variables around Latent Components Method in Wavelength Region Selection with Near-Infrared Spectroscopy. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2008, 28(05): 1057-1061.
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