1. National Key Lab of Industrial Control Technology，Zhejiang University，Hangzhou 310027, China 2. Zhejiang University of Science & Technology, Hangzhou 310023, China
Abstract：Indirect hard modeling (IHM) is a recently introduced method for quantitative spectral analysis, which was applied to the analysis of nonlinear relation between mixture spectrum and component concentration. In addition, IHM is an effectual technology for the analysis of components of mixture with molecular interactions and strongly overlapping bands. Before the establishment of regression model, IHM needs to model the measured spectrum as a sum of Voigt peaks. The precision of the spectral model has immediate impact on the accuracy of the regression model. A spectrum often includes dozens or even hundreds of Voigt peaks, which mean that spectral modeling is a optimization problem with high dimensionality in fact. So, large operation overhead is needed and the solution would not be numerically unique due to the ill-condition of the optimization problem. An improved spectral modeling method is presented in the present paper, which reduces the dimensionality of optimization problem by determining the overlapped peaks in spectrum. Experimental results show that the spectral modeling based on the new method is more accurate and needs much shorter running time than conventional method.
Key words：Spectral analysis;Spectral modeling;Indirect hard modeling (IHM);Voigt peak
李津蓉1,2，戴连奎1* . 基于Voigt峰的快速光谱建模算法[J]. 光谱学与光谱分析, 2012, 32(03): 594-597.
LI Jin-rong1,2, DAI Lian-kui1* . Fast Spectral Modeling Based on Voigt Peaks . SPECTROSCOPY AND SPECTRAL ANALYSIS, 2012, 32(03): 594-597.
[1] Manuela Zude, Michael Pflanz, Lorenzo Spinelli, et al. J. Food Eng., 2011, 103(1): 68. [2] GUO Long-hai, YUAN Hong-fu, QIU Teng, et al(郭隆海, 袁洪福, 邱 藤, 等). Chemical Research in China University(高等学校化学学报), 2008, 29(6): 1255. [3] LU Wan-zhen, YUAN Hong-fu, XU Guang-tong, et al(陆婉珍, 袁洪福, 徐广通, 等). Modern Analytical Techniques in Near-Infrared Spectroscopy(现代近红外光谱分析技术). 2nd ed. Beijing: China Petrochemical Press(北京: 中国石化出版社), 2007. 306. [4] Gaydou V, Kister J, Dupuy N. Chemometr. Intel. Lab. Syst., 2011, 106(2): 190. [5] CHU Xiao-li, XU Yu-peng, LU Wan-zhen(褚小立, 许育鹏, 陆婉珍). Chinese J. Anal. Chem.(分析化学), 2008, 36(5): 702. [6] BAO Xin, DAI Lian-kui(包 鑫, 戴连奎). Chinese J. Anal. Chem.(分析化学), 2008, 36(1): 75. [7] Roman M Balabin, Ravilya Z Safieva, Ekaterina I Lomakina. Microchem. J., 2011, 98(1): 121. [8] Alsmeyer F, Ko H J, Marquardt W. Appl. Spectrosc., 2004, 58(8): 975. [9] Kriesten E, Mayer D, Alsmeyer F, et al. Chemometr. Intel. Lab. Syst., 2008, 93: 108. [10] Kriesten E, Alsmeyer F, Bardow A, et al, Chemometr. Intel. Lab. Syst., 2008, 91: 181. [11] Tommasi E De, Castrillo A, Casa G. J. Quant. Spectrosc. Radiat. Transfer, 2008, 109(1): 168. [12] Stefan Finsterle, Michael B. Kowalsky. Computers & Geosciences, 2011, 37(6): 731. [13] Alsmeyer F, Marquardt W. Appl. Spectrosc., 2004, 58(8): 986.
