Abstract:As a rapid analytical technology, near-infrared (NIR) spectroscopy has been developed fast in recent years. To improve the accuracy of near-infrared spectral quantitative analysis, the present paper first classifies a testing sample by a support vector machine classifier and selects some similar training samples of the same type to build the calibration model, than predicts the property of the testing sample. To avoid the negative influence of classification failure, a new hybrid algorithm (called H_PLS) was proposed. This algorithm consists of a local PLS model based on the same-type training samples (called C_PLS) and a local PLS model based on the total training samples (called D_PLS). H_PLS calculates the predictive value of the property for the testing sample by comparing the outputs of the two models. For a set of gasoline samples, experimental results show that the prediction accuracy of C_PLS is higher than that of D_PLS if there are no classification errors, otherwise the prediction accuracy of C_PLS will drop obviously. The novel proposed algorithm (H_PLS) combines the advantages of C_PLS and D_PLS. Using H_PLS, can increase from 0.973 4 of D_PLS and 0.965 6 of C_PLS to 0.985 8 even though there are classification errors.
[1] LU Wan-zhen, YUAN Hong-fu, XU Guang-tong(陆婉珍,袁洪福,徐广通). Modern Near Infrared Spectroscopy Analytical Technology(现代近红外光谱分析技术). Beijing:China Petrochemical Press(北京: 中国石化出版社),2000. [2] Long W F, Burns D H. Chemometrics and Intelligent Laboratory Systems, 2001, 57(1):15. [3] Borosy A P, Keser K, Mátyus P. Chemometrics and Intelligent Laboratory Systems, 2000, 54(2): 107. [4] Leung H, Huang Yingsong, Cao Changxiu Cao. Simulation Modelling Practice and Theory, 2004, 12(6): 413. [5] Xie Y, Kalivas J H. Analytica Chimica Acta, 1997, 348:29. [6] Navea S,Tauler R, de Juan A. Analytical Biochemistry,2005,336(2): 231. [7] HOU Zhen-yu, WANG Wei, CAI Wen-sheng, et al(侯振雨,王 伟,蔡文生,等). Computers and Applied Chemistry(计算机与应用化学),2006, 23(3): 224. [8] Tan S. Expert Systems with Applications, 2006, 30(2): 290. [9] Blanco M, Pagès J. Analytica Chimica Acta, 2002, 463(2): 295. [10] ZHANG Lu-da, SU Shi-guang, WANG Lai-sheng, et al(张录达, 苏时光, 王来生, 等). Spectroscopy and Spectral Analysis(光谱学与光谱分析), 2005, 25(1): 33. [11] ZHU Yuan-ping, DAI Ru-wei(朱远平, 戴汝为). Pattern Recognition and Artificial Intelligence(模式识别与人工智能), 2005, 18(4): 412. [12] CHU Xiao-li, YUAN Hong-fu, LU Wan-zhen(褚小立, 袁洪福, 陆婉珍). Progress in Chemistry(化学进展), 2004, 16(4): 528.