Determination of Hesperidin Content in Guogongjiu Medicinal Wine Based on NIR Spectrometry and Least Squares Support Vector Machines
ZHU Xiang-rong1, 3, SHAN Yang1, LI Gao-yang1, FAN Qiang2, SHI Xin-yuan2, QIAO Yan-jiang2, ZHANG Zhuo-yong3*
1. Hunan Provincial Research Institute of Agricultural Product Processing, Changsha 410125, China 2. School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing 100102, China 3. Department of Chemistry, Capital Normal University, Beijing 100037, China
Abstract：Near-infrared spectroscopy (NIRS) combined with least squares support vector machines (LS-SVM) was used to establish a new method for the determination of the hesperidin content in guogongjiu medicinal wine. Firstly, training set was partitioned by Kernard-Stone (KS) algorithm. Secondly, spectral pretreatment methods were discussed in detail, comparing smoothing, rangescaling, autoscaling, first derivative, second derivative, along with those methods combined. Smoothing, first derivative and rangescaling were used for the pretreatment of the NIR spectra of guogongjiu medicinal wine. Thirdly, the effective interval was selected for 8 211-8 312 and 9 712-9 808 cm-1 by synergy interval partial least squares (siPLS). Finally, the model was established by LS-SVM, the root mean square error of cross validation (RMSECV) is 0.001, root mean square error of prediction (RMSEP) is 0.004, and relative deviation of predicting set is less than 5%. It was compared with siPLS, radial basis function neural network (RBF-NN), and SVM, The result shows that the method is rapid, non-destructive, and credible. It is an effective measurement for determining the hesperidin content in guogongjiu medicinal wine.
Key words：Guogongjiu medical wine;Hesperidin;Near-infrared spectroscopy;Least squares support vector machines
朱向荣1,3,单 杨1,李高阳1,范 强2,史新元2,乔延江2,张卓勇3* . 基于最小二乘支持向量机的国公酒中橙皮苷含量测定[J]. 光谱学与光谱分析, 2009, 29(09): 2471-2474.
ZHU Xiang-rong1, 3, SHAN Yang1, LI Gao-yang1, FAN Qiang2, SHI Xin-yuan2, QIAO Yan-jiang2, ZHANG Zhuo-yong3* . Determination of Hesperidin Content in Guogongjiu Medicinal Wine Based on NIR Spectrometry and Least Squares Support Vector Machines . SPECTROSCOPY AND SPECTRAL ANALYSIS, 2009, 29(09): 2471-2474.
[1] PAN Yong-feng(潘永峰). Chinese Traditional Patent Medicine(中成药), 1995, 17(4): 7. [2] FAN Guo-qiang, BIAN Mu-tang, LIU Zhen-hua(范国强，卞慕唐，刘振华). Chinese Traditional Patent Medicine(中成药), 1992, 14(7): 14. [3] ZHANG Shao-lai, ZHANG Wei-jun, XIA Rong(张绍来，张维钧，夏 蓉). Chinese Journal of Experimental Traditional Medical Formulae(中国实验方剂学杂志), 2000, 6(3): 12. [4] WEI Hong-qing, LIU Er-bao, JI Hai-bin(卫洪清，刘二保，吉海滨). Journal of Shijiazhuang University(石家庄学院学报), 2005, 7(3): 1. [5] Pharmacopoeia Committe of Ministry of Health, the People’s Republic of China(国家药典委员会编). Pharmacopoeia of the People’s Republic of China(Volume 1)(中华人民共和国药典(第1部)). Beijing: Chemical Industry Press(北京：化学工业出版社), 2005. [6] Chan C O, Chu C C, Daniel K W M, et al. Analytica Chimica Acta, 2007, 592: 121. [7] YU Ke, HU Chu-chu, CHENG Yi-yu(虞 科，胡楚楚，程翼宇). Chinese Pharmaceutical Journal(中国药学杂志), 2006, 41(3): 226. [8] YE Zheng-liang, YU Ke, CHENG Yi-yu(叶正良，虞 科，程翼宇). Chemical Journal of Chinese Universities(高等学校化学学报), 2007, 28(3): 441. [9] Suykens J A K, Vandewalle J. Neural Processing Letters, 1999, 9(3): 293. [10] Van Gestel T, Suykens J A K, Baesens B, et al. Machine Learning, 2004, 54(1): 5. [11] Caballero J, Fernández L, Garriga M, et al. Journal of Molecular Graphics and Modeling, 2007, 26(1): 166. [12] Ali N, Saeed J B, Davood N S. Journal of Hazardous Materials, 2008, 151(2-3): 603. [13] Polat K, Gunes S. Applied Mathematics and Computation, 2007, 190: 1574. [14] Polat K, Gunes S. Applied Mathematics and Computation, 2007, 186: 898. [15] Zhu D Z, Ji B P, Meng C Y. Chemometrics and Intelligent Laboratory Systems, 2008, 90: 108. [16] Liu F, He Y, Wang L. Analytica Chimica Acta, 2008, 615(1): 10. [17] Liu F, He Y, Wang L. Analytica Chimica Acta, 2008, 610(2): 196. [18] Li C H, Zhu X J, Cao G Y, et al. Journal of Power Sources, 2008, 175(1): 303. [19] Kang Y W, Li J, Cao G Y, et al. Journal of Power Sources, 2008, 179(2): 683. [20] Kennard R W, Stone L A. Technometrics, 1969, 11(1): 137. [21] Nörgaard L, Saudland A, Wagner J. Applied Spectroscopy, 2000, 54: 413.
