1. School of Life Science, Shandong University, Ji’nan 250100, China
2. School of Pharmacy, Shandong University of Traditional Chinese Medicine, Ji’nan 250355, China
3. School of Life Science, Collage of Dezhou, Dezhou 253023, China
Abstract：A prediction model was built to estimate the antioxidant property of methanol extracts of 38 crude drugs using Near Infrared Spectroscopy (NIS) with partial least squares (PLS) regression method. In order to enhance the chemical information and reduce data systemic noise, the effect of spectral pretreatment methods on the model were compared according to the correlation coefficients of cross validation (R2) and the root mean square errors of cross validation (RMSECV). Prediction effects of the samples were investigated with the root mean square errors of prediction (RMSEP), and the residual predictive deviation (RPD). The DPPH method was employed for verification. The present results showed that the calibration model was developed by first derivative+vector normalization with the selected spectral region, R2, RMSECV, RMSEP, and RPD were 0.896 0, 4.35%, 3.62%, and 2.38, respectively. The NIS model established in the present study was relatively stable, accurate and reliable for overall evaluation of antioxidant activity of crude drugs. However, it was necessary to improve the precision and the robustness of the model for practice．
李采怿，张国英，董秀英，张海英，吕青涛，凌建亚. 基于近红外光谱的生药醇提物抗氧化性预测[J]. 光谱学与光谱分析, 2017, 37(08): 2402-2405.
LI Cai-yi, ZHANG Guo-ying, DONG Xiu-ying, ZHANG Hai-ying, Lü Qing-tao, LING Jian-ya. Antioxidant Property Prediction of Methanol Extracts of Crude Drug Based on Near Infrared Spectroscopy. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2017, 37(08): 2402-2405.
[1] Blanco M, Villarroya I. Trac-Trends in Analytical Chemistry, 2002, 21(4): 240.
[2] LIANG Miao, CAI Jia-yue, YANG Kai, et al(梁 淼, 蔡嘉月, 杨 凯, 等). Chinese Journal of Analytical Chemistry(分析化学), 2014, 42(11): 1687.
[3] XU Lu, FU Hai-yan, JIANG Ning, et al(徐 路, 付海燕, 姜 宁, 等). Chinese Journal of Analytical Chemistry(分析化学), 2010, 38(2): 175.
[4] Kim K S, Park S H, Choung M G, et al. Journal of Agricultural and Food Chemistry, 2006, 54(13): 4544.
[5] Nishiyama P, Alvarez M, LGE V. Journal of the Science of Food and Agriculture, 1992, 59(3): 277.
[6] CHEN Xue-ying, LI Ye-rui, CHEN Yong, et al(陈雪英, 李页瑞, 陈 勇, 等). Journal of Chinese Institute of Food Science and Technology(中国食品学报), 2009, 9(5): 195.
[7] Hearn L K, Subedi P P. Journal of Food Composition and Analysis, 2009, 22(2): 165.
[8] TANG Qi-kun, WANG Yu, WU Yue-jin, et al(汤其坤, 王 钰, 吴跃进, 等). Spectroscopy and Spectral Analysis(光谱学与光谱分析), 2014, 34(10): 2719.
[9] CHEN Quan-sheng, GUO Zhi-ming, ZHAO Jie-wen, et al(陈全胜, 郭志明, 赵杰文, 等). Journal of Infrared and Millimeter Waves(红外与毫米波学报), 2009, 28(5): 357.
[10] Zhang M H, Luypaert J, Pierna J A F, et al. Talanta, 2004, 62(1): 25.
[11] Zhang C Y, Shen Y, Chen J, et a1. Journal of Agricultural and Food Chemistry, 2008, 56, 8268.
[12] Moncada G W, Martin M I G, Escuredo O. Talanta, 2013, 116: 65.
[13] Olga Escuredo, M Carmen Seijo, Javier Salvador. Food Chemistry, 2013, 141: 3409.
[14] Páscoa N M J R, Magalh?es L M, Lopes J A. Food Research International, 2013, 51: 579.
