Application of Uncertainty Assessment in NIR Quantitative Analysis of Traditional Chinese Medicine
XUE Zhong1, XU Bing1*, LIU Qian1, SHI Xin-yuan1, 2, LI Jian-yu1, WU Zhi-sheng1, QIAO Yan-jiang1, 2*
1. Research Center of TCM Information Engineering, Beijing University of Chinese Medicine, Beijing 100029, China 2. Engineering Research Center of Key Technologies for Chinese Medicine and New Drug Development, Ministry of Education, Beijing 100029, China
Abstract：The near infrared (NIR) spectra of Liuyi San samples were collected during the mixing process and the quantitative models by PLS (partial least squares) method were generated for the quantification of the concentration of glycyrrhizin. The PLS quantitative model had good calibration and prediction performances (rcal=0.998 5，RMSEC=0.044 mg·g-1; rval=0.947 4，RMSEP=0.124 mg·g-1), indicating that NIR spectroscopy can be used as a rapid determination method of the concentration of glycyrrhizin in Liuyi San powder. After the validation tests were designed, the Liao-Lin-Iyer approach based on Monte Carlo simulation was used to estimate β-content-γ-confidence tolerance intervals. Then the uncertainty was calculated, and the uncertainty profile was drawn. The NIR analytical method was considered valid when the concentration of glycyrrhizin is above 1.56 mg·g-1 since the uncertainty fell within the acceptable limits (λ=±20%). The results showed that uncertainty assessment can be used in NIR quantitative models of glycyrrhizin for different concentrations and provided references for other traditional Chinese medicine to finish the uncertainty assessment using NIR quantitative analysis.
Key words：Near infrared (NIR);Liuyi San;Partial least squares regression (PLS);Uncertainty
薛 忠1，徐 冰1*，刘 倩1，史新元1, 2，李建宇1，吴志生1，乔延江1, 2* . 不确定度评估在中药近红外定量分析中的应用 [J]. 光谱学与光谱分析, 2014, 34(10): 2657-2661.
XUE Zhong1, XU Bing1*, LIU Qian1, SHI Xin-yuan1, 2, LI Jian-yu1, WU Zhi-sheng1, QIAO Yan-jiang1, 2* . Application of Uncertainty Assessment in NIR Quantitative Analysis of Traditional Chinese Medicine . SPECTROSCOPY AND SPECTRAL ANALYSIS, 2014, 34(10): 2657-2661.
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