Study on the Application of NAS-Based Algorithm in the NIR Model Optimization
GENG Ying1, XIANG Bing-ren2, HE Lan1*
1. National Institutes for Food and Drug Control, Beijing 100050, China 2. Center for Instrumental Analysis, China Pharmaceutical University, Nanjing 210009, China
Abstract：In this paper, net analysis signal (NAS)-based concept was introduced to the analysis of multi-component Ginkgo biloba leaf extracts. NAS algorithm was utilized for the preprocessing of spectra, and NAS-based two-dimensional correlation analysis was used for the optimization of NIR model building. Simultaneous quantitative models for three flavonol aglycones: quercetin, keampferol and isorhamnetin were established respectively. The NAS vectors calculated using two algorithms introduced from Lorber and Goicoechea and Olivieri (HLA/GO) were applied in the development of calibration models, the reconstructed spectra were used as input of PLS modeling. For the first time, NAS-based two-dimensional correlation spectroscopy was used for wave number selection. The regions appeared in the main diagonal were selected as useful regions for model building. The results implied that two NAS-based preprocessing methods were successfully used for the analysis of quercetin, keampferol and isorhamnetin with a decrease of factor number and an improvement of model robustness. NAS-based algorithm was proven to be a useful tool for the preprocessing of spectra and for optimization of model calibration. The above research showed a practical application value for the NIRS in the analysis of complex multi-component petrochemical medicine with unknown interference.
耿 颖1, 相秉仁2, 何 兰1* . 净分析信号算法用于近红外模型优化的研究 [J]. 光谱学与光谱分析, 2015, 35(10): 2730-2733.
GENG Ying1, XIANG Bing-ren2, HE Lan1* . Study on the Application of NAS-Based Algorithm in the NIR Model Optimization. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2015, 35(10): 2730-2733.
[1] Lorber A. Anal. Chem.，1986，58 (6): 1167. [2] Lorber A, Harel A, Goldbart Z. Anal. Chem.，1987，59: 1260. [3] Lorber A, Faber K, Kowalski B R. Anal. Chem.，1997，69: 1620. [4] Ferré J, Brown S D, Rius F X. J. Chemometrics，2001，15: 537. [5] Ferré J, Faber N M. Chemom. Intell. Lab. Syst.，2003，69: 123. [6] Ferré J, Faber N M. J. Chemometrics，2003，17: 603. [7] Berger A J, Koo T, Itzkan I, et al. Anal. Chem., 1998, 70: 623. [8] Goicoechea H C, Olivieri A C. Talanta，1999，49: 793. [9] Goicoechea H C, Olivieri A C. Analyst，1999，124: 725. [10] Goicoechea H C, Olivieri A C. Anal. Chem.，2000，19: 599. [11] Goicoecheaa H C, Olivieri A C. Theoretical and Experimental Study Involving the Spectrophotometric Analysis of Multicomponent Mixtures Analyst, 2001, 126: 1105. [12] Goicoecheaa H C, Olivieri A C. Chemom. Intell. Lab. Syst., 2001, 56: 73. [13] Maryam Shojaei, Abdolreza Mirmohseni, Yadollah Omidi，et al. Appl. Biochem Biotechnol, 2009; 159: 54. [14] LI Qing-bo, YU Chao, ZHANG Qian-xuan(李庆波，于 超，张倩暄). Spectroscopy and Spectral Analysis(光谱学与光谱分析), 2013, 33(2): 390.
