NIR assignment of isopsoralen by 2D-COS technology and model application in Yunkang Oral Liquid  

作　　者：Yanling Pei Zhisheng Wu Xinyuan Shi Xiaoning Pan Yanfang Peng Yanjiang Qiao 

机构地区：[1]Beijing University of Chinese Medicine Beijing 100102,P.R.China [2]Beijing Key Laboratory for Basic and Development Research on Chinese Medicine,Beijing 100102,P.R.China [3]Key Laboratory of TCM-Information Engineer of State Administration of TCM Beijing 100102,P.R.China

出　　处：《Journal of Innovative Optical Health Sciences》2015年第6期1-8,共8页创新光学健康科学杂志（英文）

基　　金：This work was financially supported by the National Natural Science Foundation of China (81303218);Doctoral Fund of Ministry of Education of China (20130013120006);Independent project topics of Beijing University of Chinese Medicine (2014-JYBZZ-XS-082).

摘　　要：Near infrared(NIR)assignment of Isopsoralen was performed using deuterated chloroform solvent and two-dimensional correlation spectroscopy(2D-COS)technology.Yunkang Oral Liquid was applied to study Isopsoralen,the characteristic bands by spectral assignment as well as the bands by interval partial least squares(iPLS)and synergy interval partial least squares(siPLS)were used to establish partial least squares(PLS)model.The coefficient of determination in calibration(R^(2)_(cal))were 0.9987,0.9970 and 0.9982.The coefficient of determination in cross validation(R^(2)_(val)) T were 0.9985,0.9921 and 0.9982.The coe±cient of determination in prediction(R^(2)_(pre)) T were 0.9987,0.9955 and 0.9988.The root mean square error of calibration(RMSEC)were 0.27,0.40 and 0.31 ppm.The root mean square error of cross validation(RMSECV)were 0.30,0.67 and 0.32 ppm.The root mean square error of prediction(RMSEP)were 0.23,0.43 and 0.22 ppm.The residual predictive deviation(RPD)were 31.00,16.58 and 32.41.It turned out that the characteristic bands by spectral assignment had the same results with the chemometrics methods in PLS model.It provided guidance for NIR spectral assignment of chemical compositions in Chinese Materia Medica(CMM).

关 键 词：Near infrared spectroscopy two-dimensional correlation spectroscopy ISOPSORALEN Yunkang Oral Liquid spectral assignment 

分 类 号：TP3[自动化与计算机技术—计算机科学与技术]