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

Yanling Pei; Zhisheng Wu; Xinyuan Shi; Xiaoning Pan; Yanfang Peng; Yanjiang Qiao

doi:doi:10.1142/s1793545815500236

Journal of Innovative Optical Health Sciences, 2015, 8 (6): 1550023, Published Online: Jul. 15, 2020

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

论文大纲

Yanling Pei ^1,2,3Zhisheng Wu ^1,2,3,*Xinyuan Shi ^1,2,3Xiaoning Pan ^1,2,3Yanfang Peng ^1,2,3Yanjiang Qiao ^1,2,3

Author Affiliations

¹ Beijing University of Chinese Medicine, Beijing, P. R. China 100102

² Beijing Key Laboratory for Basic and Development Research on Chinese Medicine, Beijing, P. R. China 100102

³ Key Laboratory of TCM-Information Engineer of State Administration of TCM, Beijing, P. R. China 100102

Near infrared spectroscopy two-dimensional correlation spectroscopy Isopsoralen Yunkang Oral Liquid spectral assignment

Abstract

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 (R2cal) were 0.9987, 0.9970 and 0.9982. The coefficient of determination in cross validation (R2val) were 0.9985, 0.9921 and 0.9982. The coefficient of determination in prediction(R2pre) 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).

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Yanling Pei, Zhisheng Wu, Xinyuan Shi, Xiaoning Pan, Yanfang Peng, Yanjiang Qiao. NIR assignment of isopsoralen by 2D-COS technology and model application in Yunkang Oral Liquid[J]. Journal of Innovative Optical Health Sciences, 2015, 8(6): 1550023.

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

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