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

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

doi:10.1142/s1793545815500236

Yanling Pei, Xinyuan Shi + Show 4 more

Open Access

https://doi.org/10.1142/s1793545815500236

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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 [Formula: see text] were 0.9987, 0.9970 and 0.9982. The coefficient of determination in cross validation [Formula: see text] were 0.9985, 0.9921 and 0.9982. The coefficient of determination in prediction [Formula: see text] 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).

Highlights

Critical quality attribute (CQA) assessment has been highly regarded by International Conference on Harmonization of Technical Requirements for Registration of Pharmaceuticals for Human Use (ICH) and Food and Drug Administration (FDA) in pharmaceutical manufacture process
The results showed that optimal model was achieved by synergy interval partial least squares (siPLS) with selected spectral subintervals.[15]
Our results proposed that deuterated chloroform was a good solvent for Near infrared (NIR) spectral assignment of Isopsoralen

Summary

Introduction

Critical quality attribute (CQA) assessment has been highly regarded by International Conference on Harmonization of Technical Requirements for Registration of Pharmaceuticals for Human Use (ICH) and Food and Drug Administration (FDA) in pharmaceutical manufacture process. The NIR wavelength is from 780 to 2500 nm. In this area, the main vibrations of functional groups including a hydrogen atom are observed, such as –CH, –NH, – OH and –SH bonds.[1] For the past few years, NIR has become a powerful analytical technique in quantitative and qualitative analysis.[2] It provided useful functions across a range of application areas, such as pharmacy, chemical industry, food and petroleumeld.[3,4]

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