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NIR Band Assignment of Tanshinone ⅡA and Cryptotanshinone by
2D-COS Technology and Model Application Tanshinone Extract |
PENG Yan-fang1, WANG Jun1, WU Zhi-sheng2*, LIU Xiao-na3, QIAO Yan-jiang2* |
1. Pharmacy Faculty, Hubei University of Chinese Medicine, Wuhan 430065, China
2. School of Chinese Materia, Beijing University of Chinese Medicine, Beijing 100029, China
3. College of Integrated Traditional Chinese Medicine and Wastern Medicine, Binzhou Medical University, Yantai 264003, China
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Abstract The near-infrared (NIR) band assignment of Tanshinone ⅡA and Cryptotanshinone were performed by 2D-COS technique in deuterated chloroform. According to the two-dimensional synchronous slice spectra of Tanshinone ⅡA and Cryptotanshinone, Tanshinone ⅡA and Cryptotanshinone have characteristic absorption at 1 600~1 800, 1 900~2 230, and 2 300~2 400 nm. Tanshinone ⅡA has characteristic bands at 1 640 and 2 140 nm which connected with the first double-frequency and combination frequency of furan ring double bond. 1 696 nm was the second double-frequency of methyl stretching vibration in Tanshinone ⅡA and Cryptotanshinone molecules, the absorption at 1 726 and 1 740 nm were the second double-frequency of Tanshinone ⅡA and Cryptotanshinone which connected with cyclohexene methylene stretching vibration, 2 146 and 2 220 nm were the combined frequency of Tanshinone ⅡA and Cryptotanshinone which linked with benzene ring C—C and C—H stretching vibration, a series of peaks at 2 300~2 400 nm were the combination frequencies of stretching vibration and bending vibration of methyl in Tanshinone ⅡA and Cryptotanshinone molecules. Taking Tanshinone Extract as a carrier, the characteristic band by 2D-COS and the band by synergy interval Partial Least Squares (SiPLS) were used to establish Partial Least Square (PLS) quantitative models. The coefficients of determination R2 were all greater than 0.9, the Root Mean of Square Error of Calibration (RMSEC) and Root Mean of Square Error of Cross-Validation (RMSECV), and the Root Mean of Square Error of Prediction (RMSEP) were very small. The results showed that the PLS model established by 2D-COS and SiPLS were both good. The quantitative model based on the 2D-COS technique was explanatory. 2D-COS can be used to analyze the characteristic absorption connected with a structural differences. The simultaneous quantitative determination of structural analogues can be realized in the same band.
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Received: 2021-04-09
Accepted: 2021-05-18
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Corresponding Authors:
WU Zhi-sheng, QIAO Yan-jiang
E-mail: yjqiao@263.net; wzs@bucm.edu.cn
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