Dong Xiaoxiao, Chen Zeqi, Pan Jianyang, Qu Haibin
Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, China.
Pharmaceutical Informatics Institute, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, China; Innovation Center in Zhejiang University, State Key Laboratory of Component-Based Chinese Medicine, Hangzhou 310058, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2022 Jul 5;275:121182. doi: 10.1016/j.saa.2022.121182. Epub 2022 Mar 25.
As a fast and non-destructive detection method, near infrared spectroscopy, mainly containing overtones and combinations, can be used to quantify the components with a concentration of ≥ 1% in the analytical sample. Aquaphotomics uses the characteristic that the water structure changes with the addition of solute, which is reflected in the region of the water spectrum. Thus, it provides the possibility to unlock the information hidden in the spectrum. In our work, near infrared spectroscopy combined with aquaphotomics was used to quantify aqueous solution containing salvianolic acid B. It has shown that the aquaphotomics approach accurately quantifies the aqueous solution's salvianolic acid from 0.51 mg/mL to 25.86 mg/mL. The obtained RMSEP, R, RPD, and MRE of prediction were 0.52 mg/mL, 0.995, 14.88 and 4.74%, respectively. For the salvianolic acid A reaction solution, the predicted R was 0.93, RMSEC was 0.85 mg/mL, and RMSEP was 0.82. The results of this study supported the concept of aquaphotomics, and the aquaphotomics approach was successfully applied in the reaction system of salvianolic acid A at 120 °C. This method was conducive to understanding the reaction and improving the accuracy of the quantitative model. It is a rapid and accurate alternative for analysis and measurement of transformation reactions at high temperature and high pressure, even for the substance with a concentration of less than 5 mg/mL.
作为一种快速且无损的检测方法，近红外光谱主要包含倍频和组合频，可用于定量分析样品中浓度≥1%的成分。水相光组学利用了水结构随溶质添加而变化的特性，这在水光谱区域有所体现。因此，它为解锁光谱中隐藏的信息提供了可能性。在我们的工作中，近红外光谱结合水相光组学被用于定量含有丹酚酸B的水溶液。结果表明，水相光组学方法能够准确地对浓度从0.51 mg/mL至25.86 mg/mL的水溶液中的丹酚酸进行定量。预测得到的RMSEP、R、RPD和MRE分别为0.52 mg/mL、0.995、14.88和4.74%。对于丹酚酸A反应溶液，预测的R为0.93，RMSEC为0.85 mg/mL，RMSEP为0.82。本研究结果支持了水相光组学的概念，并且水相光组学方法成功应用于120℃下丹酚酸A的反应体系。该方法有助于理解反应过程并提高定量模型的准确性。它是一种快速准确的替代方法，可用于高温高压下转化反应的分析和测量，即使对于浓度低于5 mg/mL的物质也是如此。
