A novel aquaphotomics based approach for understanding salvianolic acid A conversion reaction with near infrared spectroscopy

Abstract

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, R², 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 R² 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.

Keywords: Aquaphotomics; Near infrared spectroscopy; Transformation reaction; salvianolic acid B.