Objective: To develop an in situ, nondestructive approach for simultaneously acquiring overall structural and intermolecular interaction information of multiple components in complex aqueous mixtures without sample separation. Methods: In this paper, attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) was utilized to detect and analyze the juice and decoction (clinical application forms) of different processed products of a traditional Chinese medicine (TCM)—Rehmanniae Radix (Dihuang in Chinese). By the analysis of IR and the second derivative IR (SD-IR) spectra, the spectral structure information of water, organic acid, stachyose, glucose, galactose, fructose, manninotriose, amino acid and protein in the mixture system was extracted through non separation fingerprint characteristic. Results: A large number of in situ dynamic tracked IR spectra, obtained by ATR-FTIR and TimeBase software, were used to excavate the changes of absorption peak intensity (structural analysis) and diffusion velocity (time resolution) in the process of liquid adsorption-diffusion. The results indicated the coexistence of free hydroxyl groups, intermolecular hydrogen bonds, and intramolecular hydrogen bonds, analyzed by two-dimensional correlation infrared spectroscopy (2DCOS-IR), confirming their complex and dynamic hydrogen-bonding network structures. Furthermore, spectral analysis revealed interactions among the various active components in the mixtures, providing a microstructural basis for interpreting their holistic effects. Conclusion: This study provided a theoretical basis for the efficacy and pharmacologic mechanism of different processed forms of TCM from the perspective of physical chemistry. Also, it discussed how to carry out nondestructive and in situ dynamic tracking of complex mixture aqueous solution system, and how to study the timeliness, synergy and interaction of samples.
关键词:
ATR-FTIR;复杂混合物水溶液;动态跟踪;氢键;成分之间的相互作用;方法论;整体分析;中医药
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Project Supported:
Thanks to Dr Isao Noda, the founder of two-dimensional correlation analysis. Thanks to the two-dimensional correlation infrared spectroscopy software provided by the analysis center of Tsinghua University. Thanks to Master Qiwei Huangfu, who from an old and well-known medical family, for providing us standard samples of RR. This work was funded by Jiansheng Fresh Herb Medicine (No. JSYY-20200103-055).
Lingyu Han a,, Qun Zhou b,, Hang Yin a, b, Suqin Sun b. A methodological approach for complex mixture aqueous solution analysis by ATR-FTIR spectroscopy[J]. Chinese Herbal Medicines (CHM),2026,18(2):439-451
