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A methodological approach for complex mixture aqueous solution analysis by ATR-FTIR spectroscopy.

Lingyu Han1, Qun Zhou2, Hang Yin1,2

  • 1School of Pharmaceutical Sciences, Tsinghua University, Beijing 100084, China.

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|April 13, 2026
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Summary
This summary is machine-generated.

This study introduces a nondestructive method using attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) to analyze complex aqueous mixtures like traditional Chinese medicine (TCM). The technique reveals structural and interaction information of multiple components without sample separation.

Keywords:
ATR-FTIRcomplex mixture aqueous solutiondynamic trackinghydrogen bondinteraction between componentsmethodological approachoverall analysistraditional Chinese medicine

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Area of Science:

  • Analytical Chemistry
  • Physical Chemistry
  • Spectroscopy

Background:

  • Traditional Chinese Medicine (TCM) formulations involve complex aqueous mixtures.
  • Understanding the structural and interactive properties of these mixtures is crucial for elucidating their efficacy and mechanisms.
  • Existing methods often require sample separation, limiting in situ analysis.

Purpose of the Study:

  • To develop an in situ, nondestructive analytical approach for complex aqueous mixtures.
  • To simultaneously acquire structural and intermolecular interaction information of multiple components.
  • To analyze processed forms of Rehmanniae Radix (Dihuang).

Main Methods:

  • Attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) was employed.
  • Analysis of infrared (IR) and second derivative IR (SD-IR) spectra.
  • In situ dynamic tracking of spectra using ATR-FTIR and TimeBase software.
  • Two-dimensional correlation infrared spectroscopy (2DCOS-IR) for hydrogen bonding analysis.

Main Results:

  • Spectral information of water, organic acids, sugars, amino acids, and proteins was extracted without separation.
  • Complex and dynamic hydrogen-bonding network structures were identified.
  • Interactions among various active components in the mixtures were revealed.
  • Changes in absorption peak intensity and diffusion velocity were tracked.

Conclusions:

  • The study provides a physical chemistry perspective on the efficacy and mechanisms of processed TCM.
  • A method for nondestructive, in situ dynamic tracking of complex aqueous mixtures was established.
  • The approach facilitates the study of timeliness, synergy, and interactions within samples.