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Article

Terahertz Spectroscopy and Density Functional Theory for Non-Destructive Analysis of Anticoagulant Warfarin

by
Jiawei Li
1,†,
Cong Zhang
2,3,†,
Xiaohui Wang
2,3,
Jinjing Zhang
1,
Hanwen Liu
1 and
Xu Wu
1,4,5,*
1
Shanghai Key Laboratory of Modern Optical System, Terahertz Technology Innovation Research Institute, School of Optical-Electrical and Computer Engineering, University of Shanghai for Science and Technology, Shanghai 200093, China
2
Laboratory of Chemical Biology, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China
3
School of Applied Chemistry and Engineering, University of Science and Technology of China, Hefei 230026, China
4
Shanghai Institute of Intelligent Science and Technology, Tongji University, Shanghai 200092, China
5
Hainan Institute, East China Normal University, Sanya 572025, China
*
Author to whom correspondence should be addressed.
†
These authors contributed equally to this work.
Molecules 2025, 30(8), 1791; https://doi.org/10.3390/molecules30081791
Submission received: 4 March 2025 / Revised: 25 March 2025 / Accepted: 11 April 2025 / Published: 16 April 2025
(This article belongs to the Special Issue Molecular Spectroscopy in Applied Chemistry)
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Abstract

Pharmaceutical quality control plays a critical role in safeguarding patient safety and ensuring therapeutic efficacy. However, conventional analytical methods are often hindered by laborious procedures and complex chemical preparation requirements. This study presents a rapid, non-destructive pharmaceutical analysis approach by introducing terahertz spectroscopy for the dual-parametric detection of the anticoagulant warfarin. Characteristic absorption peaks of warfarin within the 4–10 THz range were experimentally identified and theoretically resolved through density functional theory calculations, employing both single-molecule and unit cell models. Furthermore, three strong absorption peaks were selected to construct multivariate regression models correlating spectral parameters (peak intensity and area) with warfarin weight, achieving a detection limit of 0.641 mg within a 5 min analytical workflow. This approach enables simultaneous molecular fingerprint identification and quantitative determination without chemical modification, meeting the requirements for the rapid screening of active pharmaceutical ingredients.
Keywords: terahertz spectroscopy; DFT calculation; warfarin; pharmaceutical quality control; qualitative identification; quantitative detection terahertz spectroscopy; DFT calculation; warfarin; pharmaceutical quality control; qualitative identification; quantitative detection

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MDPI and ACS Style

Li, J.; Zhang, C.; Wang, X.; Zhang, J.; Liu, H.; Wu, X. Terahertz Spectroscopy and Density Functional Theory for Non-Destructive Analysis of Anticoagulant Warfarin. Molecules 2025, 30, 1791. https://doi.org/10.3390/molecules30081791

AMA Style

Li J, Zhang C, Wang X, Zhang J, Liu H, Wu X. Terahertz Spectroscopy and Density Functional Theory for Non-Destructive Analysis of Anticoagulant Warfarin. Molecules. 2025; 30(8):1791. https://doi.org/10.3390/molecules30081791

Chicago/Turabian Style

Li, Jiawei, Cong Zhang, Xiaohui Wang, Jinjing Zhang, Hanwen Liu, and Xu Wu. 2025. "Terahertz Spectroscopy and Density Functional Theory for Non-Destructive Analysis of Anticoagulant Warfarin" Molecules 30, no. 8: 1791. https://doi.org/10.3390/molecules30081791

APA Style

Li, J., Zhang, C., Wang, X., Zhang, J., Liu, H., & Wu, X. (2025). Terahertz Spectroscopy and Density Functional Theory for Non-Destructive Analysis of Anticoagulant Warfarin. Molecules, 30(8), 1791. https://doi.org/10.3390/molecules30081791

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