Terahertz Spectroscopy and Density Functional Theory for Non-Destructive Analysis of Anticoagulant Warfarin
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 pharm...
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| Language: | English |
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MDPI AG
2025-04-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/30/8/1791 |
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| author | Jiawei Li Cong Zhang Xiaohui Wang Jinjing Zhang Hanwen Liu Xu Wu |
| author_facet | Jiawei Li Cong Zhang Xiaohui Wang Jinjing Zhang Hanwen Liu Xu Wu |
| author_sort | Jiawei Li |
| collection | DOAJ |
| description | 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. |
| format | Article |
| id | doaj-art-72ac049018524b91b86dcb8e1687f2a0 |
| institution | DOAJ |
| issn | 1420-3049 |
| language | English |
| publishDate | 2025-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj-art-72ac049018524b91b86dcb8e1687f2a02025-08-20T03:13:48ZengMDPI AGMolecules1420-30492025-04-01308179110.3390/molecules30081791Terahertz Spectroscopy and Density Functional Theory for Non-Destructive Analysis of Anticoagulant WarfarinJiawei Li0Cong Zhang1Xiaohui Wang2Jinjing Zhang3Hanwen Liu4Xu Wu5Shanghai 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, ChinaLaboratory of Chemical Biology, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, ChinaLaboratory of Chemical Biology, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, ChinaShanghai 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, ChinaShanghai 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, ChinaShanghai 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, ChinaPharmaceutical 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.https://www.mdpi.com/1420-3049/30/8/1791terahertz spectroscopyDFT calculationwarfarinpharmaceutical quality controlqualitative identificationquantitative detection |
| spellingShingle | Jiawei Li Cong Zhang Xiaohui Wang Jinjing Zhang Hanwen Liu Xu Wu Terahertz Spectroscopy and Density Functional Theory for Non-Destructive Analysis of Anticoagulant Warfarin Molecules terahertz spectroscopy DFT calculation warfarin pharmaceutical quality control qualitative identification quantitative detection |
| title | Terahertz Spectroscopy and Density Functional Theory for Non-Destructive Analysis of Anticoagulant Warfarin |
| title_full | Terahertz Spectroscopy and Density Functional Theory for Non-Destructive Analysis of Anticoagulant Warfarin |
| title_fullStr | Terahertz Spectroscopy and Density Functional Theory for Non-Destructive Analysis of Anticoagulant Warfarin |
| title_full_unstemmed | Terahertz Spectroscopy and Density Functional Theory for Non-Destructive Analysis of Anticoagulant Warfarin |
| title_short | Terahertz Spectroscopy and Density Functional Theory for Non-Destructive Analysis of Anticoagulant Warfarin |
| title_sort | terahertz spectroscopy and density functional theory for non destructive analysis of anticoagulant warfarin |
| topic | terahertz spectroscopy DFT calculation warfarin pharmaceutical quality control qualitative identification quantitative detection |
| url | https://www.mdpi.com/1420-3049/30/8/1791 |
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