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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\u201310 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.<\/jats:p>","DOI":"10.3390\/molecules30081791","type":"journal-article","created":{"date-parts":[[2025,4,16]],"date-time":"2025-04-16T10:04:56Z","timestamp":1744797896000},"page":"1791","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":5,"title":["Terahertz Spectroscopy and Density Functional Theory for Non-Destructive Analysis of Anticoagulant Warfarin"],"prefix":"10.3390","volume":"30","author":[{"given":"Jiawei","family":"Li","sequence":"first","affiliation":[{"name":"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"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Cong","family":"Zhang","sequence":"additional","affiliation":[{"name":"Laboratory of Chemical Biology, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China"},{"name":"School of Applied Chemistry and Engineering, University of Science and Technology of China, Hefei 230026, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3415-5612","authenticated-orcid":false,"given":"Xiaohui","family":"Wang","sequence":"additional","affiliation":[{"name":"Laboratory of Chemical Biology, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China"},{"name":"School of Applied Chemistry and Engineering, University of Science and Technology of China, Hefei 230026, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0000-0052-5315","authenticated-orcid":false,"given":"Jinjing","family":"Zhang","sequence":"additional","affiliation":[{"name":"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"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hanwen","family":"Liu","sequence":"additional","affiliation":[{"name":"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"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4180-9546","authenticated-orcid":false,"given":"Xu","family":"Wu","sequence":"additional","affiliation":[{"name":"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"},{"name":"Shanghai Institute of Intelligent Science and Technology, Tongji University, Shanghai 200092, China"},{"name":"Hainan Institute, East China Normal University, Sanya 572025, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2025,4,16]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"163","DOI":"10.1016\/j.talanta.2018.12.005","article-title":"Benchtop low-field 1H Nuclear Magnetic Resonance for detecting falsified medicines","volume":"196","author":"Assemat","year":"2019","journal-title":"Talanta"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"442","DOI":"10.1080\/03056244.2018.1536975","article-title":"Fake drugs: Health, wealth and regulation in Nigeria","volume":"46","author":"Klantschnig","year":"2019","journal-title":"Rev. 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