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Traditional detection methods often fail to accurately identify these complex chemicals, particularly when they are mixed. Accordingly, Herein, an advanced density functional theory spectroscopy integrated identification method (D\u2010SIIM) comprising a combination of experimental and theoretical analyses is introduced. D\u2010SIIM is helpful in correcting the erroneous information provided by gas chromatography\u2013mass spectrometry during the analysis of a mixture of three synthetic drug stimulants. Furthermore, the application of a denoising mechanism to the experimental Raman data considerably aligns experimental results with theoretical predictions, thereby augmenting the accuracy and reliability of D\u2010SIIM. Moreover, the potential of employing hyperpolarized nuclear magnetic resonance (NMR) spectroscopy to enhance NMR signals at low concentrations is explored. Current approach provides a robust and adaptable framework for identifying synthetic drugs in complex mixtures and will play critical roles in forensic investigations and drug enforcement strategies.<\/jats:p>","DOI":"10.1002\/aisy.202500111","type":"journal-article","created":{"date-parts":[[2025,3,14]],"date-time":"2025-03-14T18:09:01Z","timestamp":1741975741000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Density Functional Theory\u2013Spectroscopy Integrated Identification Method Encompassing Experimental and Theoretical Analyses for Designer Drug Stimulants"],"prefix":"10.1002","volume":"7","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-1485-7235","authenticated-orcid":false,"given":"Keunhong","family":"Jeong","sequence":"first","affiliation":[{"name":"Department of Physics and Chemistry Korea Military Academy  Seoul 01805 South Korea"}]},{"given":"Youngjoon","family":"Jeon","sequence":"additional","affiliation":[{"name":"Department of Civil Engineering and Environmental Sciences Korea Military Academy  Seoul 01805 South Korea"}]},{"given":"Sein","family":"Min","sequence":"additional","affiliation":[{"name":"Department of Chemistry Seoul Women's University  Seoul 01797 South Korea"}]},{"given":"Tae In","family":"Ryu","sequence":"additional","affiliation":[{"name":"Accident Coordination and Training Division National Institute of Chemical Safety  Cheongju 28164 South Korea"}]},{"given":"Young Wook","family":"Yoon","sequence":"additional","affiliation":[{"name":"Accident Coordination and Training Division National Institute of Chemical Safety  Cheongju 28164 South Korea"}]},{"given":"Yoonjae","family":"Cho","sequence":"additional","affiliation":[{"name":"Accident Coordination and Training Division National Institute of Chemical Safety  Cheongju 28164 South Korea"}]},{"given":"Seung\u2010Ryul","family":"Hwang","sequence":"additional","affiliation":[{"name":"Accident Coordination and Training Division National Institute of Chemical Safety  Cheongju 28164 South Korea"}]},{"given":"Hye Jin","family":"Jeong","sequence":"additional","affiliation":[{"name":"Department of Physics and Chemistry Korea Military Academy  Seoul 01805 South Korea"}]},{"given":"Sung Soo","family":"Kim","sequence":"additional","affiliation":[{"name":"School of Energy Systems Engineering Chung\u2010Ang University  Seoul 06974 South Korea"}]}],"member":"311","published-online":{"date-parts":[[2025,3,14]]},"reference":[{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.1186\/s13722-015-0024-7"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.1177\/2045125320967197"},{"key":"e_1_2_10_4_1","doi-asserted-by":"publisher","DOI":"10.3390\/ijerph20054628"},{"key":"e_1_2_10_5_1","doi-asserted-by":"publisher","DOI":"10.17352\/fst.000004"},{"key":"e_1_2_10_6_1","doi-asserted-by":"publisher","DOI":"10.1093\/ajcp\/aqx138"},{"key":"e_1_2_10_7_1","first-page":"6","volume":"17","author":"Hsu M. 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