{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T04:48:05Z","timestamp":1787028485612,"version":"build-2736575974"},"reference-count":32,"publisher":"MDPI AG","issue":"18","license":[{"start":{"date-parts":[[2022,9,7]],"date-time":"2022-09-07T00:00:00Z","timestamp":1662508800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Zhejiang Province","award":["2021C02022"],"award-info":[{"award-number":["2021C02022"]}]},{"name":"Zhejiang Province","award":["2020C02017"],"award-info":[{"award-number":["2020C02017"]}]},{"name":"Zhejiang Province","award":["2019C02012"],"award-info":[{"award-number":["2019C02012"]}]},{"name":"Zhejiang Province","award":["2021M692808"],"award-info":[{"award-number":["2021M692808"]}]},{"name":"China Postdoctoral Science Foundation","award":["2021C02022"],"award-info":[{"award-number":["2021C02022"]}]},{"name":"China Postdoctoral Science Foundation","award":["2020C02017"],"award-info":[{"award-number":["2020C02017"]}]},{"name":"China Postdoctoral Science Foundation","award":["2019C02012"],"award-info":[{"award-number":["2019C02012"]}]},{"name":"China Postdoctoral Science Foundation","award":["2021M692808"],"award-info":[{"award-number":["2021M692808"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>Fentanyl is a potent opioid analgesic with high bioavailability. It is the leading cause of drug addiction and overdose death. To better control the abuse of fentanyl and its derivatives, it is crucial to develop rapid and sensitive detection methods. However, fentanyl-related substrates undergo similar molecular structures resulting in similar properties, which are difficult to be identified by conventional spectroscopic methods. In this work, a method for the automatic identification of 8 fentanyl-related substances with similar spectral characteristics was developed using terahertz (THz) spectroscopy coupled with density functional theory (DFT) and spectral similarity mapping (SSM). To characterize the THz fingerprints of these fentanyl-related samples more accurately, the method of baseline estimation and denoising with sparsity was performed before revealing the unique molecular dynamics of each substance by DFT. The SSM method was proposed to identify these fentanyl analogs based on weighted spectral cosine\u2013cross similarity and fingerprint discrete Fr\u00e9chet distance, generating a matching list by stepwise searching the entire spectral database. The top matched list returned the identification results of the target fentanyl analogs with accuracies of 94.48~99.33%. Results from this work provide algorithms\u2019 increased reliability, which serves as an artificial intelligence-based tool for high-precision fentanyl analysis in real-world samples.<\/jats:p>","DOI":"10.3390\/ijms231810321","type":"journal-article","created":{"date-parts":[[2022,9,7]],"date-time":"2022-09-07T20:52:03Z","timestamp":1662583923000},"page":"10321","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["High-Precision Automatic Identification of Fentanyl-Related Drugs by Terahertz Spectroscopy with Molecular Dynamics Simulation and Spectral Similarity Mapping"],"prefix":"10.3390","volume":"23","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5748-8372","authenticated-orcid":false,"given":"Fangfang","family":"Qu","sequence":"first","affiliation":[{"name":"College of Biosystems Engineering and Food Science, Zhejiang University, Hangzhou 310058, China"},{"name":"College of Mechanical and Electrical Engineering, Fujian Agriculture and Forestry University, Fuzhou 310002, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lei","family":"Lin","sequence":"additional","affiliation":[{"name":"College of Biosystems Engineering and Food Science, Zhejiang University, Hangzhou 310058, China"},{"name":"Key Laboratory of Spectroscopy Sensing, Ministry of Agriculture and Rural Affairs, Hangzhou 310058, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pengcheng","family":"Nie","sequence":"additional","affiliation":[{"name":"College of Biosystems Engineering and Food Science, Zhejiang University, Hangzhou 310058, China"},{"name":"Key Laboratory of Spectroscopy Sensing, Ministry of Agriculture and Rural Affairs, Hangzhou 310058, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2486-8325","authenticated-orcid":false,"given":"Zhengyan","family":"Xia","sequence":"additional","affiliation":[{"name":"School of Medicine, Zhejiang University City College, Hangzhou 310015, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,9,7]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"153","DOI":"10.1007\/BF01262807","article-title":"Crystal and Molecular-Structure of N-[1-(2-Phenylethyl)-4-Piperidinylium]-N-Phenylpropanamide (Fentanyl) Citrate-Toluene Solvate","volume":"9","author":"Peeters","year":"1979","journal-title":"J. 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