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dc.contributor.authorCalvo‐Castro, Jesus
dc.contributor.authorTchakounte, Steve N.
dc.contributor.authorGuarino, Valentina
dc.contributor.authorAhmed, Adeel A.
dc.contributor.authorStair, Jacqueline L.
dc.date.accessioned2022-05-27T10:30:02Z
dc.date.available2022-05-27T10:30:02Z
dc.date.issued2022-05-23
dc.identifier.citationCalvo‐Castro , J , Tchakounte , S N , Guarino , V , Ahmed , A A & Stair , J L 2022 , ' Flipped detection of psychoactive substances in complex mixtures using handheld Raman spectroscopy coupled to chemometrics ' , Journal of Raman Spectroscopy . https://doi.org/10.1002/jrs.6372
dc.identifier.issn0377-0486
dc.identifier.otherJisc: 339058
dc.identifier.otherJisc: 339058
dc.identifier.otherpublisher-id: jrs6372
dc.identifier.otherORCID: /0000-0003-1031-8648/work/113668870
dc.identifier.urihttp://hdl.handle.net/2299/25532
dc.description© 2022 The Authors. Journal of Raman Spectroscopy published by John Wiley & Sons Ltd. This is an open access article under the terms of the Creative Commons Attribution-Non Commercial-No Derivatives. https://creativecommons.org/licenses/by-nc-nd/4.0/
dc.description.abstractNew psychoactive substance (NPS) misuse represents a critical social and health problem. Herein, a novel flipped approach is presented for the detection of psychoactive substances in complex mixtures using portable Raman spectroscopy. This consists firstly of evaluating the spectral dissimilarities of an NPS product to its constituent adulterants followed by detection of the NPS by means of key spectral signatures. To demonstrate it, three structurally diverse NPS and four commonly used adulterants were selected. A Design‐of‐Experiments guided approach was employed to determine the composition of simulate street samples, ranging from binary to quinary mixtures of varying concentrations. Spectra were acquired for all mixtures using a portable Raman spectrometer and examined using projection analysis on model systems, developed via principal component analysis using reference materials. For all 21 mixtures investigated, the innovative ‘flipped’ methodology resulted in isolated and unequivocal detection of the NPS. Interestingly, the NPS signatures were consistent across all mixtures investigated and were 1712, 1000, and 777/1022 cm−1 for 5F‐PB‐22, phenibut, and N‐Me‐2‐AI containing samples, respectively. Thus indicating that the developed model systems could be applicable to structural analogs. NPS were detected to concentrations as low as 6.0% w/w. This flipped methodology was benchmarked to the instrument's output algorithms and outperformed these in terms of NPS detection, particularly for low concentration ternary and quinary mixtures. As a result, this study represents a critical change in the conceptualization of novel approaches for the detection of psychoactive substances and further denotes a blueprint for the development of detection methodologies of target analytes in complex mixtures.en
dc.format.extent17
dc.format.extent3378594
dc.language.isoeng
dc.relation.ispartofJournal of Raman Spectroscopy
dc.subjectRESEARCH ARTICLE
dc.subjectRESEARCH ARTICLES
dc.subjectchemometrics
dc.subjectcomplex mixtures
dc.subjectdesign‐of‐experiments
dc.subjectnew psychoactive substances (NPS)
dc.subjectRaman spectroscopy
dc.titleFlipped detection of psychoactive substances in complex mixtures using handheld Raman spectroscopy coupled to chemometricsen
dc.contributor.institutionCentre for Research into Topical Drug Delivery and Toxicology
dc.contributor.institutionDepartment of Clinical, Pharmaceutical and Biological Science
dc.contributor.institutionSchool of Life and Medical Sciences
dc.contributor.institutionDepartment of Clinical and Pharmaceutical Sciences
dc.contributor.institutionPsychopharmacology, Drug Misuse and Novel Psychoactive Substances Unit
dc.contributor.institutionCentre for Health Services and Clinical Research
dc.contributor.institutionDepartment of Pharmacy, Pharmacology and Postgraduate Medicine
dc.contributor.institutionCentre for Hazard Detection and Protection Research
dc.contributor.institutionNanopharmaceutics
dc.contributor.institutionCentre for Research in Mechanisms of Disease and Drug Discovery
dc.description.statusPeer reviewed
rioxxterms.versionofrecord10.1002/jrs.6372
rioxxterms.typeJournal Article/Review
herts.preservation.rarelyaccessedtrue


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