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dc.contributor.authorCalvo-Castro, Jesus
dc.contributor.authorGuirguis, Amira
dc.contributor.authorSamaras, Eleftherios
dc.contributor.authorZloh, Mire
dc.contributor.authorKirton, Stewart
dc.contributor.authorStair, Jacqueline
dc.date.accessioned2018-09-19T09:41:35Z
dc.date.available2018-09-19T09:41:35Z
dc.date.issued2018-09-12
dc.identifier.citationCalvo-Castro , J , Guirguis , A , Samaras , E , Zloh , M , Kirton , S & Stair , J 2018 , ' Detection of Newly Emerging Psychoactive Substances Using Raman Spectroscopy and Chemometrics ' , RSC Advances , vol. 8 , no. 56 , pp. 31924-31933 . https://doi.org/10.1039/C8RA05847D
dc.identifier.issn2046-2069
dc.identifier.otherPURE: 15284477
dc.identifier.otherPURE UUID: 0bf6134b-ae8e-4f76-8a6c-bcac2261a927
dc.identifier.otherScopus: 85053710695
dc.identifier.otherORCID: /0000-0001-8255-0660/work/62748669
dc.identifier.otherORCID: /0000-0003-1031-8648/work/62751022
dc.identifier.urihttp://hdl.handle.net/2299/20618
dc.description.abstractA novel approach for the identification of New Psychoactive Substances (NPS) by means of Raman spectroscopy coupled with Principal Components Analysis (PCA) employing the largest dataset of NPS reference materials to date is reported here. Fifty three NPS were selected as a structurally diverse subset from an original dataset of 478 NPS compounds. The Raman spectral profiles were experimentally acquired for all 53 substances, evaluated using a number of pre-processing techniques, and used to generate a PCA model. The optimum model system used a relatively narrow spectral range (1300 -1750 cm-1) and accounted for 37% of the variance in the dataset using the first three principal components, despite the large structural diversity inherent in the NPS subset. Nonetheless, structurally similar NPS (i.e., the synthetic cannabinoids FDU-PB-22 & NM-2201) grouped together in the PCA model based on their Raman spectral profiles, while NPS with different chemical scaffolds (i.e., the benzodiazepine flubromazolam and the cathinone -PBT) were well delineated, occupying markedly different areas of the three-dimensional scores plot. Classification of NPS based on their Raman spectra (i.e., chemical scaffolds) using the PCA model was further investigated. NPS that were present in the initial dataset of 478 NPS but were not part of the selected 53 training set (validation set) were observed to be closely aligned to structurally similar NPS within the generated model system in all cases. Furthermore, NPS that were not present in the original dataset of 478 NPS (test set) were also shown to group as expected in the model (i.e., methamphetamine and N-ethylamphetamine). This indicates that, for the first time, a model system can be applied to potential ‘unknown’ psychoactive substances, which are new to the market and absent from existing chemical libraries, to identify key structural features to make a preliminary classification. Consequently, it is anticipated that this study will be of interest to the broad scientific audience working with large structurally diverse chemical datasets and particularly to law enforcement agencies and associated scientific analytical bodies worldwide investigating the development of novel identification methodologies for psychoactive substances.en
dc.format.extent10
dc.language.isoeng
dc.relation.ispartofRSC Advances
dc.rightsOpen
dc.subjectChemistry(all)
dc.subjectChemical Engineering(all)
dc.titleDetection of Newly Emerging Psychoactive Substances Using Raman Spectroscopy and Chemometricsen
dc.contributor.institutionCentre for Health Services and Clinical Research
dc.contributor.institutionPsychopharmacology, Drug Misuse and Novel Psychoactive Substances Unit
dc.contributor.institutionSchool of Life and Medical Sciences
dc.contributor.institutionMedicinal and Analytical Chemistry
dc.contributor.institutionNatural Product Chemistry and Drug Design
dc.contributor.institutionCentre for Research into Topical Drug Delivery and Toxicology
dc.contributor.institutionCentre for Hazard Detection and Protection Research
dc.contributor.institutionNanopharmaceutics
dc.contributor.institutionCentre for Clinical Practice, Safe Medicines and Drug Misuse Research
dc.contributor.institutionDepartment of Clinical and Pharmaceutical Sciences
dc.description.statusPeer reviewed
dc.identifier.urlhttp://www.scopus.com/inward/record.url?scp=85053710695&partnerID=8YFLogxK
dc.relation.schoolSchool of Life and Medical Sciences
dcterms.dateAccepted2018-09-12
rioxxterms.versionVoR
rioxxterms.versionofrecordhttps://doi.org/10.1039/C8RA05847D
rioxxterms.licenseref.urihttp://creativecommons.org/licenses/by-nc/4.0/
rioxxterms.typeJournal Article/Review
herts.preservation.rarelyaccessedtrue
herts.rights.accesstypeOpen


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