Spotting isomer mixtures in forensic illicit drug casework with GC–VUV using automated coelution detection and spectral deconvolution
•GC-VUV deconvolution capabilities allow for isomeric mixture detection.•Severe coelution of isomers with very identical spectra is correctly identified.•Coelutions are detected independent of the presence of compounds in the library.•A
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| Veröffentlicht in: | Journal of chromatography. B, Analytical technologies in the biomedical and life sciences Analytical technologies in the biomedical and life sciences, 2021-05, Vol.1173, p.122675-122675, Article 122675 |
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| container_title | Journal of chromatography. B, Analytical technologies in the biomedical and life sciences |
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| creator | Kranenburg, Ruben F. Lukken, Chris K. Schoenmakers, Peter J. van Asten, Arian C. |
| description | •GC-VUV deconvolution capabilities allow for isomeric mixture detection.•Severe coelution of isomers with very identical spectra is correctly identified.•Coelutions are detected independent of the presence of compounds in the library.•A |
| doi_str_mv | 10.1016/j.jchromb.2021.122675 |
| format | Article |
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Analysis of isomeric mixtures is a significant analytical challenge. In the forensic field, for example, over 1000 new psychoactive substances (NPSs), comprising of many closely related and often isomeric varieties, entered the drugs-of-abuse market within the last decade. Unambiguous identification of the isomeric form requires advanced spectroscopic techniques, such as GC-Vacuum Ultraviolet Spectroscopy (GC-VUV). The continuous development of NPSs makes the appearance of a novel compound in case samples a realistic scenario. While several analytical solutions have been presented recently to confidently distinguish NPS isomers, the presence of multiple isomers in a single drug sample is typically not considered. Due to their structural similarities it is possible that a novel NPS coelutes with a known isomer and thus remains undetected. This study investigates the capabilities of VUV spectral deconvolution for peak detection and identification in incompletely resolved drug mixtures. To mimic worst case scenarios, severe coelution was deliberately induced at elevated GC temperatures. The deconvolution software was nevertheless able to correctly detect both substances, even in case of near-identical VUV spectra at almost full coelution. As a next step, spectra were subsequently removed from the reference library to simulate the scenario in which a novel substance was encountered for the first time in forensic case work. However, also in this situation the deconvolution software still detected the coelution. This work shows that a VUV library match score below 0.998 may serve as a warning that a novel substance may be present in a street sample.</description><identifier>ISSN: 1570-0232</identifier><identifier>EISSN: 1873-376X</identifier><identifier>DOI: 10.1016/j.jchromb.2021.122675</identifier><identifier>PMID: 33848800</identifier><language>eng</language><publisher>Netherlands: Elsevier B.V</publisher><subject>Deconvolution ; Designer drugs ; Forensic ; GC–VUV ; Illicit-drug analysis ; Synthetic drugs</subject><ispartof>Journal of chromatography. B, Analytical technologies in the biomedical and life sciences, 2021-05, Vol.1173, p.122675-122675, Article 122675</ispartof><rights>2021 The Author(s)</rights><rights>Copyright © 2021 The Author(s). Published by Elsevier B.V. All rights reserved.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c412t-687ef48459c16ee3dc4c006de9a00b859babdebf1e354b209046cebfb3d739573</citedby><cites>FETCH-LOGICAL-c412t-687ef48459c16ee3dc4c006de9a00b859babdebf1e354b209046cebfb3d739573</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktohtml>$$Uhttps://dx.doi.org/10.1016/j.jchromb.2021.122675$$EHTML$$P50$$Gelsevier$$Hfree_for_read</linktohtml><link.rule.ids>314,777,781,3537,27905,27906,45976</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/33848800$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Kranenburg, Ruben F.</creatorcontrib><creatorcontrib>Lukken, Chris K.</creatorcontrib><creatorcontrib>Schoenmakers, Peter J.</creatorcontrib><creatorcontrib>van Asten, Arian C.</creatorcontrib><title>Spotting isomer mixtures in forensic illicit drug casework with GC–VUV using automated coelution detection and spectral deconvolution</title><title>Journal of chromatography. B, Analytical technologies in the biomedical and life sciences</title><addtitle>J Chromatogr B Analyt Technol Biomed Life Sci</addtitle><description>•GC-VUV deconvolution capabilities allow for isomeric mixture detection.•Severe coelution of isomers with very identical spectra is correctly identified.•Coelutions are detected independent of the presence of compounds in the library.•A < 0.998 match score may serve as a warning that a novel substance is encountered.
Analysis of isomeric mixtures is a significant analytical challenge. In the forensic field, for example, over 1000 new psychoactive substances (NPSs), comprising of many closely related and often isomeric varieties, entered the drugs-of-abuse market within the last decade. Unambiguous identification of the isomeric form requires advanced spectroscopic techniques, such as GC-Vacuum Ultraviolet Spectroscopy (GC-VUV). The continuous development of NPSs makes the appearance of a novel compound in case samples a realistic scenario. While several analytical solutions have been presented recently to confidently distinguish NPS isomers, the presence of multiple isomers in a single drug sample is typically not considered. Due to their structural similarities it is possible that a novel NPS coelutes with a known isomer and thus remains undetected. This study investigates the capabilities of VUV spectral deconvolution for peak detection and identification in incompletely resolved drug mixtures. To mimic worst case scenarios, severe coelution was deliberately induced at elevated GC temperatures. The deconvolution software was nevertheless able to correctly detect both substances, even in case of near-identical VUV spectra at almost full coelution. As a next step, spectra were subsequently removed from the reference library to simulate the scenario in which a novel substance was encountered for the first time in forensic case work. However, also in this situation the deconvolution software still detected the coelution. This work shows that a VUV library match score below 0.998 may serve as a warning that a novel substance may be present in a street sample.</description><subject>Deconvolution</subject><subject>Designer drugs</subject><subject>Forensic</subject><subject>GC–VUV</subject><subject>Illicit-drug analysis</subject><subject>Synthetic drugs</subject><issn>1570-0232</issn><issn>1873-376X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNqFkc9u1DAQxi0EoqXwCCAfuWQZ24mdnBBaQUGqxAFacbMce9J6SeLFdlq4ceMBeEOeBC9ZuHKaP_rNfJr5CHnKYMOAyRe7zc7exDD1Gw6cbRjnUjX3yClrlaiEkp_ul7xRUAEX_IQ8SmkHwBQo8ZCcCNHWbQtwSn582Iec_XxNfQoTRjr5r3mJmKif6RAizslb6sfRW5-pi8s1tSbhXYif6Z3PN_R8--v7z6vLK7qkwxaz5DCZjI7agOOSfZipw4z2T2ZmR9O-FNGMpW3DfBtW6DF5MJgx4ZNjPCOXb15_3L6tLt6fv9u-uqhszXiuZKtwqNu66SyTiMLZ2gJIh50B6Num603vsB8YiqbuOXRQS1vqXjglukaJM_J83buP4cuCKevJJ4vjaGYMS9K8YVwJIWtZ0GZFbQwpRRz0PvrJxG-agT54oHf66IE-eKBXD8rcs6PE0k_o_k39fXoBXq4AlkNvPUadrMfZovOx_Ea74P8j8RsnAJ9z</recordid><startdate>20210530</startdate><enddate>20210530</enddate><creator>Kranenburg, Ruben F.</creator><creator>Lukken, Chris K.</creator><creator>Schoenmakers, Peter J.</creator><creator>van Asten, Arian C.</creator><general>Elsevier B.V</general><scope>6I.</scope><scope>AAFTH</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7X8</scope></search><sort><creationdate>20210530</creationdate><title>Spotting isomer mixtures in forensic illicit drug casework with GC–VUV using automated coelution detection and spectral deconvolution</title><author>Kranenburg, Ruben F. ; Lukken, Chris K. ; Schoenmakers, Peter J. ; van Asten, Arian C.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c412t-687ef48459c16ee3dc4c006de9a00b859babdebf1e354b209046cebfb3d739573</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Deconvolution</topic><topic>Designer drugs</topic><topic>Forensic</topic><topic>GC–VUV</topic><topic>Illicit-drug analysis</topic><topic>Synthetic drugs</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Kranenburg, Ruben F.</creatorcontrib><creatorcontrib>Lukken, Chris K.</creatorcontrib><creatorcontrib>Schoenmakers, Peter J.</creatorcontrib><creatorcontrib>van Asten, Arian C.</creatorcontrib><collection>ScienceDirect Open Access Titles</collection><collection>Elsevier:ScienceDirect:Open Access</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of chromatography. B, Analytical technologies in the biomedical and life sciences</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Kranenburg, Ruben F.</au><au>Lukken, Chris K.</au><au>Schoenmakers, Peter J.</au><au>van Asten, Arian C.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Spotting isomer mixtures in forensic illicit drug casework with GC–VUV using automated coelution detection and spectral deconvolution</atitle><jtitle>Journal of chromatography. B, Analytical technologies in the biomedical and life sciences</jtitle><addtitle>J Chromatogr B Analyt Technol Biomed Life Sci</addtitle><date>2021-05-30</date><risdate>2021</risdate><volume>1173</volume><spage>122675</spage><epage>122675</epage><pages>122675-122675</pages><artnum>122675</artnum><issn>1570-0232</issn><eissn>1873-376X</eissn><abstract>•GC-VUV deconvolution capabilities allow for isomeric mixture detection.•Severe coelution of isomers with very identical spectra is correctly identified.•Coelutions are detected independent of the presence of compounds in the library.•A < 0.998 match score may serve as a warning that a novel substance is encountered.
Analysis of isomeric mixtures is a significant analytical challenge. In the forensic field, for example, over 1000 new psychoactive substances (NPSs), comprising of many closely related and often isomeric varieties, entered the drugs-of-abuse market within the last decade. Unambiguous identification of the isomeric form requires advanced spectroscopic techniques, such as GC-Vacuum Ultraviolet Spectroscopy (GC-VUV). The continuous development of NPSs makes the appearance of a novel compound in case samples a realistic scenario. While several analytical solutions have been presented recently to confidently distinguish NPS isomers, the presence of multiple isomers in a single drug sample is typically not considered. Due to their structural similarities it is possible that a novel NPS coelutes with a known isomer and thus remains undetected. This study investigates the capabilities of VUV spectral deconvolution for peak detection and identification in incompletely resolved drug mixtures. To mimic worst case scenarios, severe coelution was deliberately induced at elevated GC temperatures. The deconvolution software was nevertheless able to correctly detect both substances, even in case of near-identical VUV spectra at almost full coelution. As a next step, spectra were subsequently removed from the reference library to simulate the scenario in which a novel substance was encountered for the first time in forensic case work. However, also in this situation the deconvolution software still detected the coelution. This work shows that a VUV library match score below 0.998 may serve as a warning that a novel substance may be present in a street sample.</abstract><cop>Netherlands</cop><pub>Elsevier B.V</pub><pmid>33848800</pmid><doi>10.1016/j.jchromb.2021.122675</doi><tpages>1</tpages><oa>free_for_read</oa></addata></record> |
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| subjects | Deconvolution Designer drugs Forensic GC–VUV Illicit-drug analysis Synthetic drugs |
| title | Spotting isomer mixtures in forensic illicit drug casework with GC–VUV using automated coelution detection and spectral deconvolution |
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