Sample Mining and Data Mining: Combined Real‐Time and Retrospective Approaches for the Identification of Emerging Novel Psychoactive Substances
Novel psychoactive substances (NPS) are synthetic drugs that pose serious public health and safety concerns. A multitude of NPS have been identified in the United States, often implicated in forensic investigations. The most common and effective manner for identifying NPS is by use of mass spectrome...
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| Veröffentlicht in: | Journal of forensic sciences 2020-03, Vol.65 (2), p.550-562 |
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| creator | Krotulski, Alex J. Varnum, Susan Jansen Logan, Barry K. |
| description | Novel psychoactive substances (NPS) are synthetic drugs that pose serious public health and safety concerns. A multitude of NPS have been identified in the United States, often implicated in forensic investigations. The most common and effective manner for identifying NPS is by use of mass spectrometry and the true utility lies within nontargeted acquisition techniques. During this study, a liquid chromatography quadrupole time‐of‐flight mass spectrometry (LC‐QTOF‐MS) assay was developed, validated, and implemented for forensic toxicology testing. A SCIEX TripleTOF™ 5600 + with SWATH® acquisition was used. Resulting data were compared against an extensive library database containing more than 800 compounds. The LC‐QTOF‐MS assay was applied to the reanalysis of biological sample extracts to discover emergent NPS. More than 3,000 sample extracts were analyzed, and more than 20 emerging NPS were detected for the first time. Among these were isopropyl‐U‐47700, 3,4‐methylenedioxy‐U‐47700, fluorofuranylfentanyl, N‐methyl norfentanyl, 2F‐deschloroketamine, 3,4‐methylenedioxy‐alpha‐PHP, eutylone, and N‐ethyl hexedrone. |
| doi_str_mv | 10.1111/1556-4029.14184 |
| format | Article |
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A multitude of NPS have been identified in the United States, often implicated in forensic investigations. The most common and effective manner for identifying NPS is by use of mass spectrometry and the true utility lies within nontargeted acquisition techniques. During this study, a liquid chromatography quadrupole time‐of‐flight mass spectrometry (LC‐QTOF‐MS) assay was developed, validated, and implemented for forensic toxicology testing. A SCIEX TripleTOF™ 5600 + with SWATH® acquisition was used. Resulting data were compared against an extensive library database containing more than 800 compounds. The LC‐QTOF‐MS assay was applied to the reanalysis of biological sample extracts to discover emergent NPS. More than 3,000 sample extracts were analyzed, and more than 20 emerging NPS were detected for the first time. Among these were isopropyl‐U‐47700, 3,4‐methylenedioxy‐U‐47700, fluorofuranylfentanyl, N‐methyl norfentanyl, 2F‐deschloroketamine, 3,4‐methylenedioxy‐alpha‐PHP, eutylone, and N‐ethyl hexedrone.</description><identifier>ISSN: 0022-1198</identifier><identifier>EISSN: 1556-4029</identifier><identifier>DOI: 10.1111/1556-4029.14184</identifier><identifier>PMID: 31498433</identifier><language>eng</language><publisher>United States: Wiley Subscription Services, Inc</publisher><subject>2F‐deschloroketamine ; 3,4‐methylenedioxy‐alpha‐PHP ; 3,4‐methylenedioxy‐U‐47700 ; Chromatography, Liquid ; Data Mining ; Datasets as Topic ; Eutylone ; Fluorofuranylfentanyl ; forensic science ; Forensic toxicology ; Humans ; isopropyl‐U‐47700 ; Liquid chromatography ; Mass spectrometry ; Mass Spectrometry - methods ; Molecular Structure ; novel psychoactive substances ; N‐ethyl hexedrone ; N‐methyl norfentanyl ; Psychotropic drugs ; Psychotropic Drugs - chemistry ; Public health ; Quadrupoles ; sample mining ; Scientific imaging ; Spectroscopy ; Substance Abuse Detection ; Synthetic Drugs - chemistry ; Toxicology</subject><ispartof>Journal of forensic sciences, 2020-03, Vol.65 (2), p.550-562</ispartof><rights>2019 American Academy of Forensic Sciences</rights><rights>2019 American Academy of Forensic Sciences.</rights><rights>2020 American Academy of Forensic Sciences</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c3714-534e27797d90a9c67ad5ee279922771be0fe15c6251beb0f93885b1eecf15bb33</citedby><cites>FETCH-LOGICAL-c3714-534e27797d90a9c67ad5ee279922771be0fe15c6251beb0f93885b1eecf15bb33</cites><orcidid>0000-0003-1775-1882</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1111%2F1556-4029.14184$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1111%2F1556-4029.14184$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,776,780,1411,27903,27904,45553,45554</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/31498433$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Krotulski, Alex J.</creatorcontrib><creatorcontrib>Varnum, Susan Jansen</creatorcontrib><creatorcontrib>Logan, Barry K.</creatorcontrib><title>Sample Mining and Data Mining: Combined Real‐Time and Retrospective Approaches for the Identification of Emerging Novel Psychoactive Substances</title><title>Journal of forensic sciences</title><addtitle>J Forensic Sci</addtitle><description>Novel psychoactive substances (NPS) are synthetic drugs that pose serious public health and safety concerns. A multitude of NPS have been identified in the United States, often implicated in forensic investigations. The most common and effective manner for identifying NPS is by use of mass spectrometry and the true utility lies within nontargeted acquisition techniques. During this study, a liquid chromatography quadrupole time‐of‐flight mass spectrometry (LC‐QTOF‐MS) assay was developed, validated, and implemented for forensic toxicology testing. A SCIEX TripleTOF™ 5600 + with SWATH® acquisition was used. Resulting data were compared against an extensive library database containing more than 800 compounds. The LC‐QTOF‐MS assay was applied to the reanalysis of biological sample extracts to discover emergent NPS. More than 3,000 sample extracts were analyzed, and more than 20 emerging NPS were detected for the first time. Among these were isopropyl‐U‐47700, 3,4‐methylenedioxy‐U‐47700, fluorofuranylfentanyl, N‐methyl norfentanyl, 2F‐deschloroketamine, 3,4‐methylenedioxy‐alpha‐PHP, eutylone, and N‐ethyl hexedrone.</description><subject>2F‐deschloroketamine</subject><subject>3,4‐methylenedioxy‐alpha‐PHP</subject><subject>3,4‐methylenedioxy‐U‐47700</subject><subject>Chromatography, Liquid</subject><subject>Data Mining</subject><subject>Datasets as Topic</subject><subject>Eutylone</subject><subject>Fluorofuranylfentanyl</subject><subject>forensic science</subject><subject>Forensic toxicology</subject><subject>Humans</subject><subject>isopropyl‐U‐47700</subject><subject>Liquid chromatography</subject><subject>Mass spectrometry</subject><subject>Mass Spectrometry - methods</subject><subject>Molecular Structure</subject><subject>novel psychoactive substances</subject><subject>N‐ethyl hexedrone</subject><subject>N‐methyl norfentanyl</subject><subject>Psychotropic drugs</subject><subject>Psychotropic Drugs - chemistry</subject><subject>Public health</subject><subject>Quadrupoles</subject><subject>sample mining</subject><subject>Scientific imaging</subject><subject>Spectroscopy</subject><subject>Substance Abuse Detection</subject><subject>Synthetic Drugs - chemistry</subject><subject>Toxicology</subject><issn>0022-1198</issn><issn>1556-4029</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2020</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNqFkctOxCAUhonR6Di6dmdIXFehFFrcmXHUMd7iZU0oPXUwvVk6mtn5CPqKPol0ZnQrG-DPd_4D_0Foj5JD6tcR5VwEEQnlIY1oEq2hwZ-yjgaEhGFAqUy20LZzL4QQQQXdRFuMRjKJGBugrwddNgXga1vZ6hnrKsOnutOr-zEe1WVqK8jwPeji--Pz0ZawoO6ha2vXgOnsG-CTpmlrbabgcF63uJsCnmRQdTa3Rne2rnCd43EJ7XPf5aZ-gwLfubmZ-qKFwcMsdZ2uDLgdtJHrwsHuah-ip7Px4-giuLo9n4xOrgLDYhoFnEUQxrGMM0m0NCLWGQevSBl6maZAcqDciJD7c0pyyZKEpxTA5JSnKWNDdLD09S9_nYHr1Es9ayvfUoVMCCEF4z11tKSM_61rIVdNa0vdzhUlqh-B6gNXfeBqMQJfsb_ynaUlZH_8b-Ye4Evg3RYw_89PXZ7dLo1_AM4jkoM</recordid><startdate>202003</startdate><enddate>202003</enddate><creator>Krotulski, Alex J.</creator><creator>Varnum, Susan Jansen</creator><creator>Logan, Barry K.</creator><general>Wiley Subscription Services, Inc</general><scope>CGR</scope><scope>CUY</scope><scope>CVF</scope><scope>ECM</scope><scope>EIF</scope><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>K7.</scope><orcidid>https://orcid.org/0000-0003-1775-1882</orcidid></search><sort><creationdate>202003</creationdate><title>Sample Mining and Data Mining: Combined Real‐Time and Retrospective Approaches for the Identification of Emerging Novel Psychoactive Substances</title><author>Krotulski, Alex J. ; Varnum, Susan Jansen ; Logan, Barry K.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c3714-534e27797d90a9c67ad5ee279922771be0fe15c6251beb0f93885b1eecf15bb33</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2020</creationdate><topic>2F‐deschloroketamine</topic><topic>3,4‐methylenedioxy‐alpha‐PHP</topic><topic>3,4‐methylenedioxy‐U‐47700</topic><topic>Chromatography, Liquid</topic><topic>Data Mining</topic><topic>Datasets as Topic</topic><topic>Eutylone</topic><topic>Fluorofuranylfentanyl</topic><topic>forensic science</topic><topic>Forensic toxicology</topic><topic>Humans</topic><topic>isopropyl‐U‐47700</topic><topic>Liquid chromatography</topic><topic>Mass spectrometry</topic><topic>Mass Spectrometry - methods</topic><topic>Molecular Structure</topic><topic>novel psychoactive substances</topic><topic>N‐ethyl hexedrone</topic><topic>N‐methyl norfentanyl</topic><topic>Psychotropic drugs</topic><topic>Psychotropic Drugs - chemistry</topic><topic>Public health</topic><topic>Quadrupoles</topic><topic>sample mining</topic><topic>Scientific imaging</topic><topic>Spectroscopy</topic><topic>Substance Abuse Detection</topic><topic>Synthetic Drugs - chemistry</topic><topic>Toxicology</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Krotulski, Alex J.</creatorcontrib><creatorcontrib>Varnum, Susan Jansen</creatorcontrib><creatorcontrib>Logan, Barry K.</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>ProQuest Criminal Justice (Alumni)</collection><jtitle>Journal of forensic sciences</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Krotulski, Alex J.</au><au>Varnum, Susan Jansen</au><au>Logan, Barry K.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Sample Mining and Data Mining: Combined Real‐Time and Retrospective Approaches for the Identification of Emerging Novel Psychoactive Substances</atitle><jtitle>Journal of forensic sciences</jtitle><addtitle>J Forensic Sci</addtitle><date>2020-03</date><risdate>2020</risdate><volume>65</volume><issue>2</issue><spage>550</spage><epage>562</epage><pages>550-562</pages><issn>0022-1198</issn><eissn>1556-4029</eissn><abstract>Novel psychoactive substances (NPS) are synthetic drugs that pose serious public health and safety concerns. A multitude of NPS have been identified in the United States, often implicated in forensic investigations. The most common and effective manner for identifying NPS is by use of mass spectrometry and the true utility lies within nontargeted acquisition techniques. During this study, a liquid chromatography quadrupole time‐of‐flight mass spectrometry (LC‐QTOF‐MS) assay was developed, validated, and implemented for forensic toxicology testing. A SCIEX TripleTOF™ 5600 + with SWATH® acquisition was used. Resulting data were compared against an extensive library database containing more than 800 compounds. The LC‐QTOF‐MS assay was applied to the reanalysis of biological sample extracts to discover emergent NPS. More than 3,000 sample extracts were analyzed, and more than 20 emerging NPS were detected for the first time. Among these were isopropyl‐U‐47700, 3,4‐methylenedioxy‐U‐47700, fluorofuranylfentanyl, N‐methyl norfentanyl, 2F‐deschloroketamine, 3,4‐methylenedioxy‐alpha‐PHP, eutylone, and N‐ethyl hexedrone.</abstract><cop>United States</cop><pub>Wiley Subscription Services, Inc</pub><pmid>31498433</pmid><doi>10.1111/1556-4029.14184</doi><tpages>13</tpages><orcidid>https://orcid.org/0000-0003-1775-1882</orcidid></addata></record> |
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| source | MEDLINE; Wiley Online Library Journals Frontfile Complete |
| subjects | 2F‐deschloroketamine 3,4‐methylenedioxy‐alpha‐PHP 3,4‐methylenedioxy‐U‐47700 Chromatography, Liquid Data Mining Datasets as Topic Eutylone Fluorofuranylfentanyl forensic science Forensic toxicology Humans isopropyl‐U‐47700 Liquid chromatography Mass spectrometry Mass Spectrometry - methods Molecular Structure novel psychoactive substances N‐ethyl hexedrone N‐methyl norfentanyl Psychotropic drugs Psychotropic Drugs - chemistry Public health Quadrupoles sample mining Scientific imaging Spectroscopy Substance Abuse Detection Synthetic Drugs - chemistry Toxicology |
| title | Sample Mining and Data Mining: Combined Real‐Time and Retrospective Approaches for the Identification of Emerging Novel Psychoactive Substances |
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