Comprehensive Screening of Polycyclic Aromatic Hydrocarbons and Similar Compounds Using GC–APLI–TIMS–TOFMS/GC–EI–MS
In the present work, a novel workflow based on complementary gas-phase separations for the identification of isomeric PAHs from complex mixtures is described. This is the first report on the coupling of gas chromatography (GC), atmospheric pressure laser ionization (APLI), and trapped ion mobility s...
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| Veröffentlicht in: | Analytical chemistry (Washington) 2021-04, Vol.93 (15), p.6080-6087 |
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| creator | Olanrewaju, Clement A Ramirez, Cesar E Fernandez-Lima, Francisco |
| description | In the present work, a novel workflow based on complementary gas-phase separations for the identification of isomeric PAHs from complex mixtures is described. This is the first report on the coupling of gas chromatography (GC), atmospheric pressure laser ionization (APLI), and trapped ion mobility spectrometry–mass spectrometry (TIMS–MS) for the characterization of polycyclic aromatic hydrocarbons. Over a hundred known unknowns are uniquely identified based on the molecular ion retention indices I (5%), mobility (RSD < 0.6% and R = 50–90 with S r = 0.18 V/ms), mobility-based theoretical candidate assignment ( |
| doi_str_mv | 10.1021/acs.analchem.0c04525 |
| format | Article |
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This is the first report on the coupling of gas chromatography (GC), atmospheric pressure laser ionization (APLI), and trapped ion mobility spectrometry–mass spectrometry (TIMS–MS) for the characterization of polycyclic aromatic hydrocarbons. Over a hundred known unknowns are uniquely identified based on the molecular ion retention indices I (5%), mobility (RSD < 0.6% and R = 50–90 with S r = 0.18 V/ms), mobility-based theoretical candidate assignment (<3%), accurate mass chemical formula assignment (<2 ppm), and electron impact fragmentation pattern and database search. The advantages of theoretical modeling of PAHs and similar compounds were evaluated using candidate structures ranked by retention indices and fragmentation pattern from GC–EI–MS data sets. Over 20 PAH isomeric and deuterated standards were utilized for the GC–APLI–TIMS–TOF MS workflow validation. Noteworthy is the analytical capability for untargeted screening of isomeric and isobaric compounds with additional characterization metrics not available in traditional GC–EI–MSn workflows.</description><identifier>ISSN: 0003-2700</identifier><identifier>EISSN: 1520-6882</identifier><identifier>DOI: 10.1021/acs.analchem.0c04525</identifier><identifier>PMID: 33835784</identifier><language>eng</language><publisher>United States: American Chemical Society</publisher><subject>Atmospheric models ; Chemistry ; Coupling (molecular) ; Deuteration ; Electron impact ; Fragmentation ; Gas chromatography ; Ionic mobility ; Ionization ; Ions ; Mass spectrometry ; Mass spectroscopy ; Mobility ; Molecular ions ; Polycyclic aromatic hydrocarbons ; Retention ; Scientific imaging ; Screening ; Spectroscopy ; Workflow</subject><ispartof>Analytical chemistry (Washington), 2021-04, Vol.93 (15), p.6080-6087</ispartof><rights>2021 American Chemical Society</rights><rights>Copyright American Chemical Society Apr 20, 2021</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a376t-531002063f5bb219a05a59bdd41931475ed56c42b24f6be6006a7e8cd62ec32b3</citedby><cites>FETCH-LOGICAL-a376t-531002063f5bb219a05a59bdd41931475ed56c42b24f6be6006a7e8cd62ec32b3</cites><orcidid>0000-0002-1283-4390</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/acs.analchem.0c04525$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/acs.analchem.0c04525$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,776,780,2752,27053,27901,27902,56713,56763</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/33835784$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Olanrewaju, Clement A</creatorcontrib><creatorcontrib>Ramirez, Cesar E</creatorcontrib><creatorcontrib>Fernandez-Lima, Francisco</creatorcontrib><title>Comprehensive Screening of Polycyclic Aromatic Hydrocarbons and Similar Compounds Using GC–APLI–TIMS–TOFMS/GC–EI–MS</title><title>Analytical chemistry (Washington)</title><addtitle>Anal. Chem</addtitle><description>In the present work, a novel workflow based on complementary gas-phase separations for the identification of isomeric PAHs from complex mixtures is described. This is the first report on the coupling of gas chromatography (GC), atmospheric pressure laser ionization (APLI), and trapped ion mobility spectrometry–mass spectrometry (TIMS–MS) for the characterization of polycyclic aromatic hydrocarbons. Over a hundred known unknowns are uniquely identified based on the molecular ion retention indices I (5%), mobility (RSD < 0.6% and R = 50–90 with S r = 0.18 V/ms), mobility-based theoretical candidate assignment (<3%), accurate mass chemical formula assignment (<2 ppm), and electron impact fragmentation pattern and database search. The advantages of theoretical modeling of PAHs and similar compounds were evaluated using candidate structures ranked by retention indices and fragmentation pattern from GC–EI–MS data sets. Over 20 PAH isomeric and deuterated standards were utilized for the GC–APLI–TIMS–TOF MS workflow validation. Noteworthy is the analytical capability for untargeted screening of isomeric and isobaric compounds with additional characterization metrics not available in traditional GC–EI–MSn workflows.</description><subject>Atmospheric models</subject><subject>Chemistry</subject><subject>Coupling (molecular)</subject><subject>Deuteration</subject><subject>Electron impact</subject><subject>Fragmentation</subject><subject>Gas chromatography</subject><subject>Ionic mobility</subject><subject>Ionization</subject><subject>Ions</subject><subject>Mass spectrometry</subject><subject>Mass spectroscopy</subject><subject>Mobility</subject><subject>Molecular ions</subject><subject>Polycyclic aromatic hydrocarbons</subject><subject>Retention</subject><subject>Scientific imaging</subject><subject>Screening</subject><subject>Spectroscopy</subject><subject>Workflow</subject><issn>0003-2700</issn><issn>1520-6882</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNp9kc1Kw0AUhQdRtFbfQCTgxk3qnd-ky1LaWmhpIe06TCYTG0kydaYRuhB8B9_QJzGx1YULV-dy5zvnwhyEbjD0MBD8IJXryUoWaqPLHihgnPAT1MGcgC_CkJyiDgBQnwQAF-jSuWcAjAGLc3RBaUh5ELIOehuacmv1Rlcuf9VepKzWVV49eSbzlqbYq70qcuUNrCnlrhke96k1StrEVM6TVepFeZkX0nptjqmr1Hlr1_onw8_3j8FyNm1kNZ1HrSzG8-jh-2HUrufRFTrLZOH09VG7aD0erYaP_mwxmQ4HM1_SQOx8TjEAAUEzniQE9yVwyftJmjLcp5gFXKdcKEYSwjKRaAEgZKBDlQqiFSUJ7aL7Q-7Wmpdau11c5k7popCVNrWLCceYsJBD0KB3f9BnU9vmn7-pgOEA96Gh2IFS1jhndRZvbV5Ku48xxG09cVNP_FNPfKynsd0ew-uk1Omv6aePBoAD0Np_D_-b-QW0R6IT</recordid><startdate>20210420</startdate><enddate>20210420</enddate><creator>Olanrewaju, Clement A</creator><creator>Ramirez, Cesar E</creator><creator>Fernandez-Lima, Francisco</creator><general>American Chemical Society</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7QF</scope><scope>7QO</scope><scope>7QQ</scope><scope>7SC</scope><scope>7SE</scope><scope>7SP</scope><scope>7SR</scope><scope>7TA</scope><scope>7TB</scope><scope>7TM</scope><scope>7U5</scope><scope>7U7</scope><scope>7U9</scope><scope>8BQ</scope><scope>8FD</scope><scope>C1K</scope><scope>F28</scope><scope>FR3</scope><scope>H8D</scope><scope>H8G</scope><scope>H94</scope><scope>JG9</scope><scope>JQ2</scope><scope>KR7</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope><scope>P64</scope><scope>7X8</scope><orcidid>https://orcid.org/0000-0002-1283-4390</orcidid></search><sort><creationdate>20210420</creationdate><title>Comprehensive Screening of Polycyclic Aromatic Hydrocarbons and Similar Compounds Using GC–APLI–TIMS–TOFMS/GC–EI–MS</title><author>Olanrewaju, Clement A ; Ramirez, Cesar E ; Fernandez-Lima, Francisco</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a376t-531002063f5bb219a05a59bdd41931475ed56c42b24f6be6006a7e8cd62ec32b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Atmospheric models</topic><topic>Chemistry</topic><topic>Coupling (molecular)</topic><topic>Deuteration</topic><topic>Electron impact</topic><topic>Fragmentation</topic><topic>Gas chromatography</topic><topic>Ionic mobility</topic><topic>Ionization</topic><topic>Ions</topic><topic>Mass spectrometry</topic><topic>Mass spectroscopy</topic><topic>Mobility</topic><topic>Molecular ions</topic><topic>Polycyclic aromatic hydrocarbons</topic><topic>Retention</topic><topic>Scientific imaging</topic><topic>Screening</topic><topic>Spectroscopy</topic><topic>Workflow</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Olanrewaju, Clement A</creatorcontrib><creatorcontrib>Ramirez, Cesar E</creatorcontrib><creatorcontrib>Fernandez-Lima, Francisco</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>Aluminium Industry Abstracts</collection><collection>Biotechnology Research Abstracts</collection><collection>Ceramic Abstracts</collection><collection>Computer and Information Systems Abstracts</collection><collection>Corrosion Abstracts</collection><collection>Electronics & Communications Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Materials Business File</collection><collection>Mechanical & Transportation Engineering Abstracts</collection><collection>Nucleic Acids Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Toxicology Abstracts</collection><collection>Virology and AIDS Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Environmental Sciences and Pollution Management</collection><collection>ANTE: Abstracts in New Technology & Engineering</collection><collection>Engineering Research Database</collection><collection>Aerospace Database</collection><collection>Copper Technical Reference Library</collection><collection>AIDS and Cancer Research Abstracts</collection><collection>Materials Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Civil Engineering Abstracts</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><collection>Biotechnology and BioEngineering Abstracts</collection><collection>MEDLINE - Academic</collection><jtitle>Analytical chemistry (Washington)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Olanrewaju, Clement A</au><au>Ramirez, Cesar E</au><au>Fernandez-Lima, Francisco</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Comprehensive Screening of Polycyclic Aromatic Hydrocarbons and Similar Compounds Using GC–APLI–TIMS–TOFMS/GC–EI–MS</atitle><jtitle>Analytical chemistry (Washington)</jtitle><addtitle>Anal. Chem</addtitle><date>2021-04-20</date><risdate>2021</risdate><volume>93</volume><issue>15</issue><spage>6080</spage><epage>6087</epage><pages>6080-6087</pages><issn>0003-2700</issn><eissn>1520-6882</eissn><abstract>In the present work, a novel workflow based on complementary gas-phase separations for the identification of isomeric PAHs from complex mixtures is described. This is the first report on the coupling of gas chromatography (GC), atmospheric pressure laser ionization (APLI), and trapped ion mobility spectrometry–mass spectrometry (TIMS–MS) for the characterization of polycyclic aromatic hydrocarbons. Over a hundred known unknowns are uniquely identified based on the molecular ion retention indices I (5%), mobility (RSD < 0.6% and R = 50–90 with S r = 0.18 V/ms), mobility-based theoretical candidate assignment (<3%), accurate mass chemical formula assignment (<2 ppm), and electron impact fragmentation pattern and database search. 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| source | ACS_美国化学学会期刊（与NSTL共建） |
| subjects | Atmospheric models Chemistry Coupling (molecular) Deuteration Electron impact Fragmentation Gas chromatography Ionic mobility Ionization Ions Mass spectrometry Mass spectroscopy Mobility Molecular ions Polycyclic aromatic hydrocarbons Retention Scientific imaging Screening Spectroscopy Workflow |
| title | Comprehensive Screening of Polycyclic Aromatic Hydrocarbons and Similar Compounds Using GC–APLI–TIMS–TOFMS/GC–EI–MS |
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