Evaluation of Quantitative Sulfur Speciation in Gas Oils by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry: Validation by Comprehensive Two-Dimensional Gas Chromatography
Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) has been applied for the quantitative speciation of sulfur containing compounds in gas oil (GO). For this purpose, ionization and mass spectrometric parameters have been studied and optimized with a set of standard compounds and...
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| Veröffentlicht in: | Journal of the American Society for Mass Spectrometry 2012-05, Vol.23 (5), p.806-815 |
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| container_title | Journal of the American Society for Mass Spectrometry |
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| creator | Muller, Hendrik Adam, Frederick M. Panda, Saroj K. Al-Jawad, Hanadi H. Al-Hajji, Adnan A. |
| description | Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) has been applied for the quantitative speciation of sulfur containing compounds in gas oil (GO). For this purpose, ionization and mass spectrometric parameters have been studied and optimized with a set of standard compounds and GO samples. Comprehensive two-dimensional gas chromatography (GCxGC) was used as the reference method. To allow a quantitative comparison between FT-ICR MS and GCxGC results for GO samples, FT-ICR MS parameters were optimized and data obtained by both techniques were standardized. Response factors were established for two ionization modes: atmospheric pressure photo ionization (APPI) and electrospray after selective derivatization of sulfur compounds (MeESI). To test the validity of the developed MS methods, a third GO was analyzed and response factors were applied. Comparison with GCxGC results showed good agreement for sulfur families (deviation within 5% and 15% for MeESI and APPI data, respectively). Abundances of individual isomer groups match within 40% in most cases. These results principally demonstrate the suitability of FT-ICR MS for a quantitative analysis of sulfur compounds (by DBE and carbon number distribution pattern) in petroleum middle distillates. This approach has the potential to be extended to higher- and non-boiling petroleum fractions where quantitative speciation is presently not available. |
| doi_str_mv | 10.1007/s13361-011-0321-7 |
| format | Article |
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For this purpose, ionization and mass spectrometric parameters have been studied and optimized with a set of standard compounds and GO samples. Comprehensive two-dimensional gas chromatography (GCxGC) was used as the reference method. To allow a quantitative comparison between FT-ICR MS and GCxGC results for GO samples, FT-ICR MS parameters were optimized and data obtained by both techniques were standardized. Response factors were established for two ionization modes: atmospheric pressure photo ionization (APPI) and electrospray after selective derivatization of sulfur compounds (MeESI). To test the validity of the developed MS methods, a third GO was analyzed and response factors were applied. Comparison with GCxGC results showed good agreement for sulfur families (deviation within 5% and 15% for MeESI and APPI data, respectively). Abundances of individual isomer groups match within 40% in most cases. These results principally demonstrate the suitability of FT-ICR MS for a quantitative analysis of sulfur compounds (by DBE and carbon number distribution pattern) in petroleum middle distillates. This approach has the potential to be extended to higher- and non-boiling petroleum fractions where quantitative speciation is presently not available.</description><identifier>ISSN: 1044-0305</identifier><identifier>EISSN: 1879-1123</identifier><identifier>DOI: 10.1007/s13361-011-0321-7</identifier><identifier>PMID: 22359090</identifier><language>eng</language><publisher>New York: Springer-Verlag</publisher><subject>Analytical Chemistry ; Applied sciences ; Bioinformatics ; Biotechnology ; Chemistry ; Chemistry and Materials Science ; Chromatography ; Crude oil, natural gas and petroleum products ; Cyclotron resonance ; Energy ; Exact sciences and technology ; Fourier transforms ; Fuels ; Gas chromatography ; Gas oil ; Ionization ; Ions ; Mass spectrometry ; Organic Chemistry ; Prospecting and production of crude oil, natural gas, oil shales and tar sands ; Proteomics ; Quantitative analysis ; Research Article ; Scientific imaging ; Speciation ; Spectroscopy ; Sulfur ; Sulfur compounds</subject><ispartof>Journal of the American Society for Mass Spectrometry, 2012-05, Vol.23 (5), p.806-815</ispartof><rights>American Society for Mass Spectrometry 2012</rights><rights>2015 INIST-CNRS</rights><rights>Journal of The American Society for Mass Spectrometry is a copyright of Springer, 2012.</rights><lds50>peer_reviewed</lds50><oa>free_for_read</oa><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c444t-95b490339b7ebb10fe2eb56e34b320a93e39faa8940cd3d3c198c28e1a5c33463</citedby><cites>FETCH-LOGICAL-c444t-95b490339b7ebb10fe2eb56e34b320a93e39faa8940cd3d3c198c28e1a5c33463</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s13361-011-0321-7$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s13361-011-0321-7$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=25893033$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/22359090$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Muller, Hendrik</creatorcontrib><creatorcontrib>Adam, Frederick M.</creatorcontrib><creatorcontrib>Panda, Saroj K.</creatorcontrib><creatorcontrib>Al-Jawad, Hanadi H.</creatorcontrib><creatorcontrib>Al-Hajji, Adnan A.</creatorcontrib><title>Evaluation of Quantitative Sulfur Speciation in Gas Oils by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry: Validation by Comprehensive Two-Dimensional Gas Chromatography</title><title>Journal of the American Society for Mass Spectrometry</title><addtitle>J. Am. Soc. Mass Spectrom</addtitle><addtitle>J Am Soc Mass Spectrom</addtitle><description>Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) has been applied for the quantitative speciation of sulfur containing compounds in gas oil (GO). For this purpose, ionization and mass spectrometric parameters have been studied and optimized with a set of standard compounds and GO samples. Comprehensive two-dimensional gas chromatography (GCxGC) was used as the reference method. To allow a quantitative comparison between FT-ICR MS and GCxGC results for GO samples, FT-ICR MS parameters were optimized and data obtained by both techniques were standardized. Response factors were established for two ionization modes: atmospheric pressure photo ionization (APPI) and electrospray after selective derivatization of sulfur compounds (MeESI). To test the validity of the developed MS methods, a third GO was analyzed and response factors were applied. Comparison with GCxGC results showed good agreement for sulfur families (deviation within 5% and 15% for MeESI and APPI data, respectively). Abundances of individual isomer groups match within 40% in most cases. These results principally demonstrate the suitability of FT-ICR MS for a quantitative analysis of sulfur compounds (by DBE and carbon number distribution pattern) in petroleum middle distillates. 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Adam, Frederick M. ; Panda, Saroj K. ; Al-Jawad, Hanadi H. ; Al-Hajji, Adnan A.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c444t-95b490339b7ebb10fe2eb56e34b320a93e39faa8940cd3d3c198c28e1a5c33463</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2012</creationdate><topic>Analytical Chemistry</topic><topic>Applied sciences</topic><topic>Bioinformatics</topic><topic>Biotechnology</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Chromatography</topic><topic>Crude oil, natural gas and petroleum products</topic><topic>Cyclotron resonance</topic><topic>Energy</topic><topic>Exact sciences and technology</topic><topic>Fourier transforms</topic><topic>Fuels</topic><topic>Gas chromatography</topic><topic>Gas oil</topic><topic>Ionization</topic><topic>Ions</topic><topic>Mass spectrometry</topic><topic>Organic Chemistry</topic><topic>Prospecting and production of crude oil, natural gas, oil shales and tar sands</topic><topic>Proteomics</topic><topic>Quantitative analysis</topic><topic>Research Article</topic><topic>Scientific imaging</topic><topic>Speciation</topic><topic>Spectroscopy</topic><topic>Sulfur</topic><topic>Sulfur compounds</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Muller, Hendrik</creatorcontrib><creatorcontrib>Adam, Frederick M.</creatorcontrib><creatorcontrib>Panda, Saroj K.</creatorcontrib><creatorcontrib>Al-Jawad, Hanadi H.</creatorcontrib><creatorcontrib>Al-Hajji, Adnan A.</creatorcontrib><collection>Pascal-Francis</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>ProQuest Central (Corporate)</collection><collection>ProQuest Health and Medical</collection><collection>ProQuest Central (purchase pre-March 2016)</collection><collection>Medical Database (Alumni Edition)</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>Hospital Premium Collection</collection><collection>Hospital Premium Collection (Alumni Edition)</collection><collection>ProQuest Central (Alumni) (purchase pre-March 2016)</collection><collection>Research Library (Alumni Edition)</collection><collection>ProQuest Central (Alumni)</collection><collection>ProQuest Central</collection><collection>Advanced Technologies & Aerospace Database (1962 - current)</collection><collection>ProQuest Central Essentials</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>ProQuest One Community College</collection><collection>ProQuest Central Korea</collection><collection>Health Research Premium Collection</collection><collection>Health Research Premium Collection (Alumni)</collection><collection>ProQuest Central Student</collection><collection>Research Library Prep</collection><collection>SciTech Premium Collection</collection><collection>ProQuest Health & Medical Complete (Alumni)</collection><collection>Health & Medical Collection (Alumni Edition)</collection><collection>PML(ProQuest Medical Library)</collection><collection>ProQuest research library</collection><collection>Research Library (Corporate)</collection><collection>ProQuest advanced technologies & aerospace journals</collection><collection>ProQuest Advanced Technologies & Aerospace Collection</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>ProQuest Central China</collection><collection>ProQuest Central Basic</collection><collection>MEDLINE - Academic</collection><jtitle>Journal of the American Society for Mass Spectrometry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Muller, Hendrik</au><au>Adam, Frederick M.</au><au>Panda, Saroj K.</au><au>Al-Jawad, Hanadi H.</au><au>Al-Hajji, Adnan A.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Evaluation of Quantitative Sulfur Speciation in Gas Oils by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry: Validation by Comprehensive Two-Dimensional Gas Chromatography</atitle><jtitle>Journal of the American Society for Mass Spectrometry</jtitle><stitle>J. Am. Soc. Mass Spectrom</stitle><addtitle>J Am Soc Mass Spectrom</addtitle><date>2012-05-01</date><risdate>2012</risdate><volume>23</volume><issue>5</issue><spage>806</spage><epage>815</epage><pages>806-815</pages><issn>1044-0305</issn><eissn>1879-1123</eissn><abstract>Fourier transform ion cyclotron resonance mass spectrometry (FT-ICR MS) has been applied for the quantitative speciation of sulfur containing compounds in gas oil (GO). For this purpose, ionization and mass spectrometric parameters have been studied and optimized with a set of standard compounds and GO samples. Comprehensive two-dimensional gas chromatography (GCxGC) was used as the reference method. To allow a quantitative comparison between FT-ICR MS and GCxGC results for GO samples, FT-ICR MS parameters were optimized and data obtained by both techniques were standardized. Response factors were established for two ionization modes: atmospheric pressure photo ionization (APPI) and electrospray after selective derivatization of sulfur compounds (MeESI). To test the validity of the developed MS methods, a third GO was analyzed and response factors were applied. Comparison with GCxGC results showed good agreement for sulfur families (deviation within 5% and 15% for MeESI and APPI data, respectively). Abundances of individual isomer groups match within 40% in most cases. These results principally demonstrate the suitability of FT-ICR MS for a quantitative analysis of sulfur compounds (by DBE and carbon number distribution pattern) in petroleum middle distillates. This approach has the potential to be extended to higher- and non-boiling petroleum fractions where quantitative speciation is presently not available.</abstract><cop>New York</cop><pub>Springer-Verlag</pub><pmid>22359090</pmid><doi>10.1007/s13361-011-0321-7</doi><tpages>10</tpages><oa>free_for_read</oa></addata></record> |
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| subjects | Analytical Chemistry Applied sciences Bioinformatics Biotechnology Chemistry Chemistry and Materials Science Chromatography Crude oil, natural gas and petroleum products Cyclotron resonance Energy Exact sciences and technology Fourier transforms Fuels Gas chromatography Gas oil Ionization Ions Mass spectrometry Organic Chemistry Prospecting and production of crude oil, natural gas, oil shales and tar sands Proteomics Quantitative analysis Research Article Scientific imaging Speciation Spectroscopy Sulfur Sulfur compounds |
| title | Evaluation of Quantitative Sulfur Speciation in Gas Oils by Fourier Transform Ion Cyclotron Resonance Mass Spectrometry: Validation by Comprehensive Two-Dimensional Gas Chromatography |
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