Identification of unknown compounds using data bases and computer simulation of mass spectra
The possibility of identification based on the comparison of experimental electron-ionization mass spectrum of an unknown (in our case, model) compound with the mass spectra of the candidate compounds generated by the Mass Frontier software has been demonstrated by the example of three model compoun...
Gespeichert in:
| Veröffentlicht in: | Journal of analytical chemistry (New York, N.Y.) N.Y.), 2010-12, Vol.65 (14), p.1489-1494 |
|---|---|
| Hauptverfasser: | , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 1494 |
|---|---|
| container_issue | 14 |
| container_start_page | 1489 |
| container_title | Journal of analytical chemistry (New York, N.Y.) |
| container_volume | 65 |
| creator | Revel’skii, I. A. Gulyaev, I. V. Revel’skii, A. I. Chepelyanskii, D. A. Bochkov, P. O. |
| description | The possibility of identification based on the comparison of experimental electron-ionization mass spectrum of an unknown (in our case, model) compound with the mass spectra of the candidate compounds generated by the Mass Frontier software has been demonstrated by the example of three model compounds. The structural isomers of the identified substances found in the ChemExper database have been used as the candidate compounds. The candidate substances have been ranged by the degree of similarity between their simulated mass spectra and the experimental mass spectrum of the unknown compound. The mass spectra have been compared on the basis of the algorithm used in the NIST MS Search standard search system. In all three cases, the sought-after structure has been indicated as the most probable one of all the candidate structures. |
| doi_str_mv | 10.1134/S106193481014008X |
| format | Article |
| fullrecord | <record><control><sourceid>gale_cross</sourceid><recordid>TN_cdi_gale_infotracmisc_A357864146</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><galeid>A357864146</galeid><sourcerecordid>A357864146</sourcerecordid><originalsourceid>FETCH-LOGICAL-c379t-ee114392090fc3def32dd53f4e1b662b340a6a9dc203b279a989341a1b5da76a3</originalsourceid><addsrcrecordid>eNp9kVFrFDEQxxdRsFY_gG8Bn3zYNrPZy20eS9F6UBBsC30QltlksqTeJkdmF-u3N_VEODxKHhLm__slTKaq3oM8A1Dt-Q1IDUa1HUhopezuX1QnoGVXKzDmZTmXuH7KX1dvmB-klKYDfVJ93ziKc_DB4hxSFMmLJf6I6WcUNk27tETHYuEQR-FwRjEgEwuM7k-8zJQFh2nZ_rMnZBa8IztnfFu98rhlevd3P63uPn-6vfxSX3-92lxeXNdWrc1cEwG0yjTSSG-VI68a51bKtwSD1s2gWokajbONVEOzNmi60gkgDCuHa43qtPqwv3fELfUh-lQet1Ng21-o1brTLbS6UPURaqRIGbcpkg-lfMCfHeHLcjQFe1T4eCAUZqbHecSFud_cfDtkYc_anJgz-X6Xw4T5Vw-yf5po_99Ei9PsHS5sHCn3D2nJsfzsM9JvrtOhZQ</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype></control><display><type>article</type><title>Identification of unknown compounds using data bases and computer simulation of mass spectra</title><source>SpringerNature Journals</source><creator>Revel’skii, I. A. ; Gulyaev, I. V. ; Revel’skii, A. I. ; Chepelyanskii, D. A. ; Bochkov, P. O.</creator><creatorcontrib>Revel’skii, I. A. ; Gulyaev, I. V. ; Revel’skii, A. I. ; Chepelyanskii, D. A. ; Bochkov, P. O.</creatorcontrib><description>The possibility of identification based on the comparison of experimental electron-ionization mass spectrum of an unknown (in our case, model) compound with the mass spectra of the candidate compounds generated by the Mass Frontier software has been demonstrated by the example of three model compounds. The structural isomers of the identified substances found in the ChemExper database have been used as the candidate compounds. The candidate substances have been ranged by the degree of similarity between their simulated mass spectra and the experimental mass spectrum of the unknown compound. The mass spectra have been compared on the basis of the algorithm used in the NIST MS Search standard search system. In all three cases, the sought-after structure has been indicated as the most probable one of all the candidate structures.</description><identifier>ISSN: 1061-9348</identifier><identifier>EISSN: 1608-3199</identifier><identifier>DOI: 10.1134/S106193481014008X</identifier><language>eng</language><publisher>Dordrecht: SP MAIK Nauka/Interperiodica</publisher><subject>Algorithms ; Analytical Chemistry ; Chemistry ; Chemistry and Materials Science ; Comparative analysis ; Computer simulation ; Computer-generated environments ; Ionization</subject><ispartof>Journal of analytical chemistry (New York, N.Y.), 2010-12, Vol.65 (14), p.1489-1494</ispartof><rights>Pleiades Publishing, Ltd. 2010</rights><rights>COPYRIGHT 2010 Springer</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><cites>FETCH-LOGICAL-c379t-ee114392090fc3def32dd53f4e1b662b340a6a9dc203b279a989341a1b5da76a3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1134/S106193481014008X$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1134/S106193481014008X$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids></links><search><creatorcontrib>Revel’skii, I. A.</creatorcontrib><creatorcontrib>Gulyaev, I. V.</creatorcontrib><creatorcontrib>Revel’skii, A. I.</creatorcontrib><creatorcontrib>Chepelyanskii, D. A.</creatorcontrib><creatorcontrib>Bochkov, P. O.</creatorcontrib><title>Identification of unknown compounds using data bases and computer simulation of mass spectra</title><title>Journal of analytical chemistry (New York, N.Y.)</title><addtitle>J Anal Chem</addtitle><description>The possibility of identification based on the comparison of experimental electron-ionization mass spectrum of an unknown (in our case, model) compound with the mass spectra of the candidate compounds generated by the Mass Frontier software has been demonstrated by the example of three model compounds. The structural isomers of the identified substances found in the ChemExper database have been used as the candidate compounds. The candidate substances have been ranged by the degree of similarity between their simulated mass spectra and the experimental mass spectrum of the unknown compound. The mass spectra have been compared on the basis of the algorithm used in the NIST MS Search standard search system. In all three cases, the sought-after structure has been indicated as the most probable one of all the candidate structures.</description><subject>Algorithms</subject><subject>Analytical Chemistry</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Comparative analysis</subject><subject>Computer simulation</subject><subject>Computer-generated environments</subject><subject>Ionization</subject><issn>1061-9348</issn><issn>1608-3199</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2010</creationdate><recordtype>article</recordtype><recordid>eNp9kVFrFDEQxxdRsFY_gG8Bn3zYNrPZy20eS9F6UBBsC30QltlksqTeJkdmF-u3N_VEODxKHhLm__slTKaq3oM8A1Dt-Q1IDUa1HUhopezuX1QnoGVXKzDmZTmXuH7KX1dvmB-klKYDfVJ93ziKc_DB4hxSFMmLJf6I6WcUNk27tETHYuEQR-FwRjEgEwuM7k-8zJQFh2nZ_rMnZBa8IztnfFu98rhlevd3P63uPn-6vfxSX3-92lxeXNdWrc1cEwG0yjTSSG-VI68a51bKtwSD1s2gWokajbONVEOzNmi60gkgDCuHa43qtPqwv3fELfUh-lQet1Ng21-o1brTLbS6UPURaqRIGbcpkg-lfMCfHeHLcjQFe1T4eCAUZqbHecSFud_cfDtkYc_anJgz-X6Xw4T5Vw-yf5po_99Ei9PsHS5sHCn3D2nJsfzsM9JvrtOhZQ</recordid><startdate>20101215</startdate><enddate>20101215</enddate><creator>Revel’skii, I. A.</creator><creator>Gulyaev, I. V.</creator><creator>Revel’skii, A. I.</creator><creator>Chepelyanskii, D. A.</creator><creator>Bochkov, P. O.</creator><general>SP MAIK Nauka/Interperiodica</general><general>Springer</general><scope>AAYXX</scope><scope>CITATION</scope><scope>ISR</scope></search><sort><creationdate>20101215</creationdate><title>Identification of unknown compounds using data bases and computer simulation of mass spectra</title><author>Revel’skii, I. A. ; Gulyaev, I. V. ; Revel’skii, A. I. ; Chepelyanskii, D. A. ; Bochkov, P. O.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c379t-ee114392090fc3def32dd53f4e1b662b340a6a9dc203b279a989341a1b5da76a3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2010</creationdate><topic>Algorithms</topic><topic>Analytical Chemistry</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Comparative analysis</topic><topic>Computer simulation</topic><topic>Computer-generated environments</topic><topic>Ionization</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Revel’skii, I. A.</creatorcontrib><creatorcontrib>Gulyaev, I. V.</creatorcontrib><creatorcontrib>Revel’skii, A. I.</creatorcontrib><creatorcontrib>Chepelyanskii, D. A.</creatorcontrib><creatorcontrib>Bochkov, P. O.</creatorcontrib><collection>CrossRef</collection><collection>Gale In Context: Science</collection><jtitle>Journal of analytical chemistry (New York, N.Y.)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Revel’skii, I. A.</au><au>Gulyaev, I. V.</au><au>Revel’skii, A. I.</au><au>Chepelyanskii, D. A.</au><au>Bochkov, P. O.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Identification of unknown compounds using data bases and computer simulation of mass spectra</atitle><jtitle>Journal of analytical chemistry (New York, N.Y.)</jtitle><stitle>J Anal Chem</stitle><date>2010-12-15</date><risdate>2010</risdate><volume>65</volume><issue>14</issue><spage>1489</spage><epage>1494</epage><pages>1489-1494</pages><issn>1061-9348</issn><eissn>1608-3199</eissn><abstract>The possibility of identification based on the comparison of experimental electron-ionization mass spectrum of an unknown (in our case, model) compound with the mass spectra of the candidate compounds generated by the Mass Frontier software has been demonstrated by the example of three model compounds. The structural isomers of the identified substances found in the ChemExper database have been used as the candidate compounds. The candidate substances have been ranged by the degree of similarity between their simulated mass spectra and the experimental mass spectrum of the unknown compound. The mass spectra have been compared on the basis of the algorithm used in the NIST MS Search standard search system. In all three cases, the sought-after structure has been indicated as the most probable one of all the candidate structures.</abstract><cop>Dordrecht</cop><pub>SP MAIK Nauka/Interperiodica</pub><doi>10.1134/S106193481014008X</doi><tpages>6</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1061-9348 |
| ispartof | Journal of analytical chemistry (New York, N.Y.), 2010-12, Vol.65 (14), p.1489-1494 |
| issn | 1061-9348 1608-3199 |
| language | eng |
| recordid | cdi_gale_infotracmisc_A357864146 |
| source | SpringerNature Journals |
| subjects | Algorithms Analytical Chemistry Chemistry Chemistry and Materials Science Comparative analysis Computer simulation Computer-generated environments Ionization |
| title | Identification of unknown compounds using data bases and computer simulation of mass spectra |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-25T17%3A40%3A25IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-gale_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Identification%20of%20unknown%20compounds%20using%20data%20bases%20and%20computer%20simulation%20of%20mass%20spectra&rft.jtitle=Journal%20of%20analytical%20chemistry%20(New%20York,%20N.Y.)&rft.au=Revel%E2%80%99skii,%20I.%20A.&rft.date=2010-12-15&rft.volume=65&rft.issue=14&rft.spage=1489&rft.epage=1494&rft.pages=1489-1494&rft.issn=1061-9348&rft.eissn=1608-3199&rft_id=info:doi/10.1134/S106193481014008X&rft_dat=%3Cgale_cross%3EA357864146%3C/gale_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_id=info:pmid/&rft_galeid=A357864146&rfr_iscdi=true |