Big Free-Access Chemical Databases in Non-Target Mass Spectrometry Analysis
The ChemSpider and PubChem chemical databases used in non-target mass spectrometry analysis in order to outline the candidates for identification are described. Relevant compounds are searched by molecule-containing ion masses (only ChemSpider) or by molecular formulas before determined (both databa...
Gespeichert in:
| Veröffentlicht in: | Journal of analytical chemistry (New York, N.Y.) N.Y.), 2021-12, Vol.76 (13), p.1477-1484 |
|---|---|
| Hauptverfasser: | , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 1484 |
|---|---|
| container_issue | 13 |
| container_start_page | 1477 |
| container_title | Journal of analytical chemistry (New York, N.Y.) |
| container_volume | 76 |
| creator | Milman, B. L. Ostrovidova, E. V. Zhurkovich, I. K. |
| description | The ChemSpider and PubChem chemical databases used in non-target mass spectrometry analysis in order to outline the candidates for identification are described. Relevant compounds are searched by molecule-containing ion masses (only ChemSpider) or by molecular formulas before determined (both databases). The compounds that are highly cited and information-rich are candidates for identification. PubChem contains more direct information on the properties and use of chemical compounds than that in the other database. These data give evidence of the likelihood of identification. Final decisions on identification are made with the traditional use of reference analytical data (mass spectra and chromatography retention parameters) and analytical reference materials. |
| doi_str_mv | 10.1134/S1061934821130086 |
| format | Article |
| fullrecord | <record><control><sourceid>gale_proqu</sourceid><recordid>TN_cdi_proquest_journals_2609714692</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><galeid>A686704279</galeid><sourcerecordid>A686704279</sourcerecordid><originalsourceid>FETCH-LOGICAL-c455t-7bf98fbb5bc917ea5563bb95c4ddc538fa1a358b4d09670bfa93b4b196f701c83</originalsourceid><addsrcrecordid>eNp1kU1rGzEQQJeQQpw0PyC3hZ5y2FTaD610dJy4NXVbiJ2zGMmj7Yb1rqORof73lXHBmLrMQSPNe4OYSZI7zh44L8rPC84EV0Up83hlTIqLZMQFk1nBlbqMeSxn-_pVck30xhhTkotR8u2xbdKpR8zG1iJROvmF69ZClz5BAAOElLZ9-mPosyX4BkP6HSK12KANflhj8Lt03EO3o5Y-Jh8cdIS3f8-b5HX6vJx8zeY_v8wm43lmy6oKWW2cks6YyljFa4SqEoUxqrLlamWrQjrgUFTSlCumRM2MA1WY0nAlXM24lcVN8unQd-OH9y1S0G_D1sdPkM4FUzUvhcqPVAMd6rZ3Q_Bg1y1ZPRYyNi7zWkUqO0M12KOHbujRtfH5hH84w8dY7cd2Vrg_ESIT8HdoYEukZ4uXU5YfWOsHIo9Ob3y7Br_TnOn9mvU_a45OfnAosn2D_jiM_0t_ANw8pX8</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2609714692</pqid></control><display><type>article</type><title>Big Free-Access Chemical Databases in Non-Target Mass Spectrometry Analysis</title><source>SpringerLink Journals</source><creator>Milman, B. L. ; Ostrovidova, E. V. ; Zhurkovich, I. K.</creator><creatorcontrib>Milman, B. L. ; Ostrovidova, E. V. ; Zhurkovich, I. K.</creatorcontrib><description>The ChemSpider and PubChem chemical databases used in non-target mass spectrometry analysis in order to outline the candidates for identification are described. Relevant compounds are searched by molecule-containing ion masses (only ChemSpider) or by molecular formulas before determined (both databases). The compounds that are highly cited and information-rich are candidates for identification. PubChem contains more direct information on the properties and use of chemical compounds than that in the other database. These data give evidence of the likelihood of identification. Final decisions on identification are made with the traditional use of reference analytical data (mass spectra and chromatography retention parameters) and analytical reference materials.</description><identifier>ISSN: 1061-9348</identifier><identifier>EISSN: 1608-3199</identifier><identifier>DOI: 10.1134/S1061934821130086</identifier><language>eng</language><publisher>Moscow: Pleiades Publishing</publisher><subject>Analytical Chemistry ; Chemical compounds ; Chemistry ; Chemistry and Materials Science ; Ions ; Mass spectra ; Mass spectrometry ; Reference materials ; Scientific imaging ; Spectroscopy</subject><ispartof>Journal of analytical chemistry (New York, N.Y.), 2021-12, Vol.76 (13), p.1477-1484</ispartof><rights>Pleiades Publishing, Ltd. 2021. ISSN 1061-9348, Journal of Analytical Chemistry, 2021, Vol. 76, No. 13, pp. 1477–1484. © Pleiades Publishing, Ltd., 2021. Russian Text © The Author(s), 2020, published in Mass-spektrometriya, 2020, Vol. 17, No. 2, pp. 87–94.</rights><rights>COPYRIGHT 2021 Springer</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c455t-7bf98fbb5bc917ea5563bb95c4ddc538fa1a358b4d09670bfa93b4b196f701c83</citedby><cites>FETCH-LOGICAL-c455t-7bf98fbb5bc917ea5563bb95c4ddc538fa1a358b4d09670bfa93b4b196f701c83</cites><orcidid>0000-0002-0609-6117</orcidid></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1134/S1061934821130086$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1134/S1061934821130086$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,776,780,27901,27902,41464,42533,51294</link.rule.ids></links><search><creatorcontrib>Milman, B. L.</creatorcontrib><creatorcontrib>Ostrovidova, E. V.</creatorcontrib><creatorcontrib>Zhurkovich, I. K.</creatorcontrib><title>Big Free-Access Chemical Databases in Non-Target Mass Spectrometry Analysis</title><title>Journal of analytical chemistry (New York, N.Y.)</title><addtitle>J Anal Chem</addtitle><description>The ChemSpider and PubChem chemical databases used in non-target mass spectrometry analysis in order to outline the candidates for identification are described. Relevant compounds are searched by molecule-containing ion masses (only ChemSpider) or by molecular formulas before determined (both databases). The compounds that are highly cited and information-rich are candidates for identification. PubChem contains more direct information on the properties and use of chemical compounds than that in the other database. These data give evidence of the likelihood of identification. Final decisions on identification are made with the traditional use of reference analytical data (mass spectra and chromatography retention parameters) and analytical reference materials.</description><subject>Analytical Chemistry</subject><subject>Chemical compounds</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Ions</subject><subject>Mass spectra</subject><subject>Mass spectrometry</subject><subject>Reference materials</subject><subject>Scientific imaging</subject><subject>Spectroscopy</subject><issn>1061-9348</issn><issn>1608-3199</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2021</creationdate><recordtype>article</recordtype><recordid>eNp1kU1rGzEQQJeQQpw0PyC3hZ5y2FTaD610dJy4NXVbiJ2zGMmj7Yb1rqORof73lXHBmLrMQSPNe4OYSZI7zh44L8rPC84EV0Up83hlTIqLZMQFk1nBlbqMeSxn-_pVck30xhhTkotR8u2xbdKpR8zG1iJROvmF69ZClz5BAAOElLZ9-mPosyX4BkP6HSK12KANflhj8Lt03EO3o5Y-Jh8cdIS3f8-b5HX6vJx8zeY_v8wm43lmy6oKWW2cks6YyljFa4SqEoUxqrLlamWrQjrgUFTSlCumRM2MA1WY0nAlXM24lcVN8unQd-OH9y1S0G_D1sdPkM4FUzUvhcqPVAMd6rZ3Q_Bg1y1ZPRYyNi7zWkUqO0M12KOHbujRtfH5hH84w8dY7cd2Vrg_ESIT8HdoYEukZ4uXU5YfWOsHIo9Ob3y7Br_TnOn9mvU_a45OfnAosn2D_jiM_0t_ANw8pX8</recordid><startdate>20211201</startdate><enddate>20211201</enddate><creator>Milman, B. L.</creator><creator>Ostrovidova, E. V.</creator><creator>Zhurkovich, I. K.</creator><general>Pleiades Publishing</general><general>Springer</general><general>Springer Nature B.V</general><scope>AAYXX</scope><scope>CITATION</scope><scope>ISR</scope><orcidid>https://orcid.org/0000-0002-0609-6117</orcidid></search><sort><creationdate>20211201</creationdate><title>Big Free-Access Chemical Databases in Non-Target Mass Spectrometry Analysis</title><author>Milman, B. L. ; Ostrovidova, E. V. ; Zhurkovich, I. K.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c455t-7bf98fbb5bc917ea5563bb95c4ddc538fa1a358b4d09670bfa93b4b196f701c83</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2021</creationdate><topic>Analytical Chemistry</topic><topic>Chemical compounds</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Ions</topic><topic>Mass spectra</topic><topic>Mass spectrometry</topic><topic>Reference materials</topic><topic>Scientific imaging</topic><topic>Spectroscopy</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Milman, B. L.</creatorcontrib><creatorcontrib>Ostrovidova, E. V.</creatorcontrib><creatorcontrib>Zhurkovich, I. K.</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>Milman, B. L.</au><au>Ostrovidova, E. V.</au><au>Zhurkovich, I. K.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Big Free-Access Chemical Databases in Non-Target Mass Spectrometry Analysis</atitle><jtitle>Journal of analytical chemistry (New York, N.Y.)</jtitle><stitle>J Anal Chem</stitle><date>2021-12-01</date><risdate>2021</risdate><volume>76</volume><issue>13</issue><spage>1477</spage><epage>1484</epage><pages>1477-1484</pages><issn>1061-9348</issn><eissn>1608-3199</eissn><abstract>The ChemSpider and PubChem chemical databases used in non-target mass spectrometry analysis in order to outline the candidates for identification are described. Relevant compounds are searched by molecule-containing ion masses (only ChemSpider) or by molecular formulas before determined (both databases). The compounds that are highly cited and information-rich are candidates for identification. PubChem contains more direct information on the properties and use of chemical compounds than that in the other database. These data give evidence of the likelihood of identification. Final decisions on identification are made with the traditional use of reference analytical data (mass spectra and chromatography retention parameters) and analytical reference materials.</abstract><cop>Moscow</cop><pub>Pleiades Publishing</pub><doi>10.1134/S1061934821130086</doi><tpages>8</tpages><orcidid>https://orcid.org/0000-0002-0609-6117</orcidid></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1061-9348 |
| ispartof | Journal of analytical chemistry (New York, N.Y.), 2021-12, Vol.76 (13), p.1477-1484 |
| issn | 1061-9348 1608-3199 |
| language | eng |
| recordid | cdi_proquest_journals_2609714692 |
| source | SpringerLink Journals |
| subjects | Analytical Chemistry Chemical compounds Chemistry Chemistry and Materials Science Ions Mass spectra Mass spectrometry Reference materials Scientific imaging Spectroscopy |
| title | Big Free-Access Chemical Databases in Non-Target Mass Spectrometry Analysis |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-01-29T01%3A26%3A25IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-gale_proqu&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Big%20Free-Access%20Chemical%20Databases%20in%20Non-Target%20Mass%20Spectrometry%20Analysis&rft.jtitle=Journal%20of%20analytical%20chemistry%20(New%20York,%20N.Y.)&rft.au=Milman,%20B.%20L.&rft.date=2021-12-01&rft.volume=76&rft.issue=13&rft.spage=1477&rft.epage=1484&rft.pages=1477-1484&rft.issn=1061-9348&rft.eissn=1608-3199&rft_id=info:doi/10.1134/S1061934821130086&rft_dat=%3Cgale_proqu%3EA686704279%3C/gale_proqu%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2609714692&rft_id=info:pmid/&rft_galeid=A686704279&rfr_iscdi=true |