Non-negative matrix factorization of two-dimensional NMR spectra: Application to complex mixture analysis
A central problem in the emerging field of metabolomics is how to identify the compounds comprising a chemical mixture of biological origin. NMR spectroscopy can greatly assist in this identification process, by means of multi-dimensional correlation spectroscopy, particularly total correlation spec...
Gespeichert in:
| Veröffentlicht in: | The Journal of chemical physics 2008-02, Vol.128 (5), p.052313-052313-4 |
|---|---|
| Hauptverfasser: | , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 052313-4 |
|---|---|
| container_issue | 5 |
| container_start_page | 052313 |
| container_title | The Journal of chemical physics |
| container_volume | 128 |
| creator | Snyder, David A. Zhang, Fengli Robinette, Steven L. Bruschweiler-Li, Lei Brüschweiler, Rafael |
| description | A central problem in the emerging field of metabolomics is how to identify the compounds comprising a chemical mixture of biological origin. NMR spectroscopy can greatly assist in this identification process, by means of multi-dimensional correlation spectroscopy, particularly total correlation spectroscopy (TOCSY). This Communication demonstrates how non-negative matrix factorization (NMF) provides an efficient means of data reduction and clustering of TOCSY spectra for the identification of unique traces representing the NMR spectra of individual compounds. The method is applied to a metabolic mixture whose compounds could be unambiguously identified by peak matching of NMF components against the BMRB metabolomics database. |
| doi_str_mv | 10.1063/1.2816782 |
| format | Article |
| fullrecord | <record><control><sourceid>proquest_cross</sourceid><recordid>TN_cdi_proquest_miscellaneous_70283693</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><sourcerecordid>70283693</sourcerecordid><originalsourceid>FETCH-LOGICAL-c403t-2913cfc74bacc65cfa0c5562b649db4574a89241abed466b25e9fe729bca81033</originalsourceid><addsrcrecordid>eNp1kEtLxDAURoMozvhY-AckK8FFxyRN00ZwMQy-YBxBdB3SNJVI29Qk1Rl_vR1bceXqwse5Z3EAOMFohhGLL_CMZJilGdkBU4wyHqWMo10wRYjgiDPEJuDA-zeEEE4J3QcTnBHGaIymwKxsEzX6VQbzoWEtgzNrWEoVrDNf_WgbaEsYPm1UmFo3vh9kBVcPT9C3WgUnL-G8bSujBjZYqGzdVnoNa7MOndNQ9g8bb_wR2Ctl5fXxeA_By8318-IuWj7e3i_my0hRFIeIcByrUqU0l0qxRJUSqSRhJGeUFzlNUiozTiiWuS4oYzlJNC91SniuZIZRHB-Cs8HbOvveaR9EbbzSVSUbbTsvUkSymPEteD6AylnvnS5F60wt3UZgJLZdBRZj1549HaVdXuvijxxD9sDVAHhlwk-L_219cvGbXAzJ42-UpYmB</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>70283693</pqid></control><display><type>article</type><title>Non-negative matrix factorization of two-dimensional NMR spectra: Application to complex mixture analysis</title><source>MEDLINE</source><source>AIP Journals Complete</source><source>AIP Digital Archive</source><source>Alma/SFX Local Collection</source><creator>Snyder, David A. ; Zhang, Fengli ; Robinette, Steven L. ; Bruschweiler-Li, Lei ; Brüschweiler, Rafael</creator><creatorcontrib>Snyder, David A. ; Zhang, Fengli ; Robinette, Steven L. ; Bruschweiler-Li, Lei ; Brüschweiler, Rafael</creatorcontrib><description>A central problem in the emerging field of metabolomics is how to identify the compounds comprising a chemical mixture of biological origin. NMR spectroscopy can greatly assist in this identification process, by means of multi-dimensional correlation spectroscopy, particularly total correlation spectroscopy (TOCSY). This Communication demonstrates how non-negative matrix factorization (NMF) provides an efficient means of data reduction and clustering of TOCSY spectra for the identification of unique traces representing the NMR spectra of individual compounds. The method is applied to a metabolic mixture whose compounds could be unambiguously identified by peak matching of NMF components against the BMRB metabolomics database.</description><identifier>ISSN: 0021-9606</identifier><identifier>EISSN: 1089-7690</identifier><identifier>DOI: 10.1063/1.2816782</identifier><identifier>PMID: 18266430</identifier><identifier>CODEN: JCPSA6</identifier><language>eng</language><publisher>United States: American Institute of Physics</publisher><subject>Algorithms ; Complex Mixtures - analysis ; Nuclear Magnetic Resonance, Biomolecular - methods ; Software</subject><ispartof>The Journal of chemical physics, 2008-02, Vol.128 (5), p.052313-052313-4</ispartof><rights>2008 American Institute of Physics</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c403t-2913cfc74bacc65cfa0c5562b649db4574a89241abed466b25e9fe729bca81033</citedby><cites>FETCH-LOGICAL-c403t-2913cfc74bacc65cfa0c5562b649db4574a89241abed466b25e9fe729bca81033</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><link.rule.ids>314,776,780,790,1553,4498,27901,27902</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/18266430$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Snyder, David A.</creatorcontrib><creatorcontrib>Zhang, Fengli</creatorcontrib><creatorcontrib>Robinette, Steven L.</creatorcontrib><creatorcontrib>Bruschweiler-Li, Lei</creatorcontrib><creatorcontrib>Brüschweiler, Rafael</creatorcontrib><title>Non-negative matrix factorization of two-dimensional NMR spectra: Application to complex mixture analysis</title><title>The Journal of chemical physics</title><addtitle>J Chem Phys</addtitle><description>A central problem in the emerging field of metabolomics is how to identify the compounds comprising a chemical mixture of biological origin. NMR spectroscopy can greatly assist in this identification process, by means of multi-dimensional correlation spectroscopy, particularly total correlation spectroscopy (TOCSY). This Communication demonstrates how non-negative matrix factorization (NMF) provides an efficient means of data reduction and clustering of TOCSY spectra for the identification of unique traces representing the NMR spectra of individual compounds. The method is applied to a metabolic mixture whose compounds could be unambiguously identified by peak matching of NMF components against the BMRB metabolomics database.</description><subject>Algorithms</subject><subject>Complex Mixtures - analysis</subject><subject>Nuclear Magnetic Resonance, Biomolecular - methods</subject><subject>Software</subject><issn>0021-9606</issn><issn>1089-7690</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2008</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp1kEtLxDAURoMozvhY-AckK8FFxyRN00ZwMQy-YBxBdB3SNJVI29Qk1Rl_vR1bceXqwse5Z3EAOMFohhGLL_CMZJilGdkBU4wyHqWMo10wRYjgiDPEJuDA-zeEEE4J3QcTnBHGaIymwKxsEzX6VQbzoWEtgzNrWEoVrDNf_WgbaEsYPm1UmFo3vh9kBVcPT9C3WgUnL-G8bSujBjZYqGzdVnoNa7MOndNQ9g8bb_wR2Ctl5fXxeA_By8318-IuWj7e3i_my0hRFIeIcByrUqU0l0qxRJUSqSRhJGeUFzlNUiozTiiWuS4oYzlJNC91SniuZIZRHB-Cs8HbOvveaR9EbbzSVSUbbTsvUkSymPEteD6AylnvnS5F60wt3UZgJLZdBRZj1549HaVdXuvijxxD9sDVAHhlwk-L_219cvGbXAzJ42-UpYmB</recordid><startdate>20080207</startdate><enddate>20080207</enddate><creator>Snyder, David A.</creator><creator>Zhang, Fengli</creator><creator>Robinette, Steven L.</creator><creator>Bruschweiler-Li, Lei</creator><creator>Brüschweiler, Rafael</creator><general>American Institute of Physics</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>7X8</scope></search><sort><creationdate>20080207</creationdate><title>Non-negative matrix factorization of two-dimensional NMR spectra: Application to complex mixture analysis</title><author>Snyder, David A. ; Zhang, Fengli ; Robinette, Steven L. ; Bruschweiler-Li, Lei ; Brüschweiler, Rafael</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c403t-2913cfc74bacc65cfa0c5562b649db4574a89241abed466b25e9fe729bca81033</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2008</creationdate><topic>Algorithms</topic><topic>Complex Mixtures - analysis</topic><topic>Nuclear Magnetic Resonance, Biomolecular - methods</topic><topic>Software</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Snyder, David A.</creatorcontrib><creatorcontrib>Zhang, Fengli</creatorcontrib><creatorcontrib>Robinette, Steven L.</creatorcontrib><creatorcontrib>Bruschweiler-Li, Lei</creatorcontrib><creatorcontrib>Brüschweiler, Rafael</creatorcontrib><collection>Medline</collection><collection>MEDLINE</collection><collection>MEDLINE (Ovid)</collection><collection>MEDLINE</collection><collection>MEDLINE</collection><collection>PubMed</collection><collection>CrossRef</collection><collection>MEDLINE - Academic</collection><jtitle>The Journal of chemical physics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Snyder, David A.</au><au>Zhang, Fengli</au><au>Robinette, Steven L.</au><au>Bruschweiler-Li, Lei</au><au>Brüschweiler, Rafael</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Non-negative matrix factorization of two-dimensional NMR spectra: Application to complex mixture analysis</atitle><jtitle>The Journal of chemical physics</jtitle><addtitle>J Chem Phys</addtitle><date>2008-02-07</date><risdate>2008</risdate><volume>128</volume><issue>5</issue><spage>052313</spage><epage>052313-4</epage><pages>052313-052313-4</pages><issn>0021-9606</issn><eissn>1089-7690</eissn><coden>JCPSA6</coden><abstract>A central problem in the emerging field of metabolomics is how to identify the compounds comprising a chemical mixture of biological origin. NMR spectroscopy can greatly assist in this identification process, by means of multi-dimensional correlation spectroscopy, particularly total correlation spectroscopy (TOCSY). This Communication demonstrates how non-negative matrix factorization (NMF) provides an efficient means of data reduction and clustering of TOCSY spectra for the identification of unique traces representing the NMR spectra of individual compounds. The method is applied to a metabolic mixture whose compounds could be unambiguously identified by peak matching of NMF components against the BMRB metabolomics database.</abstract><cop>United States</cop><pub>American Institute of Physics</pub><pmid>18266430</pmid><doi>10.1063/1.2816782</doi><tpages>1</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0021-9606 |
| ispartof | The Journal of chemical physics, 2008-02, Vol.128 (5), p.052313-052313-4 |
| issn | 0021-9606 1089-7690 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_70283693 |
| source | MEDLINE; AIP Journals Complete; AIP Digital Archive; Alma/SFX Local Collection |
| subjects | Algorithms Complex Mixtures - analysis Nuclear Magnetic Resonance, Biomolecular - methods Software |
| title | Non-negative matrix factorization of two-dimensional NMR spectra: Application to complex mixture analysis |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2025-02-08T15%3A12%3A31IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-proquest_cross&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Non-negative%20matrix%20factorization%20of%20two-dimensional%20NMR%20spectra:%20Application%20to%20complex%20mixture%20analysis&rft.jtitle=The%20Journal%20of%20chemical%20physics&rft.au=Snyder,%20David%20A.&rft.date=2008-02-07&rft.volume=128&rft.issue=5&rft.spage=052313&rft.epage=052313-4&rft.pages=052313-052313-4&rft.issn=0021-9606&rft.eissn=1089-7690&rft.coden=JCPSA6&rft_id=info:doi/10.1063/1.2816782&rft_dat=%3Cproquest_cross%3E70283693%3C/proquest_cross%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=70283693&rft_id=info:pmid/18266430&rfr_iscdi=true |