Development of variance-filtered instrumental transfer methods for high-resolution NMR spectroscopy
The introduction of a variance‐filter to both direct standardization (DS) and piece‐wise direct standardization (PDS) instrumental transfer methods for the analysis of NMR spectral data is described. The variance‐filter modification allows for the identification of regions in the NMR spectra that ar...
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| Veröffentlicht in: | Journal of chemometrics 2010-05, Vol.24 (5), p.261-272 |
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| creator | Alam, Todd M. Alam, M. Kathleen |
| description | The introduction of a variance‐filter to both direct standardization (DS) and piece‐wise direct standardization (PDS) instrumental transfer methods for the analysis of NMR spectral data is described. The variance‐filter modification allows for the identification of regions in the NMR spectra that are not adequately represented by the limited number of transfer calibration samples used during the calculation of the instrument‐to‐instrument transfer matrix. For these spectral frequencies, the corresponding portion of the transfer matrix is replaced by identity (or scaled identity) prior to the secondary instrumental data sets being transferred to the target instrument response. The spectral matching performance of the variance‐filtered instrumental transfer method as applied to high‐resolution 1H NMR spectra is presented along with possible uses and limitations. Copyright © 2010 John Wiley & Sons, Ltd.
The development and performance of variance‐filtered direct standardization (DS) and piece‐wise direct standardization (PDS) instrumental transfer methods as applied to high resolution 1H NMR spectral data is described. Use of this variance‐filter allows NMR data sets from different configurations to be combined, even in situations with incomplete transfer calibration samples. |
| doi_str_mv | 10.1002/cem.1287 |
| format | Article |
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The development and performance of variance‐filtered direct standardization (DS) and piece‐wise direct standardization (PDS) instrumental transfer methods as applied to high resolution 1H NMR spectral data is described. Use of this variance‐filter allows NMR data sets from different configurations to be combined, even in situations with incomplete transfer calibration samples.</description><identifier>ISSN: 0886-9383</identifier><identifier>ISSN: 1099-128X</identifier><identifier>EISSN: 1099-128X</identifier><identifier>DOI: 10.1002/cem.1287</identifier><identifier>CODEN: JOCHEU</identifier><language>eng</language><publisher>Chichester, UK: John Wiley & Sons, Ltd</publisher><subject>Calibration ; Chemistry ; Chemometrics ; direct standardization (DS) ; Exact sciences and technology ; General and physical chemistry ; General. Nomenclature, chemical documentation, computer chemistry ; instrumental transfer ; Mathematical analysis ; NMR ; NMR spectroscopy ; Nuclear magnetic resonance ; piece-wise direct standardization (PDS) ; Spectra ; Spectrum analysis ; Standardization ; Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry ; variance-filter ; Variances</subject><ispartof>Journal of chemometrics, 2010-05, Vol.24 (5), p.261-272</ispartof><rights>Copyright © 2010 John Wiley & Sons, Ltd.</rights><rights>2015 INIST-CNRS</rights><rights>Copyright John Wiley and Sons, Limited May 2010</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c3927-f8de896ff1a81eeaea3af52f730715f2e44e165072260daf0e26439d8cc11f443</citedby><cites>FETCH-LOGICAL-c3927-f8de896ff1a81eeaea3af52f730715f2e44e165072260daf0e26439d8cc11f443</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://onlinelibrary.wiley.com/doi/pdf/10.1002%2Fcem.1287$$EPDF$$P50$$Gwiley$$H</linktopdf><linktohtml>$$Uhttps://onlinelibrary.wiley.com/doi/full/10.1002%2Fcem.1287$$EHTML$$P50$$Gwiley$$H</linktohtml><link.rule.ids>314,776,780,1411,27903,27904,45553,45554</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=22984360$$DView record in Pascal Francis$$Hfree_for_read</backlink></links><search><creatorcontrib>Alam, Todd M.</creatorcontrib><creatorcontrib>Alam, M. Kathleen</creatorcontrib><title>Development of variance-filtered instrumental transfer methods for high-resolution NMR spectroscopy</title><title>Journal of chemometrics</title><addtitle>J. Chemometrics</addtitle><description>The introduction of a variance‐filter to both direct standardization (DS) and piece‐wise direct standardization (PDS) instrumental transfer methods for the analysis of NMR spectral data is described. The variance‐filter modification allows for the identification of regions in the NMR spectra that are not adequately represented by the limited number of transfer calibration samples used during the calculation of the instrument‐to‐instrument transfer matrix. For these spectral frequencies, the corresponding portion of the transfer matrix is replaced by identity (or scaled identity) prior to the secondary instrumental data sets being transferred to the target instrument response. The spectral matching performance of the variance‐filtered instrumental transfer method as applied to high‐resolution 1H NMR spectra is presented along with possible uses and limitations. Copyright © 2010 John Wiley & Sons, Ltd.
The development and performance of variance‐filtered direct standardization (DS) and piece‐wise direct standardization (PDS) instrumental transfer methods as applied to high resolution 1H NMR spectral data is described. Use of this variance‐filter allows NMR data sets from different configurations to be combined, even in situations with incomplete transfer calibration samples.</description><subject>Calibration</subject><subject>Chemistry</subject><subject>Chemometrics</subject><subject>direct standardization (DS)</subject><subject>Exact sciences and technology</subject><subject>General and physical chemistry</subject><subject>General. Nomenclature, chemical documentation, computer chemistry</subject><subject>instrumental transfer</subject><subject>Mathematical analysis</subject><subject>NMR</subject><subject>NMR spectroscopy</subject><subject>Nuclear magnetic resonance</subject><subject>piece-wise direct standardization (PDS)</subject><subject>Spectra</subject><subject>Spectrum analysis</subject><subject>Standardization</subject><subject>Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry</subject><subject>variance-filter</subject><subject>Variances</subject><issn>0886-9383</issn><issn>1099-128X</issn><issn>1099-128X</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2010</creationdate><recordtype>article</recordtype><recordid>eNp10F1rFDEUBuAgCq5V8CcEQfRmaj5mMsmlrHVV2hX8wN6FkDlxUzOTaZKp7r83yy69ELw6gfPwkvMi9JySc0oIe2NhPKdM9g_QihKlmvq-fohWRErRKC75Y_Qk5xtC6o63K2TfwR2EOI8wFRwdvjPJm8lC43wokGDAfsolLYe9CbgkM2UHCY9QdnHI2MWEd_7nrkmQY1iKjxPeXn3BeQZbUsw2zvun6JEzIcOz0zxD399ffFt_aC4_bz6u3142livWN04OIJVwjhpJAQwYblzHXM9JTzvHoG2Bio70jAkyGEeAiZarQVpLqWtbfoZeHXPnFG8XyEWPPlsIwUwQl6wVoUJKLmiVL_6RN3FJU_2cZozSjip2QK-PyNY7cgKn5-RHk_aaEn3oWteu9aHrSl-e8ky2JrjakvX53jOmZMsFqa45ut8-wP6_eXp9cXXKPXmfC_y59yb90qLnfad_bDf6q6DXW_Zpo9f8L-EinSs</recordid><startdate>201005</startdate><enddate>201005</enddate><creator>Alam, Todd M.</creator><creator>Alam, M. Kathleen</creator><general>John Wiley & Sons, Ltd</general><general>Wiley</general><general>Wiley Subscription Services, Inc</general><scope>BSCLL</scope><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>7SC</scope><scope>7U5</scope><scope>8FD</scope><scope>JQ2</scope><scope>L7M</scope><scope>L~C</scope><scope>L~D</scope></search><sort><creationdate>201005</creationdate><title>Development of variance-filtered instrumental transfer methods for high-resolution NMR spectroscopy</title><author>Alam, Todd M. ; Alam, M. Kathleen</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c3927-f8de896ff1a81eeaea3af52f730715f2e44e165072260daf0e26439d8cc11f443</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2010</creationdate><topic>Calibration</topic><topic>Chemistry</topic><topic>Chemometrics</topic><topic>direct standardization (DS)</topic><topic>Exact sciences and technology</topic><topic>General and physical chemistry</topic><topic>General. Nomenclature, chemical documentation, computer chemistry</topic><topic>instrumental transfer</topic><topic>Mathematical analysis</topic><topic>NMR</topic><topic>NMR spectroscopy</topic><topic>Nuclear magnetic resonance</topic><topic>piece-wise direct standardization (PDS)</topic><topic>Spectra</topic><topic>Spectrum analysis</topic><topic>Standardization</topic><topic>Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry</topic><topic>variance-filter</topic><topic>Variances</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Alam, Todd M.</creatorcontrib><creatorcontrib>Alam, M. Kathleen</creatorcontrib><collection>Istex</collection><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>Computer and Information Systems Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Technology Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><jtitle>Journal of chemometrics</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Alam, Todd M.</au><au>Alam, M. Kathleen</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Development of variance-filtered instrumental transfer methods for high-resolution NMR spectroscopy</atitle><jtitle>Journal of chemometrics</jtitle><addtitle>J. Chemometrics</addtitle><date>2010-05</date><risdate>2010</risdate><volume>24</volume><issue>5</issue><spage>261</spage><epage>272</epage><pages>261-272</pages><issn>0886-9383</issn><issn>1099-128X</issn><eissn>1099-128X</eissn><coden>JOCHEU</coden><abstract>The introduction of a variance‐filter to both direct standardization (DS) and piece‐wise direct standardization (PDS) instrumental transfer methods for the analysis of NMR spectral data is described. The variance‐filter modification allows for the identification of regions in the NMR spectra that are not adequately represented by the limited number of transfer calibration samples used during the calculation of the instrument‐to‐instrument transfer matrix. For these spectral frequencies, the corresponding portion of the transfer matrix is replaced by identity (or scaled identity) prior to the secondary instrumental data sets being transferred to the target instrument response. The spectral matching performance of the variance‐filtered instrumental transfer method as applied to high‐resolution 1H NMR spectra is presented along with possible uses and limitations. Copyright © 2010 John Wiley & Sons, Ltd.
The development and performance of variance‐filtered direct standardization (DS) and piece‐wise direct standardization (PDS) instrumental transfer methods as applied to high resolution 1H NMR spectral data is described. Use of this variance‐filter allows NMR data sets from different configurations to be combined, even in situations with incomplete transfer calibration samples.</abstract><cop>Chichester, UK</cop><pub>John Wiley & Sons, Ltd</pub><doi>10.1002/cem.1287</doi><tpages>12</tpages></addata></record> |
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| source | Wiley Online Library Journals Frontfile Complete |
| subjects | Calibration Chemistry Chemometrics direct standardization (DS) Exact sciences and technology General and physical chemistry General. Nomenclature, chemical documentation, computer chemistry instrumental transfer Mathematical analysis NMR NMR spectroscopy Nuclear magnetic resonance piece-wise direct standardization (PDS) Spectra Spectrum analysis Standardization Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry variance-filter Variances |
| title | Development of variance-filtered instrumental transfer methods for high-resolution NMR spectroscopy |
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