Multivariate Curve Resolution—Alternating Least Squares and Kinetic Modeling Applied to Near-Infrared Data from Curing Reactions of Epoxy Resins: Mechanistic Approach and Estimation of Kinetic Rate Constants
This study describes the combination of multivariate curve resolution–alternating least squares with a kinetic modeling strategy for obtaining the kinetic rate constants of a curing reaction of epoxy resins. The reaction between phenyl glycidyl ether and aniline is monitored by near-infrared spectro...
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| Veröffentlicht in: | Applied spectroscopy 2006-02, Vol.60 (2), p.174-181 |
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| container_title | Applied spectroscopy |
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| creator | Garrido, M. Larrechi, M. S. Rius, F. X. |
| description | This study describes the combination of multivariate curve resolution–alternating least squares with a kinetic modeling strategy for obtaining the kinetic rate constants of a curing reaction of epoxy resins. The reaction between phenyl glycidyl ether and aniline is monitored by near-infrared spectroscopy under isothermal conditions for several initial molar ratios of the reagents. The data for all experiments, arranged in a column-wise augmented data matrix, are analyzed using multivariate curve resolution–alternating least squares. The concentration profiles recovered are fitted to a chemical model proposed for the reaction. The selection of the kinetic model is assisted by the information contained in the recovered concentration profiles. The nonlinear fitting provides the kinetic rate constants. The optimized rate constants are in agreement with values reported in the literature. |
| doi_str_mv | 10.1366/000370206776023395 |
| format | Article |
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The optimized rate constants are in agreement with values reported in the literature.</description><identifier>ISSN: 0003-7028</identifier><identifier>EISSN: 1943-3530</identifier><identifier>DOI: 10.1366/000370206776023395</identifier><identifier>PMID: 16542569</identifier><language>eng</language><publisher>London, England: SAGE Publications</publisher><subject>Algorithms ; Computer Simulation ; Data Interpretation, Statistical ; Epoxy Resins - analysis ; Epoxy Resins - chemistry ; Hardness ; Hardness Tests - methods ; Kinetics ; Least-Squares Analysis ; Materials Testing - methods ; Models, Chemical ; Models, Statistical ; Multivariate Analysis ; Phase Transition ; Spectrophotometry, Infrared - methods</subject><ispartof>Applied spectroscopy, 2006-02, Vol.60 (2), p.174-181</ispartof><rights>2006 Society for Applied Spectroscopy</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c341t-f4bbaacaeb79c540f7f51e5434e8361e5563c433db409d14b43d163134a590683</citedby><cites>FETCH-LOGICAL-c341t-f4bbaacaeb79c540f7f51e5434e8361e5563c433db409d14b43d163134a590683</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://journals.sagepub.com/doi/pdf/10.1366/000370206776023395$$EPDF$$P50$$Gsage$$H</linktopdf><linktohtml>$$Uhttps://journals.sagepub.com/doi/10.1366/000370206776023395$$EHTML$$P50$$Gsage$$H</linktohtml><link.rule.ids>314,778,782,21806,27911,27912,43608,43609</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/16542569$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Garrido, M.</creatorcontrib><creatorcontrib>Larrechi, M. S.</creatorcontrib><creatorcontrib>Rius, F. X.</creatorcontrib><title>Multivariate Curve Resolution—Alternating Least Squares and Kinetic Modeling Applied to Near-Infrared Data from Curing Reactions of Epoxy Resins: Mechanistic Approach and Estimation of Kinetic Rate Constants</title><title>Applied spectroscopy</title><addtitle>Appl Spectrosc</addtitle><description>This study describes the combination of multivariate curve resolution–alternating least squares with a kinetic modeling strategy for obtaining the kinetic rate constants of a curing reaction of epoxy resins. The reaction between phenyl glycidyl ether and aniline is monitored by near-infrared spectroscopy under isothermal conditions for several initial molar ratios of the reagents. The data for all experiments, arranged in a column-wise augmented data matrix, are analyzed using multivariate curve resolution–alternating least squares. The concentration profiles recovered are fitted to a chemical model proposed for the reaction. The selection of the kinetic model is assisted by the information contained in the recovered concentration profiles. The nonlinear fitting provides the kinetic rate constants. The optimized rate constants are in agreement with values reported in the literature.</description><subject>Algorithms</subject><subject>Computer Simulation</subject><subject>Data Interpretation, Statistical</subject><subject>Epoxy Resins - analysis</subject><subject>Epoxy Resins - chemistry</subject><subject>Hardness</subject><subject>Hardness Tests - methods</subject><subject>Kinetics</subject><subject>Least-Squares Analysis</subject><subject>Materials Testing - methods</subject><subject>Models, Chemical</subject><subject>Models, Statistical</subject><subject>Multivariate Analysis</subject><subject>Phase Transition</subject><subject>Spectrophotometry, Infrared - methods</subject><issn>0003-7028</issn><issn>1943-3530</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2006</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNp9kc1uEzEUhS0EoqHwAiyQV-ymtcc_k2EXhVAqEpACrEd3PHdaV5NxansquuMheDFegSfBboJYILGyffWdc651CHnJ2RkXWp8zxkTFSqarSrNSiFo9IjNeS1EIJdhjMstAkYj5CXkWwk16qlqop-SEayVLpesZ-bmZhmjvwFuISJeTv0O6xeCGKVo3_vr-YzFE9CNEO17RNUKI9PPtBB4DhbGjH-yI0Rq6cR0OGVns94PFjkZHPyL44nLsfaI7-hYi0N67XQ7J5BbB5IxAXU9Xe_ftPgfbMbyhGzTXMNqQnZOhd2CuH-JWabSDrMqiP-Hbh9WTU4QxhufkSQ9DwBfH85R8fbf6snxfrD9dXC4X68IIyWPRy7YFMIBtVRslWV_1iqOSQuJc6HRTWhgpRNdKVndctlJ0XAsuJKia6bk4Ja8Pvmm_2wlDbHY2GBwGGNFNoUmtKFFylsDyABrvQvDYN3uffuHvG86aXGTzb5FJ9OroPrU77P5Kjs0l4PwABLjC5sZNqaQh_M_yN4MDqqE</recordid><startdate>200602</startdate><enddate>200602</enddate><creator>Garrido, M.</creator><creator>Larrechi, M. 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X.</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>Applied spectroscopy</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Garrido, M.</au><au>Larrechi, M. S.</au><au>Rius, F. X.</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Multivariate Curve Resolution—Alternating Least Squares and Kinetic Modeling Applied to Near-Infrared Data from Curing Reactions of Epoxy Resins: Mechanistic Approach and Estimation of Kinetic Rate Constants</atitle><jtitle>Applied spectroscopy</jtitle><addtitle>Appl Spectrosc</addtitle><date>2006-02</date><risdate>2006</risdate><volume>60</volume><issue>2</issue><spage>174</spage><epage>181</epage><pages>174-181</pages><issn>0003-7028</issn><eissn>1943-3530</eissn><abstract>This study describes the combination of multivariate curve resolution–alternating least squares with a kinetic modeling strategy for obtaining the kinetic rate constants of a curing reaction of epoxy resins. The reaction between phenyl glycidyl ether and aniline is monitored by near-infrared spectroscopy under isothermal conditions for several initial molar ratios of the reagents. The data for all experiments, arranged in a column-wise augmented data matrix, are analyzed using multivariate curve resolution–alternating least squares. The concentration profiles recovered are fitted to a chemical model proposed for the reaction. The selection of the kinetic model is assisted by the information contained in the recovered concentration profiles. The nonlinear fitting provides the kinetic rate constants. The optimized rate constants are in agreement with values reported in the literature.</abstract><cop>London, England</cop><pub>SAGE Publications</pub><pmid>16542569</pmid><doi>10.1366/000370206776023395</doi><tpages>8</tpages></addata></record> |
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| ispartof | Applied spectroscopy, 2006-02, Vol.60 (2), p.174-181 |
| issn | 0003-7028 1943-3530 |
| language | eng |
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| source | MEDLINE; SAGE Complete A-Z List |
| subjects | Algorithms Computer Simulation Data Interpretation, Statistical Epoxy Resins - analysis Epoxy Resins - chemistry Hardness Hardness Tests - methods Kinetics Least-Squares Analysis Materials Testing - methods Models, Chemical Models, Statistical Multivariate Analysis Phase Transition Spectrophotometry, Infrared - methods |
| title | Multivariate Curve Resolution—Alternating Least Squares and Kinetic Modeling Applied to Near-Infrared Data from Curing Reactions of Epoxy Resins: Mechanistic Approach and Estimation of Kinetic Rate Constants |
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