Three-dimensional topographic index applied to the prediction of acyclic C5-C8 alkenes Kováts retention indices on polydimethylsiloxane and squalane columns
A novel approach is described for the prediction of gas chromatographic Kováts retention indices of 150 acyclic C5-C8 alkenes on two stationary phases (polydimethylsiloxane, PDMS, and squalane, SQ). The heuristic method was used to build multiple linear regression models using descriptors calculated...
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| Veröffentlicht in: | Journal of Chromatography A 2007-06, Vol.1155 (1), p.105-111 |
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| container_title | Journal of Chromatography A |
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| creator | Ren, Yueying Liu, Huanxiang Yao, Xiaojun Liu, Mancang |
| description | A novel approach is described for the prediction of gas chromatographic Kováts retention indices of 150 acyclic C5-C8 alkenes on two stationary phases (polydimethylsiloxane, PDMS, and squalane, SQ). The heuristic method was used to build multiple linear regression models using descriptors calculated by MODLESLAB software and CODESSA program. The resulting quantitative structure-retention relationship (QSRR) models were well-correlated, with predictive R2 values of 0.970 and 0.958 for retention indices on PDMS and SQ columns, respectively. 1Omegap, a three-dimensional (3D) topographic index, was found to play the most important role in the description of the chromatographic retention behavior of the alkenes in these two stationary phases. Moreover, this index could completely distinguish different isomers of alkene. Therefore, it can also be extended to distinguish different isomers of other compounds so that can well describe their quantitative structure-retention relationships. |
| doi_str_mv | 10.1016/j.chroma.2007.04.004 |
| format | Article |
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The heuristic method was used to build multiple linear regression models using descriptors calculated by MODLESLAB software and CODESSA program. The resulting quantitative structure-retention relationship (QSRR) models were well-correlated, with predictive R2 values of 0.970 and 0.958 for retention indices on PDMS and SQ columns, respectively. 1Omegap, a three-dimensional (3D) topographic index, was found to play the most important role in the description of the chromatographic retention behavior of the alkenes in these two stationary phases. Moreover, this index could completely distinguish different isomers of alkene. Therefore, it can also be extended to distinguish different isomers of other compounds so that can well describe their quantitative structure-retention relationships.</description><subject>Alkenes - chemistry</subject><subject>Analytical chemistry</subject><subject>Chemistry</subject><subject>Chromatographic methods and physical methods associated with chromatography</subject><subject>Chromatography, Gas - instrumentation</subject><subject>Chromatography, Gas - methods</subject><subject>Dimethylpolysiloxanes - chemistry</subject><subject>Exact sciences and technology</subject><subject>Gas chromatographic methods</subject><subject>Principal Component Analysis</subject><subject>Reproducibility of Results</subject><subject>Silicones - chemistry</subject><subject>Squalene - analogs & derivatives</subject><subject>Squalene - chemistry</subject><issn>0021-9673</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2007</creationdate><recordtype>article</recordtype><sourceid>EIF</sourceid><recordid>eNpFkcFu1DAQhn0A0VJ4A4R8gVvCOPbG8RGtKFStxKWcrcFxiBfHTu0EdR-GA8_Ci-GwK1U-jK355vdIHyFvGNQMWPvhUJsxxQnrBkDWIGoA8YxcAjSsUq3kF-RlzgcAJkE2L8gFk6JtecMuye_7MVlb9W6yIbsY0NMlzvFHwnl0hrrQ20eK8-yd7UuHLqOlc7K9M0uhaRwomqPxBd3vqn1H0f-0wWZ6G3_9_bNkmuxiw3-0RDlTOuU6R3_cflzGo8_Ox0cMlmLoaX5Y0W8PE_06hfyKPB_QZ_v6XK_It-tP9_sv1d3Xzzf7j3eVaXawVC32ElTHGN9xA40QHCWyRhijQCohlBTKdMiZLGeAArNBdgVUXTco6PkVeX_KnVN8WG1e9OSysX7bJa5ZS2hLvmoLKE6gSTHnZAc9JzdhOmoGelOhD_qkQm8qNAhdVJSxt-f89ftk-6ehs4cCvDsDmA36IWEwLj9xXceF2HH-D4GYmJg</recordid><startdate>20070629</startdate><enddate>20070629</enddate><creator>Ren, Yueying</creator><creator>Liu, Huanxiang</creator><creator>Yao, Xiaojun</creator><creator>Liu, Mancang</creator><general>Elsevier</general><scope>IQODW</scope><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>20070629</creationdate><title>Three-dimensional topographic index applied to the prediction of acyclic C5-C8 alkenes Kováts retention indices on polydimethylsiloxane and squalane columns</title><author>Ren, Yueying ; Liu, Huanxiang ; Yao, Xiaojun ; Liu, Mancang</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c250t-6ad709811353c02443a7a124cc9079449749c8a317171f0d701f78024988f90d3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2007</creationdate><topic>Alkenes - chemistry</topic><topic>Analytical chemistry</topic><topic>Chemistry</topic><topic>Chromatographic methods and physical methods associated with chromatography</topic><topic>Chromatography, Gas - instrumentation</topic><topic>Chromatography, Gas - methods</topic><topic>Dimethylpolysiloxanes - chemistry</topic><topic>Exact sciences and technology</topic><topic>Gas chromatographic methods</topic><topic>Principal Component Analysis</topic><topic>Reproducibility of Results</topic><topic>Silicones - chemistry</topic><topic>Squalene - analogs & derivatives</topic><topic>Squalene - chemistry</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Ren, Yueying</creatorcontrib><creatorcontrib>Liu, Huanxiang</creatorcontrib><creatorcontrib>Yao, Xiaojun</creatorcontrib><creatorcontrib>Liu, Mancang</creatorcontrib><collection>Pascal-Francis</collection><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>Journal of Chromatography A</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Ren, Yueying</au><au>Liu, Huanxiang</au><au>Yao, Xiaojun</au><au>Liu, Mancang</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Three-dimensional topographic index applied to the prediction of acyclic C5-C8 alkenes Kováts retention indices on polydimethylsiloxane and squalane columns</atitle><jtitle>Journal of Chromatography A</jtitle><addtitle>J Chromatogr A</addtitle><date>2007-06-29</date><risdate>2007</risdate><volume>1155</volume><issue>1</issue><spage>105</spage><epage>111</epage><pages>105-111</pages><issn>0021-9673</issn><coden>JOCRAM</coden><abstract>A novel approach is described for the prediction of gas chromatographic Kováts retention indices of 150 acyclic C5-C8 alkenes on two stationary phases (polydimethylsiloxane, PDMS, and squalane, SQ). 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| subjects | Alkenes - chemistry Analytical chemistry Chemistry Chromatographic methods and physical methods associated with chromatography Chromatography, Gas - instrumentation Chromatography, Gas - methods Dimethylpolysiloxanes - chemistry Exact sciences and technology Gas chromatographic methods Principal Component Analysis Reproducibility of Results Silicones - chemistry Squalene - analogs & derivatives Squalene - chemistry |
| title | Three-dimensional topographic index applied to the prediction of acyclic C5-C8 alkenes Kováts retention indices on polydimethylsiloxane and squalane columns |
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