Comparison of quantitative structure-retention relationship models on four stationary phases with different polarity for a diverse set of flavor compounds
文献类型：期刊论文
| 作者 | Yan, Jun1; Cao, Dong-Sheng1; Guo, Fang-Qiu1; Zhang, Liang-Xiao2; He, Min1; Huang, Jian-Hua1; Xu, Qing-Song3; Liang, Yi-Zeng1 |
| 刊名 | journal of chromatography a
 |
| 出版日期 | 2012-02-03 |
| 卷号 | 1223页码:118-125 |
| 关键词 | Quantitative structure-retention relationship (QSRR) Retention index Flavor compounds Polarity |
| 英文摘要 | a quantitative structure-retention relationship study was performed for 656 flavor compounds with highly structural diversity on four stationary phases of different polarities, using topological, constitutional, quantum chemical and geometrical descriptors. statistical methods were employed to find an informative subset that can accurately predict the gas chromatographic retention indices (ris). multivariable linear regression (mlr) was used to map the descriptors to the ris. the stability and validity of models have been tested by internal and external validation, and good stability and predictive ability were obtained. the resulting qsrr models were well-correlated, with the square of correlation coefficients for cross validation, q(2), values of 0.9595, 0.9528, 0.9595 and 0.9223 on stationary phase ov101, db5, ov17 and c20m. respectively. the molecular properties known to be relevant for gc retention index. such as molecular size, branching, electron density distribution and hydrogen bond effect were well covered by generated descriptors. the descriptors used in models on four stationary phases were compared, and some reasonable explanations about gas chromatographic retention mechanism were obtained. the model may be useful for the prediction of flavor compounds while experimental data is unavailable. (c) 2011 elsevier b.v. all rights reserved. |
| WOS标题词 | science & technology ; life sciences & biomedicine ; physical sciences |
| 类目[WOS] | biochemical research methods ; chemistry, analytical |
| 研究领域[WOS] | biochemistry & molecular biology ; chemistry |
| 关键词[WOS] | 2-dimensional gas-chromatography ; flight mass-spectrometry ; topological indexes ; prediction ; identification ; esters ; time ; descriptors ; volatiles ; gc |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000300030700015 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/138049]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 作者单位 | 1.Cent S Univ, Res Ctr Modernizat Tradit Chinese Med, Changsha 410083, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Key Lab Separat Sci Analyt Chem, Dalian 116023, Peoples R China 3.Cent S Univ, Sch Math Sci & Comp Technol, Changsha 410083, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yan, Jun,Cao, Dong-Sheng,Guo, Fang-Qiu,et al. Comparison of quantitative structure-retention relationship models on four stationary phases with different polarity for a diverse set of flavor compounds[J]. journal of chromatography a,2012,1223:118-125. |
| APA | Yan, Jun.,Cao, Dong-Sheng.,Guo, Fang-Qiu.,Zhang, Liang-Xiao.,He, Min.,...&Liang, Yi-Zeng.(2012).Comparison of quantitative structure-retention relationship models on four stationary phases with different polarity for a diverse set of flavor compounds.journal of chromatography a,1223,118-125. |
| MLA | Yan, Jun,et al."Comparison of quantitative structure-retention relationship models on four stationary phases with different polarity for a diverse set of flavor compounds".journal of chromatography a 1223(2012):118-125. |
入库方式： OAI收割
来源：大连化学物理研究所
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