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Comparison of quantitative structure-retention relationship models on four stationary phases with different polarity for a diverse set of flavor compounds
Yan, Jun1; Cao, Dong-Sheng1; Guo, Fang-Qiu1; Zhang, Liang-Xiao2; He, Min1; Huang, Jian-Hua1; Xu, Qing-Song3; Liang, Yi-Zeng1
KeywordQuantitative Structure-retention Relationship (Qsrr) Retention Index Flavor Compounds Polarity
Source PublicationJOURNAL OF CHROMATOGRAPHY A
2012-02-03
DOI10.1016/j.chroma.2011.12.020
Volume1223Pages:118-125
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Life Sciences & Biomedicine ; Physical Sciences
WOS SubjectBiochemical Research Methods ; Chemistry, Analytical
WOS Research AreaBiochemistry & Molecular Biology ; Chemistry
WOS Keyword2-DIMENSIONAL GAS-CHROMATOGRAPHY ; FLIGHT MASS-SPECTROMETRY ; TOPOLOGICAL INDEXES ; PREDICTION ; IDENTIFICATION ; ESTERS ; TIME ; DESCRIPTORS ; VOLATILES ; GC
AbstractA 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.
Language英语
WOS IDWOS:000300030700015
Citation statistics
Cited Times:17[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/138049
Collection中国科学院大连化学物理研究所
Affiliation1.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
Recommended Citation
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.
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