中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Comparison of quantitative structure-retention relationship models on four stationary phases with different polarity for a diverse set of flavor compounds
作者: Yan, Jun1;  Cao, Dong-Sheng1;  Guo, Fang-Qiu1;  Zhang, Liang-Xiao2;  He, Min1;  Huang, Jian-Hua1;  Xu, Qing-Song3;  Liang, Yi-Zeng1
关键词: Quantitative structure-retention relationship (QSRR) ;  Retention index ;  Flavor compounds ;  Polarity
刊名: JOURNAL OF CHROMATOGRAPHY A
发表日期: 2012-02-03
DOI: 10.1016/j.chroma.2011.12.020
卷: 1223, 页:118-125
收录类别: SCI
文章类型: Article
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
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.
关键词[WOS]: 2-DIMENSIONAL GAS-CHROMATOGRAPHY ;  FLIGHT MASS-SPECTROMETRY ;  TOPOLOGICAL INDEXES ;  PREDICTION ;  IDENTIFICATION ;  ESTERS ;  TIME ;  DESCRIPTORS ;  VOLATILES ;  GC
语种: 英语
WOS记录号: WOS:000300030700015
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138049
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item:

There are no files associated with this item.


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

Recommended Citation:
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.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Yan, Jun]'s Articles
 [Cao, Dong-Sheng]'s Articles
 [Guo, Fang-Qiu]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Yan, Jun]‘s Articles
 [Cao, Dong-Sheng]‘s Articles
 [Guo, Fang-Qiu]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace