کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1207479 965268 2007 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Three-dimensional topographic index applied to the prediction of acyclic C5–C8 alkenes Kováts retention indices on polydimethylsiloxane and squalane columns
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آنالیزی یا شیمی تجزیه
پیش نمایش صفحه اول مقاله
Three-dimensional topographic index applied to the prediction of acyclic C5–C8 alkenes Kováts retention indices on polydimethylsiloxane and squalane columns
چکیده انگلیسی

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. 1Ωp, 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.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Chromatography A - Volume 1155, Issue 1, 29 June 2007, Pages 105–111
نویسندگان
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