Application of a modified linear solvation energy relationship (LSER) model to retention on a butylimidazolium-based column for high performance liquid chromatography.
Application of a modified linear solvation energy relationship (LSER) model to retention on a butylimidazolium-based column for high performance liquid chromatography.
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DOI：
10.1016/j.chroma.2010.11.058
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发表时间：
2011-01-21
期刊：
影响因子：
--
通讯作者：
Stalcup AM
中科院分区：
文献类型：
--
作者：
Fields PR;Sun Y;Stalcup AM
在此之前，一种新的HPLC固定相的基础上，正丁基咪唑溴化物进行了研究，使用线性溶剂化能关系（LSER），系统地评估32个测试溶质和固定相之间的分子间相互作用。结果表明，在甲醇/水和乙腈/水混合物中，该体系的保留性能与传统反相体系相似。在这项工作中，LSER模型扩展包括电离分子描述符，D，它考虑到的pKa值的可电离的分析物和pH值的移动的相。D分子描述符被进一步分为D+和D−分量，分别解释了碱性和酸性溶质的电离。这是首次将弱酸性溶质和弱碱性溶质的电离项分开的研究。LSER结果与扩展的溶质集与不包括D+和D−溶质描述符进行了比较。在存在和不存在D+和D−描述符的情况下，扩展测试集获得的改善的相关性和标准误（R2：0.987 vs 0.846; se：0.051 vs 0.163（60% MeOH））支持纳入这些附加项。此外，从具有D+和D-描述符的扩展测试集的多元线性回归获得的系数与测试集仅包括中性分析物时获得的系数更一致。此外，扩展的LSER模型在预测可电离分析物的洗脱顺序方面做得更好。这项工作提供了进一步的支持证据的多峰性质的丁基咪唑固定相。
Previously, a new HPLC stationary phase based on n-butylimidazolium bromide was investigated using a linear solvation energy relationship (LSER) to systematically evaluate the intermolecular interactions between 32 test solutes and the stationary phase. The results and further comparisons with conventional reversed phase systems revealed that retention properties are similar to phenyl phases in both methanol/water and acetonitrile/water mixtures. In this work, the LSER model is extended by including the degree of ionization molecular descriptor, D, which takes into account the pKa of ionizable analytes and the pH of the mobile phase. The D molecular descriptor has been further divided into D+ and D− components that separately account for the ionization of basic and acidic solutes, respectively. This is the first study where the ionization terms for weakly acidic solutes and weakly basic solutes have been separated. LSER results obtained with the expanded solute set with and without the inclusion of the D+ and D− solute descriptors were compared. The improved correlation and standard error obtained for the expanded test set in the presence and absence of the D+ and D− descriptors (R2: 0.987 vs 0.846; se: 0.051 vs 0.163 for 60% MeOH) supports inclusion of these additional terms. Further, the coefficients obtained from the multiple linear regression for the expanded test set with the D+ and D− descriptors was more consistent with the coefficients obtained when the test set included just neutral analytes. In addition, the expanded LSER model did a better job of predicting elution order for the ionizable analytes. This work provides further supporting evidence for the multimodal nature of the butylimidazolium stationary phase.
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影响因子：
3.6
作者：
Abraham, Michael H.;Acree, William E., Jr.
通讯作者：
Acree, William E., Jr.
影响因子：
7.4
作者：
Buszewski, B;GadzalaKopciuch, RM;Kaliszan, R
通讯作者：
Kaliszan, R
影响因子：
7.4
作者：
Canals, I;Valkó, K;Rosés, M
通讯作者：
Rosés, M
DOI：
10.1016/0021-9673(92)85343-r
发表时间：
1992-06-19
期刊：
JOURNAL OF CHROMATOGRAPHY
影响因子：
--
作者：
CHEN, N;ZHANG, YK;LU, PC
通讯作者：
LU, PC
影响因子：
15
作者：
KRYGOWSKI, TM;FAWCETT, WR
通讯作者：
FAWCETT, WR