Influence of descriptor database selection on modeling retention factors in capillary micellar and microemulsion electrokinetic chromatography using the solvation parameter model

IF 3.8 2区 化学 Q1 BIOCHEMICAL RESEARCH METHODS
Sanka N. Atapattu , Colin F. Poole
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引用次数: 0

Abstract

Abraham's solvation parameter model has been widely used to model retention in capillary micellar and microemulsion electrokinetic chromatography systems. To fit or predict retention factors in separation systems experimentally determined compound descriptors are required. These are typically obtained from two sources: the Abraham and Wayne State University (WSU) compound descriptor databases. Alternatively, compound descriptors can be estimated from molecular structures using computational, machine learning, and group contribution approaches without having to resort to experimental methods for compounds without assigned values in either database. Here, we compare descriptor quality for the Abraham and WSU experimental compound descriptor databases as well as computational approaches using group contribution and machine learning approaches for modelling retention in capillary micellar and microemulsion electrokinetic chromatography systems. It is shown that the WSU compound descriptor database affords a more accurate description for the retention of varied compounds while descriptors based on a machine learning approach more accurately modeled retention factors than a group contribution approach. Model standard errors and coefficients of determination for WSU descriptors varied from 0.046 to 0.116 and 0.976 to 0.996, respectively, while Abraham descriptors varied from 0.048 to 0.166 and 0.953 to 0.995, respectively. Model standard errors and coefficients of determination for machine learning descriptors ranged from 0.086 to 0.116 and 0.979 to 0.981, respectively, whereas group contribution descriptors ranged from 0.090 to 0.181 and 0.942 to 0.979, respectively. Descriptor quality is important when modeling retention in capillary micellar and microemulsion electrokinetic chromatography systems.
描述符数据库选择对用溶剂化参数模型建立毛细管胶束和微乳液电动色谱保留因子的影响
亚伯拉罕的溶剂化参数模型已被广泛用于毛细管胶束和微乳液电动色谱系统的保留模型。为了拟合或预测分离系统中的保留因子,需要通过实验确定化合物描述符。这些通常是从两个来源获得的:亚伯拉罕和韦恩州立大学(WSU)复合描述符数据库。另外,化合物描述符可以使用计算、机器学习和群体贡献方法从分子结构中估计出来,而不必诉诸实验方法来处理在任何数据库中都没有指定值的化合物。在这里,我们比较了Abraham和WSU实验化合物描述符数据库的描述符质量,以及使用群贡献和机器学习方法来模拟毛细管胶束和微乳液电动色谱系统中保留的计算方法。研究表明,WSU化合物描述符数据库对各种化合物的保留提供了更准确的描述,而基于机器学习方法的描述符比群体贡献方法更准确地建模保留因子。WSU描述符的模型标准误差和决定系数分别为0.046 ~ 0.116和0.976 ~ 0.996,Abraham描述符的模型标准误差和决定系数分别为0.048 ~ 0.166和0.953 ~ 0.995。机器学习描述符的模型标准误差和决定系数范围分别为0.086至0.116和0.979至0.981,而群体贡献描述符的范围分别为0.090至0.181和0.942至0.979。描述符的质量在毛细管胶束和微乳液电动色谱系统中是非常重要的。
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来源期刊
Journal of Chromatography A
Journal of Chromatography A 化学-分析化学
CiteScore
7.90
自引率
14.60%
发文量
742
审稿时长
45 days
期刊介绍: The Journal of Chromatography A provides a forum for the publication of original research and critical reviews on all aspects of fundamental and applied separation science. The scope of the journal includes chromatography and related techniques, electromigration techniques (e.g. electrophoresis, electrochromatography), hyphenated and other multi-dimensional techniques, sample preparation, and detection methods such as mass spectrometry. Contributions consist mainly of research papers dealing with the theory of separation methods, instrumental developments and analytical and preparative applications of general interest.
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