Novel computational approaches to retention modeling in dual hydrophilic interactions/reversed phase chromatography

Obradović, Darija; Komsta, Łukasz; Agbaba, Danica

doi:10.1016/j.chroma.2020.460951

Cited by 14 publications

(4 citation statements)

References 38 publications

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“…The retention time of the analyte decreases as the aqueous phase content in the mobile phase increases in hydrophilic interaction liquid chromatography (HILIC). − There is a retention model for hydrophilic interactions that summarizes the influence of adsorption and partitioning on retention behavior in HILIC …”

Section: Resultsmentioning

confidence: 99%

Hydrogel Coating with Temperature Response Retention Behavior and Its Application in Selective Separation of Liquid Chromatography

Fan

Wang

et al. 2021

Anal. Chem.

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We reporte the double-layer hydrogel-coated mesoporous silica material as a new stationary phase for liquid chromatography. The method of combining physical coating and chemical coating was to apply hydrogel coating on the surface of silica, and finally, a new type of liquid chromatography stationary phase with in situ coating of the functional hydrogel on silica was obtained. This hydrogel-functionalized liquid chromatography stationary phase also exhibits a certain temperature responsiveness. Experimental results show that this temperature response is mainly due to changes in the hydrogen bonding between the stationary phase and the analyte at different temperatures in the column oven, which leads to changes in retention behavior. The hydrogel-coated mesoporous silica microspheres showed excellent selectivity for many polar analytes. An excellent column efficiency was obtained (139 000 plates/m for terephthalic acid) after optimization of chromatographic conditions. In addition to rapid separation of some analytes, this new hydrogel stationary phase also has certain superiority in chromatographic performance compared with other new excellent liquid chromatography stationary phases functioned by three-dimensional cross-linking systems. The important thing is that this strategy is relatively easy to prepare a new stationary phase with different properties.

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Section: Resultsmentioning

confidence: 99%

Hydrogel Coating with Temperature Response Retention Behavior and Its Application in Selective Separation of Liquid Chromatography

Fan

Wang

et al. 2021

Anal. Chem.

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“…Obradovic et al. developed a novel computational approach to identify the optimal fitting models for dual retention behavior of HILIC and RPLC, typically described with a U‐profile [155]. The considered models were analyzed on their predictive ability of retention and on the accuracy of the turning point (

φ_{m i n}

).…”

Section: Methodsmentioning

confidence: 99%

Recent applications of retention modelling in liquid chromatography

Uijl

Schoenmakers

Pirok

et al. 2020

J of Separation Science

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Recent applications of retention modelling in liquid chromatography (2015–2020) are comprehensively reviewed. The fundamentals of the field, which date back much longer, are summarized. Retention modeling is used in retention‐mechanism studies, for determining physical parameters, such as lipophilicity, and for various more‐practical purposes, including method development and optimization, method transfer, and stationary‐phase characterization and comparison. The review focusses on the effects of mobile‐phase composition on retention, but other variables and novel models to describe their effects are also considered. The five most‐common models are addressed in detail, i.e. the log‐linear (linear‐solvent‐strength) model, the quadratic model, the log–log (adsorption) model, the mixed‐mode model, and the Neue–Kuss model. Isocratic and gradient‐elution methods are considered for determining model parameters and the evaluation and validation of fitted models is discussed. Strategies in which retention models are applied for developing and optimizing one‐ and two‐dimensional liquid chromatographic separations are discussed. The review culminates in some overall conclusions and several concrete recommendations.

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“…High-performance liquid chromatography (HPLC) is often used to determine the lipophilicity of newly-synthesized biologically active and druglike compounds. [21][22][23][24][25] On the other hand, different in silico lipophilicity descriptors are widely used for the prediction of chromatographic behavior and biological and physicochemical characteristics of various molecules with biomedical importance. [26][27][28][29] In order to facilitate the discovery of new potential drugs, many drug-likeness filters were developed involving lipophilicity compounds.…”

Section: Introductionmentioning

confidence: 99%

Microwave synthesis of novel chenodeoxycholic acid esters and comparative study of chromatographic behavior and lipophilicity

Pavlović,

Grbović,

Karadžić Banjac

et al. 2023

Maced. J. Chem. Chem. Eng.

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In this study, eco-friendly microwave-assisted esterification reactions of chenodeoxycholic acid with medium-chain diols (1,2-ethanediol, 1,4-butanediol, 1,6-hexanediol, 1,8-octanediol, and 1,10-decanediol) or tetraethylene glycol were accomplished. The synthesized bile acid esters were obtained with high yields (up to 81 %) and purity in a short reaction time (15 min). It is shown that the microwave technique is a suitable method for the preparation of chenodeoxycholic acid esters. In order to obtain detailed insight into the lipophilic behavior of the studied chenodeoxycholic acid esters, a comparative study of chromatographic behavior and lipophilicity was performed. Also, the present study deals with the estimation of pH – logD profiles in order to get an overview of the changes in lipophilicity related to the pH value changes. The obtained results indicate that studied compounds have logD values in the range acceptable for potential drug candidates. Chromatographic lipophilicity of synthesized chenodeoxycholic acid esters successfully correlate with in silico lipophilicity descriptors.

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Novel computational approaches to retention modeling in dual hydrophilic interactions/reversed phase chromatography

Cited by 14 publications

References 38 publications

Hydrogel Coating with Temperature Response Retention Behavior and Its Application in Selective Separation of Liquid Chromatography

Hydrogel Coating with Temperature Response Retention Behavior and Its Application in Selective Separation of Liquid Chromatography

Recent applications of retention modelling in liquid chromatography

Microwave synthesis of novel chenodeoxycholic acid esters and comparative study of chromatographic behavior and lipophilicity

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