Current strategies for prediction of retention in high-performance liquid chromatography

Lochmüller, C. H.; Reese, Charles E.; Aschman, Allison J.; Breiner, Steven J.

doi:10.1016/0021-9673(93)80794-9

Cited by 44 publications

(25 citation statements)

References 60 publications

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“…Therefore, the simula tion results are shown in the form of Kovats retention indices in Figure 5. The Kovats retention index / of a solute χ (55,56) can be calculated directly from the solute partitionings using 4 = l00n + 100 log(K x /K n ) \og(K n^/ K n )\ (5) where K X1 K nj and K n +\ are the partition constants of the solute in question, the highest normal alkane (having η carbon atoms) that elutes prior to the solute, and the lowest normal alkane that elutes after the solute, respectively. It is encouraging that the elution order is predicted correctly for all eight solutes.…”

Section: Alkane Partitioning In a Helium/squalane Glc Systemmentioning

confidence: 99%

Exploring Multicomponent Phase Equilibria by Monte Carlo Simulations: Toward a Description of Gas-Liquid Chromatography

Martin

Siepmann

Schure

1999

ACS Symposium Series

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The calculation of retention times, retention indices, and partition constants is a long sought-after goal for theoretical studies in gas chromatography. Although advances in computational chemistry have improved our understanding of molecular interactions, little attention has been focused on chromatography, let alone calculations of retention properties. Configurational-bias Monte Carlo simulations in the Gibbs ensemble have been used to calculate single and multi-component phase diagrams for a variety of hydrocarbon systems. Transferable force fields for linear and branched alkanes have been derived from these simulations. Using calculations for helium/n-heptane/n-pentane systems, it is demonstrated that this approach yields very precise partition constants and free energies of transfer. Thereafter, the partitioning of linear and branched alkane solutes (with five to eight carbon atoms) between a squalane liquid phase and a helium vapor phase is investigated. The Kovats retention indices of the solutes are calculated directly from the partition constants.The underlying principles of chromatographic separation are inherently complex, being dictated by the interplay of the sample with the stationary phase (solid substrate and bonded phase) and the mobile phase that often contains a mixture of solvents. Thus predicting the retention characteristics of a solute molecule given only its structure and the experimental chromatographic conditions is one of the grand challenges in separation science. Many different methods for the prediction of retention data have appeared in the literature (for excellent reviews, see (1-5)). We note here that many attempts at this predictive capability have Corresponding author: siepmann@chem.umn.edu. 82

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Section: Alkane Partitioning In a Helium/squalane Glc Systemmentioning

confidence: 99%

Exploring Multicomponent Phase Equilibria by Monte Carlo Simulations: Toward a Description of Gas-Liquid Chromatography

Martin

Siepmann

Schure

1999

ACS Symposium Series

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“…Different strategies for prediction of liquid chromatographic retention are presented by Lochmüller et al [16]. In this review paper three strategies are mentioned: True physical models (1) including the polarity scale and correlation with solvatochromic parameters, (2) methods which assume no model, and (3) methods with an abstract or hidden model.…”

Section: Introductionmentioning

confidence: 99%

Prototypical Test Substances for a Reversed Phase in a Retention Parameter Model

Rohrschneider¹

1999

J. High Resol. Chromatogr.

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“…Over the years many practical retention models [5] for RP-HPLC, such as linear solvation energy relationships (LSER), have been developed and widely used. In this study, we have used LSER to explain retention in RP-HPLC using two kinds of ILs as additives.…”

Section: Introductionmentioning

confidence: 99%

Retention mechanism of some solutes using ionic liquids as mobile phase modifier in RP-high-performance liquid chromatography (HPLC)

Tian

Row

2010

Korean J. Chem. Eng.

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Two kinds of ionic liquid, 1-Hexyl-3-methylimidazolium tetrafluoroborate ([Hmim][BF 4 ]) and 1-Methyl-3-octylimidazolium tetrafluoroborate ([Omim][BF 4 ]), were used as additives in the linear solvation energy relationships (LSERs) model to investigate the fundamental chemical interactions governing the retention of nine aromatic compounds in acetonitrile/water mobile phases on a C 18 column. The effects of the [Hmim][BF 4 ] and [Omim] [BF 4 ] were compared and the ability of the LSERs to account for the chemical interactions underlying solute retention was shown. A comparison of predicted and experimental retention factors suggests that LSER formalism is able to reproduce adequately the experimental retention factors of the solutes studied in the different experimental conditions investigated.

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Current strategies for prediction of retention in high-performance liquid chromatography

Cited by 44 publications

References 60 publications

Exploring Multicomponent Phase Equilibria by Monte Carlo Simulations: Toward a Description of Gas-Liquid Chromatography

Exploring Multicomponent Phase Equilibria by Monte Carlo Simulations: Toward a Description of Gas-Liquid Chromatography

Prototypical Test Substances for a Reversed Phase in a Retention Parameter Model

Retention mechanism of some solutes using ionic liquids as mobile phase modifier in RP-high-performance liquid chromatography (HPLC)

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