Search Results - "Schure, Mark R"

Comparison of Orthogonality Estimation Methods for the Two-Dimensional Separations of Peptides by Gilar, Martin, Fridrich, Jessica, Schure, Mark R, Jaworski, Aleksander

“…In two-dimensional chromatography, the orthogonality of separation is important for achieving high peak capacity. In this paper, a number of different metrics…”
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Mobile phase effects in reversed-phase liquid chromatography: A comparison of acetonitrile/water and methanol/water solvents as studied by molecular simulation by Rafferty, Jake L., Siepmann, J. Ilja, Schure, Mark R.

“…Molecular simulations of water/acetonitrile and water/methanol mobile phases in contact with a C 18 stationary phase were carried out to examine the…”
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Retention Mechanism in Reversed-Phase Liquid Chromatography:  A Molecular Perspective by Rafferty, Jake L, Zhang, Ling, Siepmann, J. Ilja, Schure, Mark R

“…A detailed, molecular-level understanding of the retention mechanism in reversed-phase liquid chromatography (RPLC) has eluded analytical chemists for decades…”
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The effects of chain length, embedded polar groups, pressure, and pore shape on structure and retention in reversed-phase liquid chromatography: Molecular-level insights from Monte Carlo simulations by Rafferty, Jake L., Siepmann, J.Ilja, Schure, Mark.R.

“…Particle-based simulations using the configurational-bias and Gibbs ensemble Monte Carlo techniques are carried out to probe the effects of various…”
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How does column packing microstructure affect column efficiency in liquid chromatography? by Schure, Mark R., Maier, Robert S.

“…Full three-dimensional computer simulations of the fluid flow and dispersion characteristics of model nonporous chromatographic packings are reported…”
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Effect of Sampling Rate on Resolution in Comprehensive Two-Dimensional Liquid Chromatography by Murphy, Robert E, Schure, Mark R, Foley, Joe P

“…In “comprehensive” two-dimensional liquid chromatography, the column effluent from the first separation system (the first dimension) is sequentially sampled by…”
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A comparison of 2 micron inner diameter open tubular column liquid chromatography with pressure-driven isocratic, slip-flow, and electrochromatographic modes of operation: a theoretical study by Schure, Mark R., Beauchamp, Matthew D.

“…•Theoretical investigations show 2 µm open tube capillaries produce high performance.•The performance is compared with normal, slip-flow boundaries and…”
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Sensitivity of pore-scale dispersion to the construction of random bead packs by Maier, Robert S, Schure, Mark R, Gage, Justin P, Seymour, Joseph D

“…Pore-scale simulations of flow and transport offer the possibility of modeling laboratory-scale experiments without averaging the properties of the porous…”
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Transport properties and size exclusion effects in wide-pore superficially porous particles by Maier, Robert S., Schure, Mark R.

“…•Size exclusion significant when molecule-sol size ratio increased from 0.025 to 0.1.•Size exclusion effects include correlation between concentration and void…”
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Orthogonal separations: Comparison of orthogonality metrics by statistical analysis by Schure, Mark R., Davis, Joe M.

“…•Twenty orthogonality metrics (OMs) were calculated from 47 2D chromatograms.•Cross-correlation and principal component analyses showed that OMs were…”
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Size exclusion chromatography with superficially porous particles by Schure, Mark R., Moran, Robert E.

“…•Size exclusion chromatography is shown with superficially porous particles (SPP’s).•SPPs demonstrate faster separations.•Fully porous particles show higher…”
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The dimensionality of chromatographic separations by Schure, Mark R.

“…The box-counting or capacity dimension algorithm, known from the fractal mathematics literature, is used to measure the dimensionality D of chromatographic…”
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Ellipsoidal particles for liquid chromatography: Fluid mechanics, efficiency and wall effects by Schure, Mark R., Maier, Robert S.

“…•Packed beds of ellipsoidal-shaped particles for liquid chromatography are explored.•Performance is enhanced over spheres when wall effects are included in…”
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Simulation and theory of open-tube dispersion in short and long capillaries with slip boundaries and retention by Beauchamp, Matthew D., Schure, Mark R.

“…•Capillaries with slip boundaries are simulated using random walk techniques•Taylor-Aris dispersion theory is presented for slip boundaries including…”
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Estimation of low-level components lost through chromatographic separations with finite detection limits by Devitt, Nicole M., Davis, Joe M., Schure, Mark R.

“…•Chromatographic signal simulations investigate peaks near the limit of detection•Low-level peaks are obscured by peak overlap, not the limit of…”
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Orthogonality measurements for multidimensional chromatography in three and higher dimensional separations by Schure, Mark R., Davis, Joe M.

“…•Orthogonality metrics (OMs) are developed for n-dimensional (nD) chromatograms (n≥3).•A comprehensive 3D separation and 35 groupings of 3 1D LCs are…”
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Using molecular simulations to probe pore structures and polymer partitioning in size exclusion chromatography by Chen, Qile P., Schure, Mark R., Siepmann, J. Ilja

“…•Monte Carlo simulation methods were employed to generate various pore structures.•Compared size distribution of pore structures with that of an experimental…”
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Column selection for comprehensive two-dimensional liquid chromatography using the hydrophobic subtraction model by Lindsey, Rebecca K., Eggimann, Becky L., Stoll, Dwight R., Carr, Peter W., Schure, Mark R., Siepmann, J. Ilja

“…•A new method for 2DLC column pair (CP) selection (“2DHSM”) is presented.•On average, 2DHSM top-10 CPs resolve 14-50% more analytes than competing…”
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Molecular simulation studies of reversed-phase liquid chromatography by Lindsey, Rebecca K., Rafferty, Jake L., Eggimann, Becky L., Siepmann, J. Ilja, Schure, Mark R.

“…► A review with a focus on molecular insights obtained from recent molecular simulations. ► Background on molecular simulation techniques and system set-up. ►…”
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Modeling of dispersion in a polymeric chromatographic monolith by Koku, Harun, Maier, Robert S., Schure, Mark R., Lenhoff, Abraham M.

“…► Dispersion in a monolith modeled by random walk on a reconstructed 3D sample. ► Macroscopic column lengths show exaggerated dispersion due to imposed…”
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