Phase-Specific Parameter Estimation in Chiral HPLC Using 1‑Site, 2‑Site Stochastic Models,

An R language workflow for modeling dynamic chromatographic profiles of interconverting enantiomers. The dataset includes results from overload experiments analyzed with a competitive bi-Langmuir isotherm and stochastic peak-shape analysis to obtain rate constants across multiple eluents, temperatures, and flow rates. The data was authored by Arash Mirzahosseini and last updated on 2026-04-29.

Use Cases

• Estimating forward and reverse interconversion rate constants based on stochastic peak-shape analysis described in the workflow.
• Decomposing apparent rate constants into mobile and stationary phase contributions using the described mixed-effect model and empirical Bayesian inference.
• Validating chromatographic kinetic models by comparing mobile phase-specific rate constants with off-column circular dichroism kinetics as mentioned in the description.
• Analyzing site ratios and affinities from overload experiments using the competitive bi-Langmuir isotherm approach detailed in the description.

Strengths

• Includes data from experiments across multiple eluents, temperatures, and flow rates, as stated in the description.
• The workflow is fully automated and implemented in R, providing a reproducible analysis platform.
• Results show excellent agreement with independently measured off-column circular dichroism kinetics, as noted in the description.

Limitations

• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.
• The dataset is 56.0 MB, which is a relatively small scale for some computational analyses.

Provenance

Source

figshare

Collection Method

Analysis of overload experiments using a competitive bi-Langmuir isotherm and stochastic peak-shape analysis.

Freshness

Last updated 2026-04-29 11:20:18; freshness should be verified.