Ion‐Exchan 7F42 ge Chromatography Simulator
openiex is a lightweight Python library for simulating ion-exchange separations (step gradients, continuous gradients, breakthrough curves) using steric mass-action (SMA) kinetics. It’s ideal for rapid prototyping of method development, parameter fitting, and exploring “what-if” scenarios without tying up a real column.
- Define arbitrary buffer compositions, column dimensions, and flow programs
- Model ions, proteins (or other macromolecules), and inert species
- SMA isotherm with cooperativity, steric hindrance, and kinetic rates
- Step‐gradient, linear‐gradient, and breakthrough‐curve simulations
- Fast, robust ODE solver interface with adjustable tolerances
- Plotting utilities: full chromatograms, per-species traces, internal column snapshots
- Fraction analysis: calculate yield & purity over any elution window
- Easy save/load of simulation results for later review
# Clone the repo and install in editable mode:
git clone https://github.com/you/openiex.git
cd openiex
pip install -e .- Mathematical Derivations: see the math notebook for all the SMA derivations and dimensional analysis
- Example Workflows in the
notebooks/directory
I built openiex as a personal side-project to explore modeling of ion-exchange chromatography and to have a shareable tool for my own portfolio. It’s designed to be:
- Lightweight & Accessible: No bulky licenses or vendor lock-in—ideal for small startups, academic labs, or anyone who wants to prototype without expensive commercial software.
- Highly Customizable: Every buffer, gradient, and species parameter is exposed in plain Python, so you can tailor it to your system or extend it to new applications.
- Academic researchers
- Biotech startups & PD scientists
- Core labs and CROs
I'm hoping to continue developing openiex, and I’d love your input:
- Have a feature request or found a bug?
- Want to contribute experimental data or an example notebook?
- Curious how to adapt it to your own workflows?
Feel free to open an issue or pull request on GitHub, or email me at jckeeley400@gmail.com. I’m always happy to chat and collaborate!