chromasurr 0.1.1
Surrogate modeling and Bayesian calibration of chromatographic processes using CADET and Gaussian Processes.
License: MIT
Requires Python: <4,>=3.12
Keywords: chromatography, CADET, surrogate, Bayesian, MCMC

chromasurr – Uncertainty-Quantification Toolkit for Chromatography
===================================================================

*A lightweight Python library that couples the CADET process simulator with modern sensitivity analysis, Gaussian-process surrogates, and diagnostic tools.*

✨ Highlights
-------------

- **Vectorized KPI extractor** – Compute retention time, peak width, and number of plates from any simulation in one call (``chromasurr.metrics.extract``)
- **Global Sobol sensitivity** – One-liner ``run_sensitivity_analysis()`` to rank parameters with Saltelli sampling and automatic metric extraction
- **Gaussian-process surrogate manager** – The ``Surrogate`` class trains, prunes, and re-trains emulators in log-space; includes built-in sensitivity on the GP itself
- **Reusable process builder** – The ``BatchElution`` class provides a ready-to-use CADET process object with configurable parameters like cycle time and feed duration
- **End-to-end example** – Full demo in ``examples/chromasurr_demo.py`` covering sensitivity analysis, calibration, and UQ

🚀 Quick start
--------------

Run the demo in *≈ 60 seconds*:

.. code-block:: bash

   # 1. Clone the repository
   git clone https://github.com/talasunna/chromasurr.git && cd chromasurr

   # 2. Create environment (Python ≥ 3.10)
   python3 -m venv .venv && source .venv/bin/activate
   pip install -r requirements.txt

   # 3. Launch the demo
   python examples/chromasurr_demo.py

This runs a full workflow using a preconfigured ``BatchElution`` process and guides you through GP surrogate modeling, Sobol sensitivity analysis, and Bayesian calibration.

📦 Installation
---------------

.. code-block:: bash

   pip install git+https://github.com/talasunna/chromasurr.git

**Note** – CADET-Core must be installed or compiled on your system. See the `CADET-Core Installation Guide <https://cadet.github.io/master/getting_started/installation_core.html>`_ for details.

CADET-Process is automatically installed via pip when installing ``chromasurr``.

🛠️ Usage at a glance
---------------------

.. code-block:: python

   from chromasurr.surrogate import Surrogate
   from chromasurr.uq import perform_monte_carlo_uq, latin_hypercube_sampler
   from chromasurr.visualize import sobol_indices, summarize_results, uq_distribution
   from chromasurr.process.batch_elution import BatchElution

   # 1. Instantiate a configurable process object
   proc = BatchElution(cycle_time=600.0, feed_duration=50.0)

   # 2. Set up parameter configuration and choose metric
   param_config = {
        "ax_disp": "flow_sheet.column.axial_dispersion",
        "porosity": "flow_sheet.column.total_porosity",
    }
    bounds = {
        "ax_disp": [1e-6, 1e-2],
        "porosity": [0.35, 0.95],
    }
    metrics = ["peak_width"]

   # 3. Train surrogate
   surr = Surrogate(proc, param_config, bounds, metrics, n_train=128)
   surr.train()

   # 4. Run sensitivity analysis
   surr.analyze_sensitivity(n_samples=1024)
   sobol_results = surr.sensitivity

   # 5. Selection of most important parameters, either based on a threshold or the number of parameters you want, and retrain model based on selection
   surr.select_important_params(threshold=0.05)
   surr.retrain()

   # 6. Set up latin hypercube sampler and run uncertainty quantification
   lhs_sampler = latin_hypercube_sampler(list(surr.bounds.values()))
   uq = perform_monte_carlo_uq(surrogate=surr, sample_input=lhs_sampler, metric=metrics[0], n_samples=1000)

   # 7. Visualize your analyses: sobol indices, uq distribution, and your results
  uq_distribution(uq, metric="peak_width")

  sobol_indices(sobol_results, metric=metrics[0])

  summarize_results(
      surrogate=surr,
      metric=metrics[0],
      uq_result=uq,
  )







Sensitivity Analysis Workflow Options
--------------------------------------

- **Option 1: Run Sensitivity Analysis First, Then Train Surrogate**

  Use ``run_sensitivity_analysis`` on the CADET model to rank parameters, then train a surrogate focusing on the important ones (based on     the number of parameters you'd like to retain, or on a threshold you can decide).

- **Option 2: Train Surrogate First, Then Run Sensitivity Analysis**

  Fit a surrogate with ``Surrogate``, then analyze it with ``analyze_sensitivity()``.

Both paths support uncertainty quantification and parameter calibration workflows.

---

All public functions include **NumPy-style docstrings** and **Python 3.10+ type hints** for autocompletion and static analysis.

📚 Documentation
----------------
Docs are hosted on GitHub Pages: https://talasunna.github.io/chromasurr/

🖇️ Project structure
---------------------

.. code-block:: text

   chromasurr/
   │   __init__.py
   │   metrics.py              ← KPI extractor
   │   sensitivity.py          ← Saltelli driver + helpers
   │   surrogate.py            ← Surrogate manager
   │   uq.py                   ← Uncertainty quantification tools
   │   error_analysis.py       ← Error diagnostics
   ├── process/
   │   └── batch_elution.py    ← Configurable CADET Process class
   └── examples/
       └── chromasurr_demo.py  ← End-to-end demo script

   docs/
   tests/

📜 License
-----------

Distributed under the **MIT License** – see *LICENSE* for details.

Made with ☕ by **Tala Al-Sunna**.