ReactorCheck

Turn reactor compositions or measured species flows into auditable catalytic metrics and QC.

ReactorCheck reads CSV/XLSX reactor data, reconstructs outlet molar flows from an explicitly confirmed internal standard or accepts direct measured flows, and runs both paths through one unit-aware scientific core. Results include reaction metrics, material closure, steady-state candidates, structured QC, calculation settings, and source provenance.

Install

Python 3.10 or newer is required. Tk is needed only for the desktop GUI. PyPI publication is prepared but has not been performed; install the current public source directly:

python -m pip install "git+https://github.com/hdkim99/ReactorCheck.git"

30-second composition quickstart

git clone https://github.com/hdkim99/ReactorCheck.git
cd ReactorCheck
python -m pip install -e .
reactorcheck analyze examples/synthetic_composition.csv \
  --config examples/synthetic_composition_config.json \
  --output reactorcheck-composition.xlsx \
  --plot reactorcheck-composition.png
reactorcheck-gui

The synthetic CO hydrogenation example is available as both CSV and XLSX. Its hand calculation reconstructs CO/H2/CH3OH/N2 outlet flows of 0.5/1.0/0.5/1.0 mol/h.

The backward-compatible direct-flow example remains available:

reactorcheck analyze examples/synthetic_reactor.csv \
  --config examples/synthetic_config.json \
  --output reactorcheck-direct.xlsx

Supported scope in 0.2.0

Scientific safeguards

ReactorCheck never chooses an internal standard or infers that it is inert. A composition configuration must name the standard, provide its feed flow, set an actual JSON boolean confirmation, and record a written assumption. Missing, zero, negative, or non-finite standard fractions stop reconstruction. Wet/dry water basis and raw/normalized treatment are independent settings; the ambiguous single composition.basis key is rejected rather than guessed.

Raw composition sums are always retained and checked against a configured tolerance. Normalization does not change the internal-standard ratio, a property covered by scientific regression tests. See docs/scientific-definitions.md and the complete composition configuration.

Outputs

Excel export contains summary, processed, qc, settings, and provenance sheets. Composition analyses preserve raw/used mole fractions, sums, source columns/units, inlet sources, reference reactant, water basis, normalization, internal-standard feed, reconstruction equation, and the user's assumption text.

Limitations

• Version 0.2 uses one configured reference reactant; multi-reactant aggregate bases and stoichiometric selectivity coefficients are planned, not inferred.
• Internal-standard reconstruction assumes F_std,out = F_std,in exactly as the user declares; ReactorCheck cannot prove nonreactivity from composition data.
• Dry-basis data cannot reconstruct water flow. H2O must not be mapped as an outlet composition on a dry basis.
• Element and measured-mass closure cover mapped species only.
• Standard-volume conversion uses the ideal-gas equation at explicit T/P.
• The steady-state detector identifies statistical candidates only.

Related tools

These are independent repositories; interoperability is planned through public tabular/JSON schemas rather than shared private code.

• Ordifile — instrument-data standardization
• ReactorCheck — this reactor-analysis tool
• TPxLab — temperature-programmed analysis
• OperandoMerge — heterogeneous timeline alignment

Development

python -m pip install -e ".[dev]"
ruff format --check .
ruff check .
mypy src
pytest
python -m build
twine check dist/*

Synthetic example data are MIT-licensed with the project. See CONTRIBUTING.md and CITATION.cff. The 1280×640 social-preview.png is the current repository social-preview candidate and is generated from the same real example.