TPxLab

Reproducible global deconvolution and quantification of temperature-programmed catalyst data.

TPxLab turns CSV/XLSX TPR, TPD, and TPO curves into inspectable baseline corrections, editable peak components, simultaneous mixed-model fits, coordinate-aware integrals, unit-checked quantities, diagnostics, figures, and reproducible exports. One AnalysisService powers the Python API, CLI, and Tkinter GUI.

Install

Main is the tested 0.2.0 development line and is not yet a GitHub or PyPI release:

git clone https://github.com/hdkim99/TPxLab.git
cd TPxLab
python -m pip install .

The latest immutable release remains 0.1.1 (independent peak fitting):

python -m pip install \
  https://github.com/hdkim99/TPxLab/releases/download/v0.1.1/tpxlab-0.1.1-py3-none-any.whl

TPxLab is not yet published on PyPI. The release workflow is prepared for PyPI Trusted Publishing but does not contain an API token or password.

The repository social-preview candidate is the actual bundled-example result, not a mock interface.

30-second global quickstart

From a source checkout:

tpxlab analyze examples/overlapping_tpr.csv \
  --components-config examples/overlapping_components.json \
  --baseline linear \
  --output examples/output/global-analysis.xlsx \
  --figure examples/output/global-analysis.png

tpxlab-gui

The GUI follows: load and map columns/units -> baseline and detect -> add/update/remove components -> choose model, center/width bounds, fixed/shared width constraints -> fit and quantify -> inspect components/total/residual -> export. Every edit is passed through the service to the same scientific core used by the CLI.

Python API

from tpxlab import AnalysisService, AnalysisSettings, PeakSeed
from tpxlab.io import load_raw_data

raw = load_raw_data("examples/overlapping_tpr.csv")
components = [
    PeakSeed(
        332,
        220,
        540,
        model="gaussian",
        center_lower=310,
        center_upper=350,
        width_lower=5,
        width_upper=35,
    ),
    PeakSeed(
        373,
        220,
        540,
        model="lorentzian",
        center_lower=355,
        center_upper=390,
        width_lower=4,
        width_upper=25,
    ),
    PeakSeed(
        414,
        220,
        540,
        model="voigt",
        center_lower=395,
        center_upper=430,
        width_lower=4,
        width_upper=28,
    ),
]
result = AnalysisService().analyze(
    raw,
    AnalysisSettings(baseline_method="linear", fit_mode="global"),
    components,
)
print(result.global_fit.identifiable, result.global_fit.statistics.r_squared)

Support status in v0.2.0

Outputs

XLSX contains Raw, Processed, Peaks, Components, Global_fit, Settings, Metadata, and QC sheets; a directory destination writes the same layers as CSV. Exports include original channels, component curves, total curve, residual, exact constraints, parameter ordering, component parameters/Tmax/area/height/FWHM, local standard errors, component and global covariance, RSS/RMSE/R²/dof, Jacobian rank, condition number, optimizer status, active bounds, numerical rank tolerance, integration source, units, source file, and QC issues. PNG/SVG/PDF figures include raw/baseline, components/total, and residual.

Scientific scope and limitations

• Global mode minimizes one residual vector between the complete processed signal and the sum of all components. It is not a sum of separately fitted curves.
• Nonlinear decomposition can be non-unique. A full-rank local Jacobian is necessary, not sufficient, for physical uniqueness. Rank-deficient fits report unavailable covariance; boundary solutions report boundary-limited uncertainty.
• Reported covariance is the local linearized least-squares approximation. It does not replace replicate experiments, profile likelihood, or domain-informed uncertainty.
• A shared sigma or gamma should be used only when components have a defensible common broadening mechanism. TPxLab never decides that assumption automatically.
• Global component quantification integrates each fitted component against measured time. Independent mode integrates the observed bounded region. The export labels this source.
• Peak fit area is with respect to temperature; calibrated detector integration is with respect to time. Both are labeled separately.
• Baseline and model choices remain analytical assumptions requiring residual review. TPxLab fits positive peaks and does not infer gas identity, chemistry, oxidation state, stoichiometry, or expected consumption.
• Non-monotonic temperature programs are flagged; repeated temperature ranges require user review.

Definitions, equations, parameter ordering, and validation details are in Scientific methods. The provisional, explicitly non-stable export contract is in Interchange metadata.

Related tools

• Ordifile — chromatographic data standardization.
• ReactorCheck — catalytic reactor calculation and QC.
• OperandoMerge — heterogeneous experiment timeline alignment.

These are independent repositories. Direct cross-project adapters are planned interoperability, not a current TPxLab feature.

Development

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

Runtime dependencies use permissive licenses compatible with MIT: NumPy/SciPy/pandas (BSD), Pint (BSD), Matplotlib (PSF-based), and openpyxl (MIT). See pyproject.toml for the declared dependency set and CONTRIBUTING.md for the scientific contribution policy.