ultrafast-fit 1.9.8

Ultrafast spectroscopy fitting toolkit

Ultrafast-Fit: CLI-Based Spectroscopy Fitting Tool

Ultrafast-Fit is a command-line tool for analyzing ultrafast spectroscopy data. It supports robust model fitting, automatic exponential component estimation, batch fitting, and various visualizations for both 1D and 2D data formats.

🚀 Installation

pip install ultrafast-fit

For editable local development:

pip install -e .

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📁 Input Format

• 1D Data: CSV with two columns: time and signal
• 2D Data: CSV with time as rows, wavelengths as columns

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📦 CLI Usage

ultrafast-fit --data-file <path> [options]

Required

• --data-file <file>: Path to input .csv, .txt, .xlsx, or .mat file

Optional Arguments

• --n-components <int>: Specify number of exponential components manually
• --max-components <int>: Max number of components to test for best AIC model [Default: 4]
• --show-plots: Show all fit plots interactively
• --export-summary: Export CSV summaries of fits
• --plot-aic: Plot AIC vs. number of components (for 1D data)
• --save-extra: Save extra visualizations like heatmaps and average fit (2D only)
• --show-every <int>: Show every N-th plot during 2D batch fitting [Default: 10]
• --heatmap: Create model comparison heatmap (2D only)
• --global-fit: Perform global fitting across all wavelengths (shared lifetimes, 2D only)
• --thermo: Run thermodynamic analysis to estimate activation energies (2D only)

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✅ Example Commands

1D Fit (Single Trace)

ultrafast-fit --data-file sample_data.csv --n-components 3 --show-plots --export-summary

2D Batch Fitting with Heatmap + Thermo

ultrafast-fit --data-file synthetic_2d_data.csv \
  --n-components 4 \
  --show-plots \
  --export-summary \
  --save-extra \
  --heatmap \
  --thermo \
  --show-every 25

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📊 Output

• results/<timestamp>/
  • best_fit_signal.csv, residuals.csv, batch_fit_summary.csv
  • best_fit_only.png, aic_vs_components.png
  • Extra: residual_heatmap.png, average_dynamic_fit.png, model_comparison_heatmap.png

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📌 Notes

• The --thermo flag performs Arrhenius-style activation energy estimation using effective rate constants across wavelengths.
• --global-fit enables multi-wavelength fitting with shared exponential lifetimes, useful for spectral consistency.

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👨‍🔬 Author

Created by Alan Arana © 2025.

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📤 PyPI Upload

To publish to TestPyPI:

python3 -m build
python3 -m twine upload --repository testpypi dist/*

To install from TestPyPI:

pip install -i https://test.pypi.org/simple/ ultrafast-fit

To publish to PyPI:

python3 -m twine upload dist/*