SpectroChemPy

What is SpectroChemPy?

SpectroChemPy (SCPy) is a framework for processing, analyzing and modeling spectroscopic data for chemistry with Python. It is cross-platform (Linux, Windows, macOS) and features a lightweight core with optional plugins for domain-specific workflows.

Key Features

• Core Data Structure: NDDataset object with labeled axes and metadata
• Project Management: Work with multiple NDDataset objects simultaneously
• Data Processing:
  • Physical units support
  • Mathematical operations, baseline correction, automatic subtraction
  • Generic FFT with plugin-specific post-processing
• Analysis Tools:
  • SVD, PCA, MCR-ALS, EFA, PLS, fitting …
• I/O Support:
  • Import from various experiment formats
  • Export to CSV, JCAMP-DX, MATLAB …
  • Plugin-based readers (NMR TopSpin, Carroucell …)
• Plugin System:
  • Automatic discovery of optional plugins
  • Namespaced APIs: scp.nmr.read_topspin(...), scp.iris.IRIS()
  • Dataset accessors for plugin-bound operations

Official Plugins

Extend SpectroChemPy with official plugins (installed separately):

| Plugin | Install | What it provides | |--------|---------|------------------| | spectrochempy-nmr | pip install spectrochempy-nmr | Bruker TopSpin reader, NMR-specific processing | | spectrochempy-iris | pip install spectrochempy-iris | 2D-IRIS analysis tools | | spectrochempy-hypercomplex | pip install spectrochempy-hypercomplex | Quaternion / hypercomplex support | | spectrochempy-carroucell | pip install spectrochempy-carroucell | Carroucell experiment reader |

Or via conda from the spectrocat channel (conda-forge provides the dependencies):

mamba install -c spectrocat -c conda-forge spectrochempy-nmr

Plugins are discovered automatically once installed — no manual loading step required.

Experimental plugins

spectrochempy-cantera is available as an experimental plugin. It is not officially supported, not included in aggregate extras, and must be installed manually::

pip install spectrochempy-cantera

⚠️ WARNING: SpectroChemPy is under active development. The current design may undergo major changes. Please report any issues to our Issue Tracker.

Quick Links

• 📚 Documentation
• 🔌 Plugins
• 🚀 Installation Guide
• 📓 Example Notebooks
• 🐛 Issue Tracker
• 📝 How to Cite
• 💻 Source Code

For maintainers

Internal documentation for project maintainers (release procedures, incident recovery) is available in the maintainers/ directory.

License

CeCILL-B FREE SOFTWARE LICENSE AGREEMENT