SpectroChemPy

Conda Conda

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

For maintainers

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

License

CeCILL-B FREE SOFTWARE LICENSE AGREEMENT