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 combines a lightweight scientific core with optional plugins for domain-specific workflows.

Its central object, NDDataset, provides numerical data together with coordinates, units, masks, labels, history, and metadata, making it easier to build reproducible spectroscopy workflows in Python.

The history records participating operations on a dataset. It is inspectable, but it is not a complete provenance record; reproducibility also requires the originating script or notebook, inputs, environment, and parameters.

• Core Data Structure: NDDataset with coordinates, units, masks, labels, history, and metadata
• Project Management: Organize and manipulate multiple datasets within a Project
• Data Processing:
  • Unit-aware mathematical operations
  • Baseline correction, automatic subtraction, interpolation, FFT workflows
  • Core processing with plugin-specific extensions where appropriate
• Analysis Tools:
  • SVD, PCA, MCR-ALS, EFA, PLS, fitting, and related result objects
• I/O and Interoperability:
  • Import from major spectroscopy and scientific data formats
  • Export to lightweight interchange formats such as CSV, JCAMP-DX, and minimal MATLAB .mat exchange files
  • Portable NDDataset ↔ xarray.Dataset ↔ NetCDF round-trips for the maintained portable subset
  • Safe native .scp / .pscp persistence by default, with explicit legacy opt-in only for historical trusted archives
• Plugin System:
  • Automatic discovery of optional plugins
  • Namespaced APIs: scp.nmr.read_topspin(...), scp.iris.IRIS()
  • Dataset accessors for plugin-bound operations

The recommended way to install SpectroChemPy is with uv:

curl -LsSf https://astral.sh/uv/install.sh | sh   # if uv is not installed
uv venv scpy --python 3.13
source scpy/bin/activate
uv pip install spectrochempy

Alternatively, with mamba / conda:

mamba install -c spectrocat -c conda-forge spectrochempy

Or with pip:

pip install spectrochempy

See the full installation guide for platform-specific instructions, optional dependencies, and development setup.

Extend SpectroChemPy with official plugins (installed separately):

pip install works as well if you are not using uv.

Plugins are also available via conda from the spectrocat channel:

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

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

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

python -m pip install spectrochempy-cantera

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

If you want to contribute, start with:

• CONTRIBUTING.md
• the developer guide under docs/sources/devguide/
• the issue tracker

Maintainer release procedures live in maintainers/. Architecture, RFCs, and roadmap discussions are maintained in the SpectroChemPy Maintainer Repository.

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