spectrochempy 0.10.2

Processing, analysis and modelling Spectroscopic data for Chemistry with Python

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 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, provenance, and metadata, making it easier to build reproducible spectroscopy workflows in Python.

Key Features

• Core Data Structure: NDDataset with coordinates, units, masks, labels, provenance, 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

Official Plugins

Extend SpectroChemPy with official plugins (installed separately):

Plugin	Install	What it provides
spectrochempy-carroucell	pip install spectrochempy-carroucell	Carroucell experiment reader
spectrochempy-hypercomplex	pip install spectrochempy-hypercomplex	Quaternion / hypercomplex support
spectrochempy-iris	pip install spectrochempy-iris	2D-IRIS analysis tools
spectrochempy-nmr	pip install spectrochempy-nmr	Bruker TopSpin reader, NMR-specific processing
spectrochempy-perkinelmer	pip install spectrochempy-perkinelmer	PerkinElmer .sp IR file reader
spectrochempy-tensor	pip install spectrochempy-tensor	Tensor learning tools

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 contributors

If you want to contribute, start with:

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

Maintainer-specific release and architecture notes live in maintainers/.

License

CeCILL-B FREE SOFTWARE LICENSE AGREEMENT