SpectroChemPy

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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

Installation

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.

Official Plugins

Extend SpectroChemPy with official plugins (installed separately):

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

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.

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

Quick Links

For contributors

If you want to contribute, start with:

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

License

CeCILL-B FREE SOFTWARE LICENSE AGREEMENT

Project links

Data verified by PyPI on Jul 9, 2026
Data provided by the project maintainers, verified at the time the release was uploaded to PyPI.

Key dates

PyPI data
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  • Released:
Newer release available (0.12.4)

3 maintainers

PyPI data
Data sourced directly from PyPI's database.
Avatar for atravert from gravatar.com atravert Avatar for fernandezc from gravatar.com fernandezc Avatar for spectrocat from gravatar.com spectrocat

Credits

Author: Arnaud Travert

GitHub Statistics

Data verified by PyPI on Jul 9, 2026
The GitHub source repository was provided by the project maintainers and verified by PyPI at the time of upload. Stars, forks, and open issues/PRs are derived from that repository and have not been independently verified.

License

CeCILL-B Free Software License Agreement (CECILL-B) (CeCILL-B FREE SOFTWARE LICENSE AGREEMENT)

Requires

Python >=3.11

Provides Extra

build cp dev docs interactive nmr iris tensor plugins test

Tags

spectroscopy chemistry data analysis

Classifiers

Report project as malware

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