This release is a pre-release and may not be stable for production use.
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:
NDDatasetwith 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
.matexchange files - Portable
NDDataset ↔ xarray.Dataset ↔ NetCDFround-trips for the maintained portable subset - Safe native
.scp/.pscppersistence 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
- 📚 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 release procedures live in maintainers/.
Architecture, RFCs, and roadmap discussions are maintained in the
SpectroChemPy Maintainer Repository.
License
3 maintainers
Metadata
3 maintainers
Release files for spectrochempy 1.0.0rc1
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| spectrochempy-1.0.0rc1.tar.gz | 6.0 MB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| spectrochempy-1.0.0rc1-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 6.9 MB
Release files / spectrochempy-1.0.0rc1.tar.gz
| Download URL | spectrochempy-1.0.0rc1.tar.gz |
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| Size | 6.0 MB |
| Tags | Source |
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| Size | 910.2 kB |
| Tags | Python 3 |
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| Uploaded via |
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