chemotools
chemotools is a Python library that brings chemometric preprocessing tools into the scikit-learn ecosystem.
It provides modular transformers for spectral data, designed to plug seamlessly into your ML workflows.
Features
- Preprocessing for spectral data (baseline correction, smoothing, scaling, derivatization, scatter correction).
- Physical unit conversions (absorbance, transmittance, reflectance, Kubelka-Munk, pseudoabsorbance).
- Adaptation methods for calibration transfer between instruments (DS, PDS, x-axis interpolation).
- Fully compatible with
scikit-learnpipelines and transformers. - Simple, modular API for flexible workflows.
- Open-source, actively maintained, and published on PyPI and Conda.
Installation
Install from PyPI:
pip install chemotools
Install from Conda:
conda install -c conda-forge chemotools
Usage
Example: preprocessing pipeline with scikit-learn:
from sklearn.preprocessing import StandardScaler
from sklearn.pipeline import make_pipeline
from chemotools.baseline import AirPls
from chemotools.scatter import MultiplicativeScatterCorrection
preprocessing = make_pipeline(
AirPls(),
MultiplicativeScatterCorrection(),
StandardScaler(with_std=False),
)
spectra_transformed = preprocessing.fit_transform(spectra)
➡️ See the documentation for full details.
Development
This project uses uv for dependency management and Task to simplify common development workflows. You can get started quickly by using the predefined Taskfile, which provides handy shortcuts for common tasks:
Setup & Validation
task install # install all dependencies
task check # run formatting, linting, typing, and tests
task test # quick test run in the current environment
task coverage # run tests with coverage reporting
Testing
Run tests in your current environment:
task test # quick test
task test:quick # same as task test
Run tests across the compatibility matrix using nox:
task test:nox:list # list available nox sessions
task test:nox:core # core tests (no plotting/inspector)
task test:nox:full # full Python 3.10-3.14 matrix
task test:nox:min-sklearn # minimum scikit-learn compatibility tests
task test:nox:all # run all test matrices
Benchmarking
Profile performance of estimators:
task benchmark:list # list available benchmarks
task benchmark:list:all # show detailed benchmark registry
task benchmark:run -- --estimator adaptation.direct_standardization
task benchmark:run -- --estimator baseline.air_pls --profile regular
Building & Documentation
task build # build the package
task docs:html # build English documentation
task docs:html-all # build all language variants
For more control, use nox directly:
uv run nox --list # show all available sessions
uv run nox -s tests-3.12 # run tests on a specific Python version
uv run nox -s tests-min-sklearn-3.12 # test minimum scikit-learn version
Contributing
Contributions are welcome! Check out the contributing guide and the project board.
License
Released under the MIT License.
Compliance and Software Supply Chain Management
This project embraces software supply chain transparency by generating an SBOM (Software Bill of Materials) for all dependencies. SBOMs help organizations, including those in regulated industries, track open-source components, ensure compliance, and manage security risks.
The SBOM file is made public as an asset attached to every release. It is generated using CycloneDX SBOM generator for Python, and can be vsualized in tools like CycloneDX Sunshine.
1 maintainer
Release files for chemotools 0.4.4
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| chemotools-0.4.4.tar.gz | 48.2 MB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| chemotools-0.4.4-py3-none-any.whl | Python 3 | none | any | Details |
Total release size: 55.9 MB
Release files / chemotools-0.4.4.tar.gz
| Download URL | chemotools-0.4.4.tar.gz |
|---|---|
| Size | 48.2 MB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
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Transparency logRelease files / chemotools-0.4.4-py3-none-any.whl
| Download URL | chemotools-0.4.4-py3-none-any.whl |
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| Size | 7.7 MB |
| Tags | Python 3 |
|
SHA-256 checksum How to use checksums |
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|
Uploaded using Trusted Publishing? What is trusted publishing? |
Yes |
| Uploaded via |
twine/7.0.0 CPython/3.13.14
|
Provenance
Provenance describes where a file came from. On PyPI, provenance is shared via attestations, which provide a verifiable record of the build or publishing details. View details, limitations and caveats.
PyPI Publish Attestation
PyPI verified that this artifact, at this checksum, originated from the publisher listed below.
Signed by GitHub Actions, verified by PyPI on Sep 8, 2026.
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