What is chemotools?#

chemotools is an open-source Python package for spectral preprocessing and chemometric modelling. It integrates directly with the scikit-learn ecosystem, enabling reproducible and scalable development of spectroscopic models.

  • Extensive toolkit: transformers for diverse spectroscopic data.

  • Composable and scalable: pipelines that integrate directly and grow with your workflow.

  • Reliable and transparent: rigorously tested, peer-reviewed, and open.

Note

Build exactly what you need, integrate with the tools you trust, and scale without compromise.

Composable building blocks / lifecycle

Hint

Curious about scikit-learn? See the dedicated scikit-learn overview.

Extensive Toolkit#

Spectroscopy is diverse — different instruments, sample matrices, and analysis goals demand different approaches. chemotools provides a focused set of transformers for spectroscopic data and makes it simple to assemble them into preprocessing pipelines. By connecting to the wider Python ecosystem, you can leverage state-of-the-art machine learning and scientific libraries to build robust, end-to-end spectroscopic models.

Ecosystem: chemotools with sklearn, numpy and friends

Note

Connect your preprocessing with the scikit-learn ecosystem to unlock a wide toolstack for feature selection, model tuning, validation, and deployment.

Hint

Want to explore the tools at your fingertips? Visit the explore overview.

Composable and Scalable#

chemotools transforms preprocessing into a modular, composable process: each transformer follows the fit / transform API and integrates directly with scikit-learn pipelines. Preprocessing, feature selection, modelling, and validation can be chained directly — no adapters required.

This composability ensures reproducibility (pipelines are declarative), robustness (swap blocks without refactoring), and scalability (parallelization and deployment patterns leveraging already supported infrastructure by the ecosystem).

Note

From exploration to deployment, chemotools grows with your workflow.

Quality & Transparency#

chemotools combines extensibility and scalability with open-source transparency, making validation and trust easier from the start.

  • Thorough testing — covered by extensive unit tests and continuous code coverage for reliability and robustness.

  • Transparency — we provide a Software Bill of Materials (SBOM) in CycloneDX format with every release, supporting validation and clearance in regulated environments.

  • Peer-reviewed — published in the Journal of Open Source Software (JOSS) following independent peer review.

Note

Quality, transparency, and trust — built in from the start.