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. .. image:: ./_static/devops-vectorized.png :alt: Composable building blocks / lifecycle :align: center :width: 300px .. hint:: **Curious about scikit-learn?** See the dedicated `scikit-learn overview <../explore/sklearn.html>`_. 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**. .. image:: ./_static/atom.png :class: no-background :alt: Ecosystem: chemotools with sklearn, numpy and friends :align: center :width: 340px .. 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 <../explore/index.html>`_. 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.