chemometrics is a free and open source chemometric library for Python. Its main focus lies on the chemometric analysis of spectroscopic data (e.g. UV/Vis, NIR, Raman, NMR and MS). chemometrics builds on scikit-learn and extends its functionalities to support chemometric data analysis. The package provides methods for plotting, preprocessing and fitting data. In contrast to scikit-learn, chemometrics is mainly intended for interactive work.
chemometrics is work in progress. The API might still change from one release to the next.
- Contributor’s guide