Welcome!

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.

Note

chemometrics is work in progress. The API is still changing and new functionalities are continuously added.

• API
  • Chemometrics: A chemometrics package for Python
  • Visualisation
  • Preprocessing
  • PLS modelling
  • Multivariate curve resolution
  • Artificial data generation
• Installation
• Examples
  • Basic example of PLS calibration and regression
  • Demo of PLS regression and EMSC preprocessing
  • Demo of the Whittaker filter
  • Asymmetric Whittaker
• Contributor’s guide
  • General points
  • Focus areas
  • Licensing

Indices and tables

• Index

• Search Page