Sociedad Española de Quimiometría y Cualimetría

Logos and SEQyC Style Guide

• Style Guide

Seminars and Educational Material

• Chemometrically Speaking

Toolboxes and Code

This section gathers different software toolboxes and environments used in chemometrics and multivariate analysis, particularly focused on the processing of spectroscopic data, hyperspectral images, and exploratory data analysis. The included tools support tasks ranging from mixture decomposition and signal resolution to exploratory analysis, advanced visualization, and the extraction of relevant information from complex datasets.

• MCR-ALS GUI 2.0
  Graphical user interface for the application of Multivariate Curve Resolution–Alternating Least Squares (MCR-ALS) in MATLAB, widely used for chemical mixture resolution and the interpretation of spectral and concentration profiles.

• Multivariate Exploratory Data Analysis (MEDA) Toolbox
  Toolbox for exploratory multivariate data analysis in MATLAB, with a strong emphasis on model interpretation (PCA, ASCA) and the identification of relationships between variables.

• HYPERTOOLS v3
  Set of tools for the analysis and visualization of hyperspectral data in MATLAB, facilitating preprocessing, dimensionality reduction, interpretation of complex spectral images, and the development of multivariate models.

• Chemoface
  Integrated and user-friendly platform for chemometric analysis that combines preprocessing, multivariate analysis, and visualization, especially designed for chemical and spectroscopic data.

• CAT – Chemometrics Agile Tool
  R-based software for chemometric analysis, combining tools for DOE, preprocessing, multivariate analysis, and visualization.

• Chemotools
  Production-oriented and versatile Python library providing a unified platform for chemometric model development. It integrates spectral preprocessing methodologies with the scikit-learn API and the broader Python machine learning ecosystem, aiming to standardize and simplify the creation and deployment of robust chemometric and machine learning models for spectral data.

• Lovelace’s Square
  Non-profit code and data repository created by and dedicated to the chemometrics community.

Datasets

• Hyperspectral Remote Sensing Scenes

• Datasets – Italian Chemometrics Group

• Chemometrics Group – University of Copenhagen