Chemometrics

The main activity and recognition of our research grouplies in the field of Chemometrics. This research initially developed at the Analytical Chemistry Department of the University of Barcelona, expanded in 2004, when Prof. Tauler moved to CSIC to further apply these tools to environmental challenges.

Key Contributions

Our group’s main contribution is the development of Multivariate Curve Resolution (MCR) tools, particularly the Multivariate Curve Resolution by Alternating Least Squares (MCR-ALS) method, which has been extended to various application areas.

The MCR approach focuses on extracting pure response profiles—such as spectra, pH profiles, time profiles, and elution profiles—from unresolved chemical mixtures, even when no prior information about their nature or composition is available. Originally designed for process analysis, MCR is now widely applied to non-evolutionary multicomponent systems, including:

  • Spectroscopic imaging
  • Environmental monitoring data tables
  • Omics data analysis

More details can be found at www.mcrals.info.

Advanced Developments in MCR-ALS

The MCR-ALS method has been expanded to handle multiset and multiway data through the implementation of:

  • Multilinear and mixed modeling approaches
  • Integration of hard-soft modeling, incorporating rate laws and mass action principles
  • Quantitative constraints for enhanced accuracy
  • Evaluation of rotation ambiguities to assess the reliability of solutions
  • Consideration of data uncertainties via maximum likelihood projection approaches

The continuous improvement of these tools ensures their adaptability to new research challenges.

Expertise in Other Chemometric METHODS

Beyond MCR, our group applies other chemometric techniques, including:

  • Principal Component Analysis (PCA)
  • PLS-based regression models for calibration and classification
  • Statistical assessment methods, such as MANOVA and ASCA, for advanced multivariate data analysis

By combining chemometric innovation with environmental and analytical applications, our research continues to push the boundaries of data analysis in chemistry and environmental sciences.