The main activity (and recognition) of our research group headed by Prof. Romà Tauler is in the field of Chemometrics. This research activity was initially developed at the Analytical Chemistry department of the University of Barcelona. In 2004, Professor Tauler moved to CSIC to expand these tools to environmentally-oriented problems.
The main contribution of this research group is the development of Multivariate Curve Resolution (MCR) tools, in particular of the Multivariate Curve Resolution by Alternating Least Squares (MCR-ALS) method, and of its extension to different application areas.
MCR group of techniques which intend the recovery of the pure response profiles (spectra, pH profiles, time profiles, elution profiles) of the chemical constituents or species of an unresolved mixture when no prior information is available about the nature and composition of these mixtures. MCR was first conceived for process analysis but nowadays is also applied to non-evolutionary multicomponent systems (e.g., spectroscopic images, environmental monitoring data tables or –omics data tables). More information can be found at www.mcrals.info. MCR-ALS method has been extended to multiset and multiway data by the implementation of multilinear and mixed modelling methods. It also allows the incorporation of mixed hard-soft modelling (based in rate and mass action type of chemical laws), and of quantitative constraints. It incorporates tools to ascertain the reliability of the solutions (evaluation of rotation ambiguities) and to take into account data uncertainties (maximum likelihood projection approaches). Its development is continuously being extended and improved.
The expertise of the group is also reflected in the application of other chemometric tools such as PCA or PLS-based regression models for calibration or classification. Also, adaptation and application of recently proposed statistical assessment tools for multivariate data analysis such as MANOVA and ASCA and related statistical methods.