Desarrollo de un sistema de imagen NIR hiperespectral y aplicación de métodos quimiométricos multidimensionales

The aim of this project can be split into two sub-objectives but with coincident application field, data structure, and both needed of a similar complex, multidimensional, chemometric data treatment of the recorded analytical signal. The main part of the project is the evaluation and latter application of a NIR camera coupled to an acousto-optical tunable filter (AOTF). This camera produces an hyperspectral image that allows the chemical spatial discrimination of the photographed surface. Since the structure of the recorded data is three-dimensional, the developing and application of three-dimensional chemometric procedures to extract the useful chemical/physical information is needed. The project considers a systematic study of the effect of the particle size, its distribution, etc. on the spectral base line and the evaluation of several chemometric pretreatments to reduce it. Its applications to pharmaceutical analysis is integrated in the framework of Process Analytical Technologies (PAT) defined by the Federal Drug Administration (FDA). We also plan to continue a research line based on the application of lipase enzymes to the kinetics determination of chiral compounds of pharmaceutical interest. These enzymes have already demonstrated an enantioselectivity activity to esterification/amidation reactions in organic solvents, which facilitates its application to analytes with low water solubility. The record of the solution spectra variation with time produces a multidimensional signal that, as in the image case, has to be treated with appropiated multidimensional chemometric algorithms. We expect that the application of these algorithms on so different chemical data have a synergistic effect on its development.