Chemometrics applied to unravel multicomponent processes and mixtures

Progress in the analysis of multicomponent processes and mixtures relies on the combination of sophisticated instrumental techniques and suitable data analysis tools focused on the interpretation of the multivariate responses obtained. Despite the differences in compositional variation, complexity and origin, the raw measurements recorded in a multicomponent chemical system can be very often described with a simple model consisting of the composition-weighted sum of the signals of their pure compounds. Multivariate resolution methods have been the tools designed to unravel this pure compound information from the non-selective mixed original experimental output. The evolution of these chemometric approaches through the improvement of exploratory tools, the adaptation to work with complex data structures, the ability to introduce chemical and mathematical information in the algorithms and the better quality assessment of the results obtained is revisited. The active research on these chemometric area has allowed the successful application of these methodologies to chemical problems as complex and diverse as the interpretation of protein folding processes or the resolution of spectroscopic images.