Focus on the potential of hybrid hard- and soft-MCR-ALS in time resolved spectroscopy

摘要

This work presents some strategies to obtain time-dependent concentration profiles and spectra from time resolved spectroscopic data of complex systems. Multivariate curve resolution-alternating least squares (MCR-ALS) has been of particular interest in this field because of the possibility to implement simultaneously soft-modeling constraints and kinetic models on a multibatch resolution. This approach allows circumventing a rank deficiency inherent to time resolved difference data, even in presence of interferent species. The methodology is illustrated using examples from femtosecond photochemistry and biochemistry.