title: The reduction of rotational ambiguity in soft-modeling by introducing hard models.
abstract: Rotational ambiguity is a major problem in the application of soft-modeling analysis to a variety of multivariate mixture resolution problems and particularly important in the analysis of kinetic data. Soft-modeling analyses rely on constraints that restrict the concentration profiles and/or the spectral responses of all components. The main goal of this work is to demonstrate how a hard-modeling constraint on concentration profiles drastically decreases the extent of the rotational ambiguity. Therefore, in the present paper the discussion is focused on systems in which hard-modeling information is available. The results of simulated examples reveal that the utilized hard constraint decreases the rotational ambiguity in estimated concentration profile even components that do not take part in the explicit model. In addition, the rate constant of known reaction is determined in this method.
authors: Faculty of Chemistry, Institute for Advanced Studies in Basic Sciences, Zanjan, Iran.
authors: Azadeh
authors: A
authors: Golshan
authors: Hamid
authors: H
authors: Abdollahi
authors: Marcel
authors: M
authors: Maeder