Indirect spectral hard modeling for the analysis of reactive and interacting mixtures

Abstract:
We present an indirect hard modeling approach for the quantitative analysis of multicomponent mixtures with intermolecular interaction. It can be used when it is not possible to obtain calibration data in the composition region of interest. The goal of this work, specifically, is to analyze reactive systems. The new approach reduces the manual work required for modeling and renders unnecessary the assignment of bands in mixture spectra to individual components. It is based on parametric models of the pure component spectra that are made just flexible enough to fit the spectra of the unknown mixtures, and it only requires small calibration data sets that may lie in different regions of the composition space. The application to IR and Raman spectra of multicomponent systems is discussed.

Keywords:
Calibration, Parametric models, Hard models, Multivariate models, Reactive systems.

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