Development of multivariate curve resolution program based on self-modeling techniques for chemical applications

Abstract

A technique for characterization of multi-component system has been implemented. The program SMCR version 1.0 was developed to resolve the UV-visible spectra and chromatogram. The program resolves spectra into concentration and absorptivity profiles of significant components using self-modeling curve resolution techniques based on Orthogonal Projection Approach (OPA), Simple-to-use interactive self-modeling mixture analysis (SIMPLISMA) and Evolving Factor Analysis (EFA) methods. The program was developed in MATLAB version 6.5 (MathWorks, Inc.). The efficiency and validation of the program were performed with simulated spectra in acid-dissociation, metal-ligand complexation and chromatographic systems. The resolved concentration and absorptivity profiles from three methods are in good agreement with the presetting values. The EFA method gives the best results of three methods. The program was later used to resolve the experimental spectra of two-step reaction between 3-chlorophenyl-hydarzonopropane dinitrial and 2-meracaptoethanal and copper-glycine and copper-alanine complexation systems. The concentration profiles of these systems are in good agreement with previous studies.