Development of simple factor analysis program for spectrochemical application

Abstract

By means of the Factor Analysis (FA), a multivariate technique for studying matrices of data, the Program MTFA version 1.0 was developed to resolve the UV/visible absorption spectra. The MTFA contains three files: MTFA1.FOR, Matrix.FOR, and Print.FOR implemented in fortran language using Microsoft FORTRAN 5.1 on personal computer. At first, the efficiency and validation of the program were tested by the simulated spectra which generated by four artificial components and plus/minus by two levels of random error: 0.0005, and 0.0015 absorbance units. The simulated spectra were able to be resolved by the program with high accuracy. The program was later used to discriminate the experimental spectra of the complexes formed between Cu(II) and glycine (GlyH), and between Cu(II) and alanine (AlaH) during the pH titration in the acid region ranging from 1 to 7. The program results strongly establish that there are "four" components associated the both systems.In such system of Cu-GlyH, the four components are Cu2+, CuGlyH2+, CuGly+ and CuGly2; and Cu2+, CuAlaH2+, CuAla- and CuAla2 for the system of Cu-AlaH, respectively. In addition, by the use of concentration profiles and molar absorptivities obtained from the program, the complex formation constants of Cu-GlyH and Cu-AlaH were obtained.