Computer-aided analysis of infrared, circular dichroism and absorption spectra.

Marquardt and Powell optimization methods without constraints on the optimized spectral parameters were employed for decomposition of complex i.r., c.d. and absorption spectra into component bands. The procedure resolved experimental spectra into eight component bands and it can be easily adjusted for a larger set of component bands. The CPU time required for achievement of satisfactory convergence of parameters for eight component bands is rather large even when using mainframe computers and therefore division of spectra into a few non-overlapped parts is advisable. The program also can be used for calculation of absorption, c.d. and difference spectra from formatted raw spectral data.