Gaussian chemometrics

It is likely that many of the most exciting advances in ROA over the next few years will be in computational approaches. In particular, the implementation of basis functions and computational procedures for modelling ROA spectra in both the GAUSSIAN and DALTON suites has recently provided several new insights into ROA spectra-structure relationships [67-71]. However, we will not review such computational modelling work here but summarize the application of chemometric tools for analysing measured ROA spectra. 

C.R. Mittermayr, S.G. Nikolov, H. Hutter and M. Grasserbauer, Wavelet De-noising of Gaussian Peaks A Comparative Study, Chemometrics Intelligent Laboratory Systems 34 (1996) 187-202. 

A combination of mathematical and chemometrical techniques has been proposed by Verberckmoes et al. [61 ] for umavelling the contributions of differently coordinated TMl to DR spectra such as Co in zeoHte A. Subsequently to the decomposition of the spectra in Gaussian bands with the commercial software package Grams 386, the chemometrical methods PGA (Principal Component Analysis) and SIMPLISMA (SIMPLe-to-use Interactive Self-Modeling Analysis) were apphed to receive the spectra and intensities of the pvue components. In this way the DRS of CoA dehydrated at 400 °C was resolved into two components of trigonal and pseudo-tetrahedral symmetry. 

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