Identification of crystalline structures using Moessbauer parameters and artificial neural network

Moessbauer spectroscopy is a useful technique for characterizing the valences, electronic and magnetic states, coordination symmetric and site occupancies of Fe cations. The Moessbauer parameters of Isomer Shift (I.S.) and Quadrupole Splitting (Q.S.) are useful to distinguish paramagnetic ferrous and ferric ions in several substances, while the internal magnetic field provides information on the crystallinity. A correlation is being sought between Moessbauer parameters and several structure properties of some iron-containing minerals using Artificial Neural Networks (ANN). Distinct regions of crystalline structures are defined when any two parameters are plotted, but in several cases superposition of these regions leads to erroneous conclusions. We have tried to eliminate this difficulty by using convenient axes. These axes form n-dimensional vectors as input to our ANN. In recent years ANN has shown to be a powerful technique to solve problems as pattern recognition, optimization, preview ups and downs in stock market, automatic control and identification of a mineral from a Moessbauer spectrum of Moessbauer data bank. Using ANN we have been successful in identification of crystalline structures from plots of Moessbauer spectral parameters of I.S., Q.S., and structure using Moessbauer parameters of I.S., Q.S., and polyhedral volume of a coordination site are presented. (author) 28 refs.; 4 figs.; 2 tabs