PRACTICAL APPLICATION OF NEUROMIMETIC NET WORKS TO (INFRARED AND MASS) SPECTROSCOPIC DATA FOR STRUCTURAL ELUCIDATION

In the last few years, intensive research by several groups has shown that neural networks can be used to analyse spectral data for structur al elucidation, and that their performance approaches that of an exper t in the field. The construction of such networks, their training and evaluation, requires large structural and spectral databases and signi ficant computational resources and time. However, once the network has been completed it can be used very effectively for practical applicat ions on an ordinary desktop computer. In this article we describe the methodology for creating such a network for infrared and mass spectra, and present a program for use on a personal computer, either connecte d to a spectrometer or independently. The program accepts data in ASCI I format, both for the network description and for the spectral inform ation. This approach permits the use of neural networks in an analytic al laboratory with limited computational resources.