Development of neural networks for identification of structural features from mass spectral data.

In this paper we present a methodology for developing optimized artificial neural network (ANN) and describe the application of this methodology to the creation of a network specialized in the identification of the structural features of compounds from mass spectral data. We also make a critical comparison of the results obtained from the application of our methodology with those obtained by other authors who have explored similar problems with or without using predefined methodologies. We believe that our methodology and the tools needed to refine the applications can be used in other chemical problems involving the identification of structural features of compounds.