Implementation of the expert system EXPIRS for interpretation of infrared spectra of negative ions of organic compounds

A knowledge base and a correlation table with infrared spectral band charac teristics - frequency intervals, intensity and bandwidth - of anion-radical s, carbanions, monomeric dianions, dimeric dianions, N-anions and oxyanions of organic cyano, isocyano, carbonyl, nitro, ethine and azomethine compoun ds were created. The expert system EXPIRS designed for the interpretation o f infrared spectra was successfully applied for the assignment of negative ion bands of cyano, isocyano, carbonyl, nitro, ethine and azomethine functi onal groups. Dividing die knowledge base into subbases helps in the reducti on of the alternative sets of negative species possibly presenting in the s ample satisfying the current infrared spectrum and shortened the processing time. The predicting ability of the system for determining the kind of ani ons of studied organic and bio-organic compounds and also elucidating react ion mechanisms with their participation is demonstrated. (C) 2000 Elsevier Science B.V. All rights reserved.