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 characteristics –– frequency intervals, intensity and bandwidth –– of anion-radicals, carbanions, monomeric dianions, dimeric dianions, N-anions and oxyanions of organic cyano, isocyano, carbonyl, nitro, ethine and azomethine compounds were created. The expert system EXPIRS designed for the interpretation of infrared spectra was successfully applied for the assignment of negative ion bands of cyano, isocyano, carbonyl, nitro, ethine and azomethine functional groups. Dividing the knowledge base into subbases helps in the reduction of the alternative sets of negative species possibly presenting in the sample satisfying the current infrared spectrum and shortened the processing time. The predicting ability of the system for determining the kind of anions of studied organic and bio-organic compounds and also elucidating reaction mechanisms with their participation is demonstrated.