APPLICATIONS OF ARTIFICIAL INTELLIGENCE FOR CHEMICAL INFERENCE .3. ALIPHATIC ETHERS DIAGNOSED BY THEIR LOW-RESOLUTION MASS SPECTRA AND NUCLEAR MAGNETIC RESONANCE DATA

A computer program capable of interpreting the low-resolution mass spectra of aliphatic ethers is described. This program (Heuristic dendral) makes extensive use of the dendral algorithm. In order to obtain unequivocal answers to the identity of unknown compounds an nmr subroutine was incorporated into the final stage of Heuristic dendral. As demonstrated in Table I, the use of this program either resulted in one or two candidates, if the number of theoretical possibilities is relatively low (less than 200), or at least in a drastic reduction of the number of possible structures (e.g., 10 candidates out of 989 possibilities) using solely mass spectral input. If nmr data are also employed, then a further reduction, usually leading to a single structure, is possible. © 1969, American Chemical Society. All rights reserved.