Report 77 04 Application of Artificial Intelligence for Stanford Chemical Inference . Tom M. Mitchell Gretchen M.

The increasing popularity of 13 C techniques and the increasing bulk of available data have motivated us to develop a computer program which generates empirical 13 C NUR rules. A natural abundance 13 C NMR spectrum which is fully proton-- decoupled consists of a number of sharp peaks ccrresponding to the resonance frequencies in the applied magnetic field of the various types of carbon atoms present in the sample. A 13 C shift is the amount a peak position deviates from a reference peak of a standard compound usually tetramethylsilane (T1s). Methods for obtaining empirical rules which correlate 13 C shifts with local structural environments within a class of compounds are cited in the literature.