X-PERT: a user-friendly expert system for molecular structure elucidation by spectral methods

A new expert system, X-PERT, is described in detail for molecular structure elucidation using IR, 1H-NMR and 13C-NMR spectra. The system was designed to provide a high degree of user-friendliness. It features convenient and operationally simple aids for information exchange with the user, which allows intervention by the chemist at any stage while solving the problem. X-PERT is supplied with various explanatory facilities. This gives the chemist an opportunity to get explanations for every decision taken by the program and to control each step of the calculations. If an emergency arises, the program offers the chemist an advice adequate for the situation. A highly graphical representation of spectrum-structure information enables a quick appraisal of the current status of the program. X-PERT has been tested on a great number of spectral problems. It was found that the system could be used for solving quite complex structural problems: the level of the systemʹs user-friendliness proved to be rather high.