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 stru cture elucidation using IR, H-1-NMR and C-13-NMR spectra. The system w as designed to provide a high degree of user-friendliness. It features convenient and operationally simple aids for information exchange wit h the user, which allows intervention by the chemist at any stage whil e solving the problem. X-PERT is supplied with various explanatory fac ilities. This gives the chemist an opportunity to get explanations for every decision taken by the program and to control each step of the c alculations. 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 cur rent status of the program. X-PERT has been tested on a great number o f spectral problems. It was found that the system could be used for so lving quite complex structural problems; the level of the system's use r-friendliness proved to be rather high.