An artificial intelligence system for computer-aided mass spectra interpretation of saturated aliphatic monohydric alcohols

The mass spectra of saturated monohydric alcohols are used in structure elucidation by means of computer programs of the artificial intelligence type. The structure generator is constrained by a structure predictor to show the sub-group structure in a fairly definite area, and spectral characteristics are also predicted. According to the commands of the structure predictor, sub-groups conforming to the mass spectra studied are then combined into molecular structures which are ranked for output. The system was tested for 218 mass spectra of 115 alcohols from different laboratories: all the correct answers were included in the 6 highest scores, with 78% for the highest score and 91% for the highest 2 scores.