Knowledge-based spectroscopic assignment

Studying the energy level structure of di€erent molecules by means of spectroscopy is one of the ®elds in physics and chemistry. In this paper, we describe a knowledge-based system, molecular spectroscopic assignment assistant (MOSAA), which can assist researchers in the assignment of the far-infrared and infrared absorption peaks of the molecules in question by using the spectral information provided, along with a knowledge base containing known ground-state energy levels of the given molecules and spectroscopic assignment rules provided by researchers. A total of 313 rules together with their associated components (i.e., parameters, functions and properties) compose the knowledge base for MOSAA. A speci®c inference engine was designed to handle thè`trial and error'' process required for spectroscopic assignment. An overview of MOSAA as well as the testing results are discussed in this paper. Testing of the CH 18 3 OH and CD 16 3 OH spectra showed that MOSAA successfully assigned 11 testing series for each spectrum in 1/8 of the time on average required to do a manual assignment. Two series of the CD 16 3 OH spectrum assigned by MOSAA were missed in the original manual assignment.