Knowledge-based spectroscopic assignment

Studying the energy level structure of different molecules by means of spec troscopy is one of the fields in physics and chemistry. In this paper, we d escribe a knowledge-based system, molecular spectroscopic assignment assist ant (MOSAA), which can assist researchers in the assignment of the far-infr ared and infrared absorption peaks of the molecules in question by using th e spectral information provided, along with a knowledge base containing kno wn ground-state energy levels of the given molecules and spectroscopic assi gnment rules provided by researchers. A total of 313 rules together with their associated components (i.e., param eters, functions and properties) compose the knowledge base for MOSAA. A sp ecific inference engine was designed to handle the "trial and error" proces s required for spectroscopic assignment. An overview of MOSAA as well as th e testing results are discussed in this paper. Testing of the (CH3OH)-O-18 and (CD3H)-H-16 spectra showed that MOSAA successfully assigned 11 testing series for each spectrum in 1/8 of the time on average required to do a man ual assignment. Two series of the (CD3H)-H-16 spectrum assigned by MOSAA we re missed in the original manual assignment. (C) 2001 Elsevier Science B.V. All rights reserved.