Knowledge-based spectroscopic assignment

摘要

Studying the energy level structure of different molecules by means of spectroscopy is one of the fields 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 specific inference engine was designed to handle the “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 CH318OH and CD316OH 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 CD316OH spectrum assigned by MOSAA were missed in the original manual assignment.