An expert system for identification of lines in vibrational-rotational spectra

Abstract

An expert system for automatic identification of the complex vibrational-rotational spectra of molecules has been developed. An iteration approach is implemented in this system, in which employment of the exact combination rule is combined with determination of the spectroscopic constants by solving of the inverse problems and comparison of the calculated parameters of spectral lines with the corresponding measured values. In order to calculate the energy levels and the frequencies and intensities of lines, the Watson Hamiltonian, the Pade-Borel approximants, and generating functions are used. The system is based on the application of pattern-recognition algorithms. Recognition training makes it possible to obtain the required flexibility of the system and to use different methods of identification based on the application of combination rules both for the analysis of strong bands and for the assignment of weak single lines. The system developed can be used to analyze the spectra of the C s and C 2V molecules, as well as employ the calculated spectrum of a molecule of any type prepared in advance. This system was successfully used to identify the H 2 16 O, H 2 17 O, H 2 18 O, D2O, HDO, H 2 32 S, H 2 34 S, and H 2 33 S and molecules.