SIMULATION OF INFRARED-SPECTRA - AN INFRARED SPECTRAL SIMULATION PROGRAM (SIRS) WHICH USES DARC TOPOLOGICAL SUBSTRUCTURES

The infrared spectrum of a molecule can be simulated with a computer program called DARC-SIRS. This program recognizes the substructures which characterize the molecule and searches for characteristic substructure/spectra dual relations in a database of nearly 700 fragments. These correspond to “bond FREL” fragments with varying depth and precision and to complex foci, or FOXE, organized by filiation. The spectrum simulator produces spectral bands with frequency, intensity, and width. The similarity of the simulated spectrum in comparison to the experimentally determined spectrum is evaluated with several similarity indices. The implementation of the data files and the system is described, as is the interaction between FREL, FOXE, and version 02 of SIRS. © 1990, American Chemical Society. All rights reserved.