A graphical user interface program, JB95, based on a Windows 95© API platform has been written in the C programming language to aid in the analysis of complex molecular spectra. Dialogs provide a user interface for the calibration, linearization and manipulation of experimental data and for the generation and optimization of the simulated spectra. Resources are provided for the deconvolution of multiple overlapping rotational bands from different conformations of a molecule and for the analysis of molecular spectra when internal rotation, centrifugal distortion, nuclear quadrupole coupling interactions, large-amplitude motions and inertial-frame reorientation effects are resolved.
Dialogs for the following programs are provided from within JB95 program (user guide documents are given to the right)
IAR95.exe – Asymmetric rotor program that includes 1st order Watson centrifugal distortion terms (A or S-reduction), internal rotation terms (principal axis or ρ-axis frames) in 1st, 3rd and 5th order and inertial axis reorientation terms in 3 dimensions.
GA95.exe - Automated fitting program for rotationally resolved data using Genetic Algorithms
QUAD95.exe – Nuclear quadrupole coupling program for calculation of energy splitting to 2nd order