Deconvolution program for non-computer scientists

Abstract

A simple deconvolution program has been written which is designed for those with little computer science experience. The program resolves infrared spectra into their Gaussian components and has been found to be particularly useful in studies of systems where hydrogen-bondings is important. By resolving the overlapping bands which result from hydrogen-bonded and non-hydrogen-bonded OH groups, one can determine the change in the percent of hydrogen-bonding in the system. Bands due to different types of hydrogen-bonding such as inter and intra-molecular hydrogen-bonding may also be resolved. The mathematics involved is much simpler than that in most deconvolution programs, and this program does not diverge even if initial guesses for band parameters are not extremely accurate. The program plots the experimental and calculated spectra every fifth iteration, and on convergence, plots the resolved curves, lists the X and Y values for each curve, and calculates the area under each curve and the per cent of the total curve.