|
613. MLDC8: Automated Analysis of NMR Spectra
by R. Laatikainen, NMR Research Group, Department of Chemistry, University of Kuopio, P.O. Box 6, SF-70211 Kuopio, Finland MLDC8 (Modified LAOCOON with Dipolar Couplings for 8 spins) is a program for automated analysis of high- resolution NMR spectra. The full procedure consists of three steps: 1. The rough adjustment of spectral parameters on the basis of integral transforms 2. The automatic assignment of lines and the iteration of the spectral parameters on the basis of the line frequencies with reassigning the lines between iteration cycles 3. The refinement of the spectral parameters taking the overlap of signals into account A detailed description of the method can be found in reference 1. An example is provided. The present version is able to handle up to 8 spin systems.Symmetry and x-approximation are not exploited in the present version. NOTE:This system is delivered in VAX COPY (ANSI D) format only. Reference: 1. Laaticainen, R., J. Magn. Reson., 92, 1 (1991). Lines of Code: 3360 FORTRAN |