Toward automated assignment of nuclear magnetic resonance spectra: pattern recognition in two-dimensional correlation spectra

Computer anal. of the multiplet structure of cross peaks in phase-sensitive 2-dimensional NMR correlation spectra allows one to trace out networks of coupled spins, to measure the magnitudes and signs of the scalar coupling consts., and to det. the no. of magnetically equiv. spins at each site. Applications to mixts. of smallmols. show that pattern recognition is feasible even if the signal-to-noise ratio is low, if the multiplets are barely resolved, or if the patterns are partly disguised because of accidentally overlapping cross peaks. [on SciFinder (R)]

Published in:
Analytical Chemistry, 57, 13, 2510-16

 Record created 2006-02-22, last modified 2018-03-17

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