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Automated assignment of NOESY NMR spectra using a knowledge based method (KNOWNOE)

Gronwald, Wolfram ; Moussa, Sherif ; Elsner, Ralph ; Jung, Astrid ; Ganslmeier, Bernhard ; Trenner, Jochen ; Kremer, Werner ; Neidig, Klaus-Peter ; Kalbitzer, Hans Robert



Abstract

Automated assignment of NOESY spectra is a prerequisite for automated structure determination of biological macromolecules. With the program KNOWNOE we present a novel, knowledge based approach to this problem. KNOWNOE is devised to work directly with the experimental spectra without interference of an expert. Besides making use of routines already implemented in AUREMOL, it contains as a central ...

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