Application of digital computers in NMR lanthanide shift analysis

Authors:

• Antoni J. Rafalski,
• Jan Barciszewski,
• Michał Karoński

Abstract

For quantitative application of paramagnetic shifts observed in the NMR spectra of many organic molecules upon addition of rare earth chelates, the geometry of interaction between these molecules and the "shift reagent" must be known. The authors describe and evaluate a set of computer programs useful for routine analysis of data obtained by an NMR lanthanideinduced shift technique, namely for positioning of the lanthanide ion in reference to the substrate, and for automatic interpretation of the shifted spectra. © 1973.