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A tutorial comparison of the NMRIT and LAOCOON approaches for analyses of complex solution‐phase nuclear magnetic resonance spectra
Author(s) -
Manatt Stanley L.
Publication year - 2002
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1007
Subject(s) - chemistry , energy (signal processing) , pulse sequence , spectral line , iterative method , coupling constant , nuclear magnetic resonance , mathematics , algorithm , computer science , quantum mechanics , physics
For spin ½ nuclei the two most frequently used iterative approaches for determinations of NMR chemical shifts ( h i ) and coupling constants ( J i ), NMRIT and LAOCOON, are discussed. When multiple pulse techniques for extraction of these parameters fail or lead to complicated spectra in the cases of very strongly coupled spin systems and systems involving magnetically nonequivalent, chemical shift equivalent nuclei, recourse to these iterative methods is necessary. The former approach employs the energy levels derived from the observed transition frequencies, whereas the latter approach uses the observed transition frequencies. Derivations of the general iterative equations for both approaches are given, along with the specific equations for the ABC spin system. The matrix nature of the derivation of these equations is stressed. Also discussed is the modified NMRIT program, NMRENIT, which has major advantages over the former in cases with symmetry and in cases where not enough lines can be assigned to link all the energy levels. The advantages of the latter program over LAOCOON in certain cases are discussed. Some general advice on the use of both approaches is presented. The Hoffman energy level approach is also discussed and it is shown that it yields the same iterative equations as the LAOCOON approach. Copyright © 2002 John Wiley & Sons, Ltd.