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Updated: Aug 23, 2026

Structure and Coordination Determination of Peptide-metal Complexes Using 1D and 2D 1H NMR
Published on: December 16, 2013
Tools and strategies for processing diffusion-ordered 2D NMR spectroscopy (DOSY) of a broad, featureless resonance:
Jan Lasse Eilertsen1, Randall W Hall, Larry S Simeral
1Department of Chemistry, Norwegian University of Sciences and Technology, 7491 Trondheim, Norway.
Unlabelled:
DOSY has been extremely successful in many studies of molecular weight distributions, especially when the components are separable along the chemical shift axis. However, an unresolved NMR resonance yields the familiar problem of overlapping exponential decays. In a study of methylaluminoxane (MAO), a set of data processing and simulation tools were developed: read Bruker data files (Matlab); preliminary non-linear least-squares fit with f-test (Matlab); movie generation of the fits (Matlab); conversion of diffusion coefficients to molecular masses through molecular volumes (Gaussian-98); and simulation of DOSY data sets for various molecular mass distributions (Mathematica). These tools are presented here and briefly compared with other DOSY analysis methods.
Electronic Supplementary Material:
Supplementary material is available in the online version of this article at http://dx.doi.org/10.1007/s00216-003-2457-1. The following Matlab and Mathematica files are made available: Plot_Raw_DOSY.m, Fit_Two_Component.m (which calls One_Gaussian_LEASTSQ.m, Two_Gaussian_LEASTSQ.m, and pFTest.m), and DOSY_theory.nb. Note: Matlab v5.2 optimization toolbox, as supplied, lacked a confidence interval subroutine; upon our request, confint.m was provided to the authors by Mathworks, Inc. Newer versions of Matlab have a similar program already included in the optimization.
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