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Journal Article

Intermolecular zero-quantum coherence NMR spectroscopy in the presence of local dipole fields

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Balla, D., & faber, C. (2008). Intermolecular zero-quantum coherence NMR spectroscopy in the presence of local dipole fields. The Journal of Chemical Physics, 128(15): 154522, pp. 1-11. doi:10.1063/1.2904564.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0013-C9C7-C
NMR experiments detecting intermolecular zero-quantum coherences (iZQCs) allow for observation of homogeneous line shapes under inhomogeneous magnetic fields. Local dipole fields impair the refocusing capacity of such experiments and render the available theoretical description of signal evolution invalid. In this article, the impact of local dipole fields on two-dimensional iZQC spectroscopy experiments was assessed by performing extensive numerical simulations, which solved the nonlinear Bloch equations for a binary solution in a magnetization array of 643 spatial points. Local dipole fields were simulated using spherical volumes with different magnetic susceptibility values corresponding to either a glass sphere or an air inclusion with a diameter of 100 μm. The local field resulted in a broadened distribution of difference frequencies between locally interacting spins and led to the dominating effect of decreasing the amplitude of the solute peak, before line broadening was observed in the spectra. From simulations using a magnetic field strength of 17.6 T, the smallest ratio of sample to inclusion volume that still allowed for observation of the solute peak was determined to be ηlimit = 215 and ηlimit = 392 for glass and air inclusions, respectively. Experimental data acquired with a 100 μm diameter glass sphere embedded in agar gel yielded a value of ηlimit = 252 and confirmed the order of magnitude obtained from the simulations. From these data, it was concluded that iZQC spectroscopy is possible as long as the relative volume occupied by air inclusions does not exceed the order of 0.1 of the sample volume. This limit, in contrast to the previous speculations, strongly excludes materials or tissues with high density of strong inhomogeneities from the investigation by iZQC spectroscopy.