Nuclear magnetic resonance resolution

Brown, J.K. and W.R. Ladner Jr (1960), Distribution in coallike materials by high-resolution nuclear magnetic resonance spectroscopy . Fuel, Vol. 39, p. 87. 

Ahn C B and Cho Z H 1989 A generalized formulation of diffusion effects in pm resolution nuclear magnetic-resonance imaging Med. Rhys. 16 22-8... 

Banwell C N and Primas H 1963 On the analysis of high-resolution nuclear magnetic resonance spectra. I. Methods of calculating NMR spectra Mol. Phys. 6 225-56... 

Proton chemical shift data from nuclear magnetic resonance has historically not been very informative because the methylene groups in the hydrocarbon chain are not easily differentiated. However, this can be turned to advantage if a polar group is present on the side chain causing the shift of adjacent hydrogens downfteld. High resolution C-nmr has been able to determine position and stereochemistry of double bonds in the fatty acid chain (62). Broad band nmr has also been shown useful for determination of soHd fat content. 

Spectrometric Analysis. Remarkable developments ia mass spectrometry (ms) and nuclear magnetic resonance methods (nmr), eg, secondary ion mass spectrometry (sims), plasma desorption (pd), thermospray (tsp), two or three dimensional nmr, high resolution nmr of soHds, give useful stmcture analysis information (131). Because nmr analysis of or N-labeled amino acids enables determiaation of amino acids without isolation from organic samples, and without destroyiag the sample, amino acid metaboHsm can be dynamically analy2ed (132). Proteia metaboHsm and biosynthesis of many important metaboUtes have been studied by this method. Preparative methods for labeled compounds have been reviewed (133). 

In this chapter, three methods for measuring the frequencies of the vibrations of chemical bonds between atoms in solids are discussed. Two of them, Fourier Transform Infrared Spectroscopy, FTIR, and Raman Spectroscopy, use infrared (IR) radiation as the probe. The third, High-Resolution Electron Enetgy-Loss Spectroscopy, HREELS, uses electron impact. The fourth technique. Nuclear Magnetic Resonance, NMR, is physically unrelated to the other three, involving transitions between different spin states of the atomic nucleus instead of bond vibrational states, but is included here because it provides somewhat similar information on the local bonding arrangement around an atom. 

J. Chem. Ed., 49, No. 8, (1972), 560. Pople, Schneider Bernstein, High-Resolution Nuclear Magnetic Resonance, (New York McGraw-Hill, 1959). 

J. A. Pople, W. G. Schneider, and H. J. Bernstein, High Resolution Nuclear Magnetic Resonance, McGraw-Hill, New York, 1959, p. 281. 

J. W. Emsley, j. Feeney and L. H. Sutcliffe, High Resolution Nuclear Magnetic Resonance Spectroscopy, Vols. 1 and 2, Pergamon Press, Oxford, 1966, Chap. 11, Fluorine-19, pp. 871-968. 

A. Chakrovosty High-resolution nuclear magnetic resonance, pp. 247-299 (136). 

A review is given of the application of Molecular Dynamics (MD) computer simulation to complex molecular systems. Three topics are treated in particular the computation of free energy from simulations, applied to the prediction of the binding constant of an inhibitor to the enzyme dihydrofolate reductase the use of MD simulations in structural refinements based on two-dimensional high-resolution nuclear magnetic resonance data, applied to the lac repressor headpiece the simulation of a hydrated lipid bilayer in atomic detail. The latter shows a rather diffuse structure of the hydrophilic head group layer with considerable local compensation of charge density. 

A field of application of MD that is beginning to bear fruit is the refinement of data from nuclear magnetic resonance (NMR) and from diffraction experiments. High-resolution NMR at frequencies around 500 MHz is able to resolve individual proton resonances of biological macromolecules in solution with molecular weights exceeding 10,000... 

Advanced techniques like molecularly imprinted polymers (MIPs), infrared/near infrared spectroscopy (FT-IR/NIR), high resolution mass spectrometry, nuclear magnetic resonance (NMR), Raman spectroscopy, and biosensors will increasingly be applied for controlling food quality and safety. 

Saupe, A., Englert, G. High-resolution nuclear magnetic resonance spectra of oriented molecules. Phys. Rev. Lett. 1963, 11, 462 64. 

T. Iwashita, Y. Mino, H. Naoki, Y. Suguira, and K. Nomoto, High-resolution proton nuclear magnetic resonance analysis of solution structures and conformational properties of muguneic acids and its metal complexes. Biochemistry 22 4842 (1983). 

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