Michael A. Bernstein

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NMR is routinely used to quantitate chemical species. The necessary experimental procedures to acquire quantitative data are well-known, but relatively little attention has been applied to data processing and analysis. We describe here a robust expert system that can be used to automatically choose the best signals in a sample for overall concentration(More)
Arachidonyl trifluoromethyl ketone (AACOCF3) is a slow- and tight-binding inhibitor of the human cytosolic phospholipase A2 (cPLA2) [Street et al. (1993) Biochemistry 32, 5935]. 19F and 13C NMR experiments have been carried out to elucidate the structure of the cPLA2.AACOCF3 complex. One mole of AACOCF3 per mole of enzyme is tightly bound in the active site(More)
A new procedure for automatic baseline correction of NMR data sets is presented. It is based on an improved automatic recognition of signal-free regions that uses a Continuous Wavelet transform derivative calculation, followed by a baseline modelling procedure based on the Whittaker smoother algorithm. The method has been proven to automatically flatten 1D(More)
The characterization of materials by the inherently insensitive method of NMR spectroscopy plays a vital role in chemistry. Increasingly, hyperpolarization is being used to address the sensitivity limitation. Here, by reference to quinoline, we illustrate that the SABRE hyperpolarization technique, which uses para-hydrogen as the source of polarization,(More)
Measurement of diffusion-weighted NMR spectra as a function of time allows the time-dependence of concentration and the isolated spectrum to be found for each component in a reaction, without prior assumptions about spectra, kinetics or diffusion behaviour, by data decomposition using the PARAFAC algorithm.
Nuclear magnetic resonance (NMR) spectroscopy is frequently used in the monitoring of reaction kinetics, due to its nondestructive nature and to the wealth of chemical information that can be obtained. However, when spectra of different mixture components overlap, as is common, the information available is greatly reduced, sometimes to the point where the(More)
The article describes symptoms of anxiety, depression and PTSD among Bosnian (n=17) and Colombian (n=17) torture survivors served by the Florida Center for Survivors of Torture, a programme of Gulf Coast Jewish Family Services, Inc. Information from clients enrolled in the programme for six months or more was collated over a 14 month period in order to(More)
Experimental and practical details for the use of capillary LC (CapLC)-NMR are reported. The capillary NMR probe has high sensitivity and excellent flow characteristics and we found CapLC-NMR to be best suited to samples that are truly mass limited. CapLC-NMR relies on good capillary-scale chromatography where highly concentrated peaks with a volume closely(More)
Standard 1D TOCSY and NOE experiments have limitations where signals are severely overlapped. Here, two recently published selective excitation methods are evaluated, the first of which uses a chemical shift selective filter to select a single resonance based on its chemical shift, and the second of which is a doubly selective experiment comprising a 1D(More)
A simple, cheap and flexible flowcell based on a standard 5 mm NMR tube, designed for the monitoring of reactions but of wide applicability, is described. No modification of the NMR instrument is needed, allowing the system to be employed with any conventional NMR probe and magnet. The system is robust and economical in use of reagents, and can be used for(More)