Nuclear Magnetic Resonance (NMR) became during the two last decades an important method for biomolecular structure determination. NMR permits to study biomolecules in solution and gives access to the molecular flexibility at atomic level on a complete structure: in that respect, it is occupying a unique place in structural biology. During the first years of its development, NMR was trying to me...

BACKGROUND Understanding the aetiology of subfertility and female reproductive tract disorders at a molecular level may improve success rates in fertility treatment. Such understanding may be gained by the application of metabonomics technologies to tissues or biofluids. Metabonomics is concerned with the quantification of molecules in the metabolome and uses nuclear magnetic resonance (NMR) sp...

BCN compounds have been researched theoretically and experimentally widely. In this paper, weintroduce the theoretical prediction of ternary B-C-N compounds. NMR spectroscopy was employedextensively to study these ternary nanostructures. We discuss the utilization of chemical shiftinformation as well as ab initio calculations of nuclear shielding for H20134C9N4 structuredetermination. We calcul...

Some aryl and heteroaryl azido compounds were synthesized from the reaction of corresponding fluoro and chloro compounds with sodium azide in DMF as solvent and under various reaction conditions especially ultrasonic irradiation. Reaction of aromatic and heteroaromatic azido compound with thioacetic acid in the presence of sodium hydrogen carbonate and in methanol as solvent led to the differen...

We discovered that serious issues could arise that may complicate interpretation of metabolomic data when identical samples are analyzed at more than one NMR facility, or using slightly different NMR parameters on the same instrument. This is important because cross-center validation metabolomics studies are essential for the reliable application of metabolomics to clinical biomarker discovery....

This discussion presumes that you already have an understanding of the basic theory of NMR. There are a number of issues that should be considered when measuring NMR spectra for quantitative analysis. Many of these issues pertain to the way that the NMR signal is acquired and processed. It is usually necessary to perform Q-NMR measurements with care to obtain accurate and precise quantitative r...

a r t i c l e i n f o Keywords: Non-negative principal component analysis Local feature representation k + 1 rule NMR-based metabolomics Multivariate data analysis Proton nuclear magnetic resonance (1 H-NMR) spectroscopy is one of the major analytical platforms used in metabolomics. The data acquired from NMR experiments are frequently processed using multivariate statistical methods such as pr...

Tayyari, Fariba. Ph.D., Purdue University, December 2013. Development of Isotags for NMR Based Metabolite Profiling and Applications. Major Professor: Daniel Raftery. NMR spectroscopy is a powerful analytical tool for both qualitative and quantitative metabolite profiling analysis. However, accurate quantitative analysis of biological systems especially using one-dimensional NMR has been challe...

There is a pressing need to increase the throughput of NMR analysis in fields such as metabolomics and drug discovery. Direct injection (DI) NMR automation is recognized to have the potential to meet this need due to its suitability for integration with the 96-well plate format. However, DI NMR has not been widely used as a result of some insurmountable technical problems; namely: carryover con...

Solid-state magic-angle-spinning (MAS) NMR of proteins has undergone many rapid methodological developments in recent years, enabling detailed studies of protein structure, function and dynamics. Software development, however, has not kept pace with these advances and data analysis is mostly performed using tools developed for solution NMR which do not directly address solid-state specific issu...