Collaborative development for setup, execution, sharing and analytics of complex NMR experiments
Publication date: Available online 16 December 2013
Source:Journal of Magnetic Resonance
Author(s): Alistair G. Irvine , Vadim Slynko , Yaroslav Nikolaev , Russell R.P. Senthamarai , Konstantin Pervushin
Factory settings of NMR pulse sequences are rarely ideal for every scenario in which they are utilised. The optimization of NMR experiments has for many years been performed locally, with implementations often specifi c to an individual spectrometer. Furthermore, these optimized experiments are normally retained solely for the use of an individual laboratory, spectrometer or even single user. Here we introduce a web-based service that provides a database for the deposition, annotation and optimization of NMR experiments. The application uses a Wiki environment to enable the collaborative development of pulse sequences. It also provides a flexible mechanism to automatically generate NMR experiments from deposited sequences. Multidimensional NMR experiments of proteins and other macromolecules consume significant resources, in terms of both spectrometer time and effort required to analyse the results. Systematic analysis of simulated experiments can enable optimal allocation of NMR resources for structural analysis of proteins. Our web-based application (
http://nmrplus.cloudapp.net) provides all the necessary information, includes the auxiliaries (waveforms, decoupling sequences etc.), for analysis of experiments by accurate numerical simulation of multidimensional NMR experiments. The online database of the NMR experiments, together with a systematic evaluation of their sensitivity, provides a framework for selection of the most efficient pulse sequences. The development of such a framework provides a basis for the collaborative optimisation of pulse sequences by the NMR community, with the benefits of this collective effort being available to the whole community.
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