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Collaborative development for setup, execution, sharing and analytics of complex NMR experiments
Abstract Factory settings of NMR pulse sequences arFactory settings of NMR pulse sequences are rarely ideal for every scenario in which they are utilised. The optimisation of NMR experiments has for many years been performed locally, with implementations often specific to an individual spectrometer. Furthermore, these optimised 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 optimisation 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.org) 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. © 2013 Elsevier Inc. All rights reserved. © 2013 Elsevier Inc. All rights reserved.
Abstractsub Factory settings of NMR pulse sequences arFactory settings of NMR pulse sequences are rarely ideal for every scenario in which they are utilised. The optimisation of NMR experiments has for many years been performed locally, with implementations often specific to an individual spectrometer. Furthermore, these optimised 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 optimisation 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.org) 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. © 2013 Elsevier Inc. All rights reserved. © 2013 Elsevier Inc. All rights reserved.
Bibtextype article  +
Doi 10.1016/j.jmr.2013.12.004  +
Has author Irvine A.G. + , Slynko V. + , Nikolaev Y. + , Senthamarai R.R.P. + , Pervushin K. +
Has extra keyword Algorithm + , Article + , Collaborative development + , Computer program + , Factual database + , Internet + , Methodology + , NMR experiment database + , NMR Wiki + , Nuclear magnetic resonance + , Nuclear magnetic resonance spectroscopy + , Pulse program optimisation + , Signal noise ratio + , Signal-to-noise prediction + , Spin dynamics analysis + , Statistics + , Algorithms + , Data Interpretation + , Databases + , Factual + , Magnetic Resonance Spectroscopy + , Nuclear Magnetic Resonance + , Biomolecular + , Signal-To-Noise Ratio + , Tool +
Has keyword Collaborative development + , NMR experiment database + , NMR Wiki + , Pulse program optimisation + , Signal-to-noise prediction + , Spin dynamics analysis +
Issn 10907807  +
Language English +
Number of citations by publication 0  +
Number of references by publication 0  +
Pages 121–129  +
Published in Journal of Magnetic Resonance +
Pubmed 24472492  +
Title Collaborative development for setup, execution, sharing and analytics of complex NMR experiments +
Type journal article  +
Volume 239  +
Year 2014 +
Creation dateThis property is a special property in this wiki. 7 November 2014 09:59:20  +
Categories Publications without license parameter  + , Publications without remote mirror parameter  + , Publications without archive mirror parameter  + , Publications without paywall mirror parameter  + , Journal articles  + , Publications without references parameter  + , Publications  +
Modification dateThis property is a special property in this wiki. 7 November 2014 09:59:20  +
DateThis property is a special property in this wiki. 2014  +
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