Collaborative development for setup, execution, sharing and analytics of complex NMR experiments.
Factory 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.
School of Biological Sciences, Nanyang Technological University, 60 Nanyang Drive, Singapore 637551, Singapore.
Alistair G
AG
Irvine
Biozentrum of University of Basel, Klingelbergstrasse 70, Basel CH-4056, Switzerland.
Vadim
V
Slynko
Biozentrum of University of Basel, Klingelbergstrasse 70, Basel CH-4056, Switzerland.
Yaroslav
Y
Nikolaev
School of Biological Sciences, Nanyang Technological University, 60 Nanyang Drive, Singapore 637551, Singapore.
Russell R P
RR
Senthamarai
School of Biological Sciences, Nanyang Technological University, 60 Nanyang Drive, Singapore 637551, Singapore; Biozentrum of University of Basel, Klingelbergstrasse 70, Basel CH-4056, Switzerland. Electronic address: kpervushin@ntu.edu.sg.
Konstantin
K
Pervushin
D000465:Algorithms; D003627:Data Interpretation, Statistical; D016208:Databases, Factual; D020407:Internet; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D019906:Nuclear Magnetic Resonance, Biomolecular / Q000379:methods*; D059629:Signal-To-Noise Ratio; D012984:Software
Collaborative development; NMR Wiki; NMR experiment database; Pulse program optimisation; Signal-to-noise prediction; Spin dynamics analysis