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A standard format and a graphical user interface for spin system specification

A standard format and a graphical user interface for spin system specification
A standard format and a graphical user interface for spin system specification
We introduce a simple and general XML format for spin system description that is the result of extensive consultations within Magnetic Resonance community and unifies under one roof all major existing spin interaction specification conventions. The format is human-readable, easy to edit and easy to parse using standard XML libraries. We also describe a graphical user interface that was designed to facilitate construction and visualization of complicated spin systems. The interface is capable of generating input files for several popular spin dynamics simulation packages.
SpinXML, NMR, EPR, simulation, visualization
124-131
Biternas, A.G.
69d23269-509e-4133-8c60-0c6952eae361
Charnock, G.T.P.
ae652a26-b302-4713-bc09-b18d0addcb57
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065
Biternas, A.G.
69d23269-509e-4133-8c60-0c6952eae361
Charnock, G.T.P.
ae652a26-b302-4713-bc09-b18d0addcb57
Kuprov, Ilya
bb07f28a-5038-4524-8146-e3fc8344c065

Biternas, A.G., Charnock, G.T.P. and Kuprov, Ilya (2014) A standard format and a graphical user interface for spin system specification. Journal of Magnetic Resonance, 240, 124-131. (doi:10.1016/j.jmr.2014.01.004). (PMID:24530265)

Record type: Article

Abstract

We introduce a simple and general XML format for spin system description that is the result of extensive consultations within Magnetic Resonance community and unifies under one roof all major existing spin interaction specification conventions. The format is human-readable, easy to edit and easy to parse using standard XML libraries. We also describe a graphical user interface that was designed to facilitate construction and visualization of complicated spin systems. The interface is capable of generating input files for several popular spin dynamics simulation packages.

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Available under License Other.
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More information

e-pub ahead of print date: 22 January 2014
Published date: 22 January 2014
Keywords: SpinXML, NMR, EPR, simulation, visualization
Organisations: Chemistry

Identifiers

Local EPrints ID: 366846
URI: http://eprints.soton.ac.uk/id/eprint/366846
PURE UUID: 081dacc7-014c-453d-bd97-45767b9ae733
ORCID for Ilya Kuprov: ORCID iD orcid.org/0000-0003-0430-2682

Catalogue record

Date deposited: 11 Jul 2014 15:29
Last modified: 20 Jul 2019 00:42

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Contributors

Author: A.G. Biternas
Author: G.T.P. Charnock
Author: Ilya Kuprov ORCID iD

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