Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython

Sturniolo, S.; Green, T.F.G.; Hanson, R.M.; Zilka, M.; Refson, K.; Hodgkinson, P.; Brown, S.P.; Yates, J.R.

Abstract

We introduce two open source tools to aid the processing and visualisation of ab-initio computed solid-state NMR parameters. The Magres file format for computed NMR parameters (as implemented in CASTEP v8.0 and QuantumEspresso v5.0.0) is implemented. MagresView is built upon the widely used Jmol crystal viewer, and provides an intuitive environment to display computed NMR parameters. It can provide simple pictorial representation of one- and two-dimensional NMR spectra as well as output a selected spin-system for exact simulations with dedicated spin-dynamics software. MagresPython provides a simple scripting environment to manipulate large numbers of computed NMR parameters to search for structural correlations.

Citation

Sturniolo, S., Green, T., Hanson, R., Zilka, M., Refson, K., Hodgkinson, P., …Yates, J. (2016). Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython. Solid State Nuclear Magnetic Resonance, 78, 64-70. https://doi.org/10.1016/j.ssnmr.2016.05.004

• Journal Article Type: Article
• Acceptance Date: May 19, 2016
• Online Publication Date: Jun 4, 2016
• Publication Date: Sep 1, 2016
• Deposit Date: Jan 27, 2017
• Publicly Available Date: Jan 27, 2017
• Journal: Solid State Nuclear Magnetic Resonance
• Print ISSN: 0926-2040
• Publisher: Elsevier
• Peer Reviewed: Peer Reviewed
• Volume: 78
• Pages: 64-70
• DOI: https://doi.org/10.1016/j.ssnmr.2016.05.004
• Public URL: https://durham-repository.worktribe.com/output/1387452