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Data for A toolbox for improving the workflow of NMR crystallography
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Szell, Patrick M. J., Lill, Sten O. Nilsson, Blade, Helen, Brown, Steven P. and Hughes, Leslie P. (2021) Data for A toolbox for improving the workflow of NMR crystallography. [Dataset]
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WRAP_dataset.zip - Published Version Available under License Creative Commons Attribution 4.0. Download (167Mb) |
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Official URL: http://wrap.warwick.ac.uk/156679/
Abstract
NMR crystallography is a powerful tool with applications in structural characterization and crystal structure verification, to name two. However, applying this tool presents several challenges, especially for industrial users, in terms of consistency, workflow, time consumption, and the requirement for a high level of understanding of experimental solid-state NMR and GIPAW-DFT calculations. Here, we have developed a series of fully parameterized scripts for use in Materials Studio and TopSpin, based on the .magres file format, with a focus on organic molecules (e.g. pharmaceuticals), improving efficiency, robustness, and workflow. We separate these tools into three major categories: performing the DFT calculations, extracting & visualizing the results, and crystallographic modelling. These scripts will rapidly submit fully parameterized CASTEP jobs, extract data from the calculations, assist in visualizing the results, and expedite the process of structural modelling. Accompanied with these tools is a description on their functionality, documentation on how to get started and use the scripts, and links to video tutorials for guiding new users. Through the use of these tools, we hope to facilitate NMR crystallography and to harmonize the process across users.
Item Type: | Dataset | |||||||||
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Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Physics | |||||||||
Library of Congress Subject Headings (LCSH): | Nuclear magnetic resonance spectroscopy, Crystallography, Density functionals, Solid state physics | |||||||||
Publisher: | University of Warwick, Department of Physics | |||||||||
Official Date: | 12 August 2021 | |||||||||
Dates: |
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Status: | Not Peer Reviewed | |||||||||
Publication Status: | Published | |||||||||
Media of Output (format): | .xml .py | |||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||
Copyright Holders: | University of Warwick | |||||||||
Description: | WRAP data contents: |
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Date of first compliant deposit: | 10 August 2021 | |||||||||
Date of first compliant Open Access: | 12 August 2021 | |||||||||
RIOXX Funder/Project Grant: |
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Contributors: |
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