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A toolbox for improving the workflow of NMR crystallography
Patrick M J Szell1, Sten O Nilsson Lill2, Helen Blade3
1Department of Physics, University of Warwick, Coventry, CV4 7AL, UK.
Solid State Nuclear Magnetic Resonance
|November 4, 2021
Summary
This study introduces new scripts to simplify NMR crystallography for organic molecules. These tools enhance efficiency and workflow for researchers, making complex solid-state NMR and DFT calculations more accessible.
Area of Science:
- Solid-state chemistry
- Computational materials science
- Crystallography
Background:
- NMR crystallography is vital for structural characterization but faces challenges in consistency, workflow, and expertise required.
- Industrial users often encounter difficulties with time consumption and the need for deep understanding of solid-state NMR and GIPAW-DFT calculations.
Purpose of the Study:
- To develop parameterized scripts for Materials Studio and TopSpin to streamline NMR crystallography workflows.
- To improve the efficiency, robustness, and accessibility of NMR crystallography, particularly for organic molecules like pharmaceuticals.
Main Methods:
- Development of a suite of scripts categorized into DFT calculations, results extraction/visualization, and crystallographic modeling.
- Scripts are based on the .magres file format and utilize CASTEP for parameterized calculations.
Main Results:
- The scripts automate the submission of CASTEP jobs, data extraction, and visualization of results.
- Facilitation of structural modeling processes, reducing time and complexity.
Conclusions:
- The developed tools aim to harmonize and facilitate the NMR crystallography process for a wider range of users.
- Providing comprehensive documentation and video tutorials to support new users and promote adoption.
