A toolbox for improving the workflow of NMR crystallography

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.

Automated summary

NMR crystallography is a powerful tool for structural characterization and crystal structure verification, but faces challenges in terms of consistency, workflow, and understanding of experimental solid-state NMR and calculations. Fully parameterized scripts have been developed to improve efficiency, robustness, and workflow, aiding in DFT calculations, result extraction & visualization, and crystallographic modelling. These tools aim to facilitate NMR crystallography and harmonize the process across users.