SimpNMR (Software for Ab Initio-assisted Analysis of pNMR Data)

Elizaveta Suturina, Jon G. C. Kragskow, James W. Whipham & Ernest Borysenko

SimpNMR is a Python package that simplifies analysis of the NMR spectra (e.g. 1H, 13C) of paramagnetic metal complexes in solution by incorporating outputs of ab initio calculations. It allows for prediction of the 1D spectra, assignment of experimental peaks, and fitting of the magnetic susceptibility tensor and the correlation times to experimental pNMR data. With variable temperature experiments, SimpNMR can also extract complete g-tensor in the molecular frame and in certain cases even D-tensor from solution pNMR data.

To use this resource go to the resource landing page or to read more about this resource and how to use it, you may use the guidance links found below.

This resource is part of the SimpNMR (Software for Ab Initio-assisted Analysis of pNMR Data) and SimpNMR_DB (Curated Database) resource theme.

Guidance

User and Developer Guides for SimpNMR Software
User guide for SimpNMR Python package (for the analysis of solution NMR data of paramagnetic metal complexes using computational chemistry methods). This user guide includes sections which cover 'Get Started' (installation instructions, workflows, and practical guidance for running prediction and fitting calculations with simpnmr), 'Tutorials' (downloadable example materials for the SimpNMR tutorials and workshop, provided as ready-to-use files from the repository), 'Developer Guide' (internal architecture, contribution guidelines, and maintenance notes for developers and advanced users) and 'Templates' (downloadable YAML templates for common prediction and fitting workflows).

Further Information

Ab initio-assisted analysis of NMR data of paramagnetic metal complexes in solution

Publisher

Access

Open Access

License

GNU General Public License v3.0 only

Contact

support@psdi.ac.uk

Citation

If you use SimpNMR in academic work, please cite the software and the specific version used. A DOI record will be added in the future.

Keywords and Subjects

pNMR

paramanetic NMR

DFT

Density Functional Theory

NMR spectra

magnetic susceptibility

simulation software

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