SimpNMR (Software for Ab Initio-assisted Analysis of pNMR Data) and SimpNMR_DB (Curated Database)

SimpNMR_DB is a shared collection for ab initio calculations of hyperfine interactions that are used as inputs for SimpNMR. SimpNMR is an open-source python package for analysing paramagnetic NMR data that links Density Functional Theory (DFT) calculations with NMR spectra and helps to assign the peaks and extract the magnetic susceptibility tensor form paramagnetic shifts. This ab initio data is useful for the community involved in computing magnetic properties of molecules due to the difficulty in accurate prediction. It provides access to computational results that are often time consuming to generate, giving researchers a consistent reference point for comparison, method testing, and reproducibility. As the database grows, it will also support benchmarking studies and the development of machine learning models. Therefore we encourage researchers to share their computational files in SimpNMR_DB to benefit the wider community. Note that this repository is currently under rapid and active development.

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.

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).