PSDI launched a new webinar series entitled “From Project to Platform: New Resources on PSDI”. This series aims to showcase the high-quality tools and resources developed through the funding call 2025, introduce them to a broader community, and foster engagement with relevant user groups.
On 9th July 2026, PSDI hosted the forth session of the new webinar series titled “High-quality‑ Scientific Data Resources” – “SimpNMR – a Tool for Ab initio-assisted analysis of NMR data of paramagnetic metal complexes in solution“
For those who missed the live session or wish to revisit the discussion, the full webinar is available on our YouTube channel.
Stay tuned for future PSDI webinars by subscribing to our PSDI YouTube Channel.
Abstract: Interpreting NMR spectra of paramagnetic metal complexes in solution remains a major challenge in chemistry. Unpaired electrons produce large shifts, broadened lineshapes, and temperature-dependent behaviour that standard analysis tools simply can’t handle. Dr Elizaveta Suturina (University of Bath) introduced SimpNMR – a Python toolkit that brings ab initio calculations directly into pNMR analysis, and illustrated how it, together with the PSDI-supported SimpNMR_DB, turns a bespoke, expert-only procedure into reproducible, shareable, and accessible workflows that bridge computational and experimental chemistry.
