Cheminfo Stories 2021 Virtual UGM | Taking chemistry from the sea to the Cloud: The Royal Society of Chemistry's experience of integrating ChemAxon NMR predictor into MarinLit

presentation · 3 weeks ago
by David Sharpe (Royal Society of Chemistry)
NMR Predictor

MarinLit is a database of marine natural products produced by the Royal Society of Chemistry (RSC). Established over 40 years ago at the University of Canterbury, NZ, RSC has managed the service since 2014.

A key feature of MarinLit, is the ability for users to access predicted 1H and 13C NMR in a format that makes it easy to compare against a user’s own data. This NMR data also enables search functionality which forms part of a powerful dereplication tool.

Recently we re-developed the platform; moving it to the cloud and revising the data model, we also took the opportunity to build a refreshed interface guided by the user experience of marine natural product scientists.

This talk will explore how we incorporated the ChemAxon NMR prediction algorithm into our data processing pipeline.

NMR Prediction