Explore molecular structures through NMR analysis
The NMR workspace brings computational analysis services together to help you connect nuclear magnetic resonance (NMR) measurements with molecular structure.
Connect structures and measurements
Which questions you can explore depends on the analysis types enabled for your Project and the providers offering them:
- Given a proposed molecular structure, what chemical shifts and other NMR features would we expect?
- Given a molecular formula and NMR measurements, which candidate structures might explain them?
Predictions and candidate structures are outputs to assess alongside your experimental evidence.
Organize and follow the work
A Project groups related jobs and uploaded files. Each job requests a kind of analysis from the providers you select. Providers are services that perform the computation. You can follow execution attempts, inspect reported failures, and review returned results.
Getting started
You need a signing credential and access to a Project. If you need either, ask the service operator or your Project contact.
Open the workspace and choose a saved credential, or import one you have received. Choose a Project to see its enabled analysis types, then select an analysis type to see its provider listings.
Check the provider’s input requirements before submitting a job. The required inputs and the meaning of the results depend on the analysis and provider.