FAIR data sharing is a widely acknowledged means of advancing science. The constantly increasing availability of raw NMR data of natural products provides the basis for their digital (re-)use and development of new tools for natural product analysis. Its foundation in quantum mechanics makes NMR spectroscopy unique as spectra can be fully understood via quantum computation. Recent quantum leaps in hardware and software enable automatic or assisted interpretation even for complex 1H NMR spectra.
This workshop will give an overview and offer guidance for raw NMR sharing, introduce Cosmic Truth (CT, ct.nmrsolutions.io) as a powerful web-based tool for quantum mechanical spectral analysis (QMSA), and show applications from junior and senior researchers with novice hands-on experience.
- Why Raw Data? What is QMSA? – Rationales and best practices for organizing and sharing of NMR datasets FAIRly, and introduction into quantum methodology.
- How does QMSA work? What does the user need? – Step-by-step demonstration of the CT interface, workflow, and a real-world example of how to accurately resolve all chemical shifts and couplings, even with complex peak overlap and higher order effects.
- What can we gain? How does a structure elucidation specialist use it? – Integrating the web-based CT interfaceinto a high-throughput 2D-NMR structural analysis workflow to generate HifSA profiles supporting publication-quality results.
- Why junior researchers use QMSA/CT? What problems do they solve with it? – Recent novice users show how quantum computation can solve problems in the quantification of complex mixtures, advance the identification of new and known natural products, and yield valuable additional structural information.By the end of this workshop, participants will…
• …understand why and how to share and re-use raw NMR data
• …know how to start quantum computation of their own moleculesChairman
Dr. Emerson F. Queiroz, University of Geneva, Switzerland
Speakers
Guido F. Pauli, UIC, Chicago, U.S.A.
Cheng-Lei Wang, UIC, Chicago, U.S.A.
Daniela Rebollar, UIC, Chicago, U.S.A.
Greta Nardini, NMBU, Aas, Norway
Laurent Marcourt, University of Geneva, Geneva, Switzerland
Matthias Niemitz, NMR Solutions, Kuopio, Finland
Please use this link to register.
