The first NMReDATA symposium will take place on Thursday, September 26th 2019 as a satellite meeting of the SMASH 2019 Conference at Sheraton Porto Hotel & Spa in Porto, Portugal.
The attendance to the sumposium is free of charge thanks to our sponsors.
- Damien Jeannerat, Université de Genève, co-chair
- Stefan Kuhn, De Montfort University, Leicester, co-chair
- Tomas Lebl
- Bozhana Mikhova
- Manuel Perez
- Julien Wist
- Jonathan Bisson, University of Illinois Chicago, USA
- What can we do with RAW NMR data and spin parameters
Short contributions (acedemia)
- Stefan Kuhn, De Montfort University, Leicester, UK
- NMReDATA software and nmrshiftdb2
- Tomas Lebl, St Andrews University, UK
- NOMAD - NMR Online Management and Datastore
- Jean-Marc Nuzillard, University of Champagne Ardenne, France co-authors: Stefan Kuhn and Nils Schloerer
- An attempt to ascertain the proposed structure of a natural product from its NMReDATA record.
- Wolfgang Robien, University of Vienna, Austria
- A few remarks on wrong structures in the literature
- Damien Jeannerat, NMReDATA Initiative, Switzerland,
- Validation of NMReDATA by spectral simulation
- Angel Herráez, University of Alcalá, Spain
- Nils Schloerer, University of Cologne, Germany
- Teaching NMR data handling, electronic assignment and CASE at the university
- Robert Hanson, St. Olaf College, Northfield, MN,
- Putting it all together: Fully automated NMR spectrometer, web-based analysis, and spectral simulation with 2D/3D structure correlation for first-year organic chemistry
Short contributions (industry)
- Pavel Kessler, Bruker Biospin, Germany,
- Carlos Cobas, Mestrelab, Spain
- Dimitris Argyropoulos, ACD/Labs, Canada,
- Implementing the NMReDATA format into your workflows using ACD/Labs software
- Sina Kazemi, SIGNALS, Germany
Morning Sessions: NMReDATA in practice
Audience: General public of the SMASH conference.
Aim: Present the relevance of the NMReDATA Initiative in chemistry. Presentation of the current tools available to chemists.
- 9:00-9:30 Registration and Welcome
- 9:30-10:15 'Feature presentation, Jonathan Bisson'
- 10:15-11:00 Short talks (15-20 min...)
- 11:00-11:15 Coffee Break
- 11:15-11:45 short communications (10-15 min...)
- 11:45-12:30 Short talks (15-20 min...)
Afternoon Session: Further development of NMReDATA
Audience: Developers and administrator of the Initiative.
Aim: Present the Version 2 of the format. Discussion of open issues. Decide how the NMReDATA Initiative should be structured, founded, coordinated, etc.
- 14:00 - 15:15 Short technical talks / Discussion (15-20 min...)
- 15:15 - 15:45 Coffee break
- 14:45 - 16:30 Short Initiative organization presentation / Discussion