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.
A PDF flyer for the symposium is now available.
- Damien Jeannerat, Université de Genève, co-chair
- Stefan Kuhn, De Montfort University, Leicester, co-chair
- Tomas Lebl
- Bozhana Mikhova
- Manuel Perez
- Julien Wist
- 8:45-9:00 Registration (bring your SMASH badge if you have one)
First Session: Relevance of the NMReDATA Initiative in chemistry
- 9:00-9:15 Forwords on The NMReDATA Initiative (15 min.), Damien Jeannerat
- 9:15-10:00 Feature presentation (40+5 min.)
- Jonathan Bisson, University of Illinois Chicago, USA
- 10:00-10:40 Short talks (15+5 min.)
- Wolfgang Robien, University of Vienna, Austria
- A few remarks on wrong structures in the literature
- Nils Schloerer, University of Cologne, Germany
- 10:40-11:00 Coffee Break
Second Session: Available software and tools relevant to the NMReDATA Initiative
- 11:00-12:40 Short talks (15+5 min.)
- Stefan Kuhn, De Montfort University, Leicester, UK
- NMReDATA software and nmrshiftdb2
- Jean-Marc Nuzillard, University of Champagne Ardenne, France co-authors: Stefan Kuhn and Nils Schloerer
- NMReDATA file validation through Computer-Assisted Structure Elucidation.
- 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
- 12:40-13:30 Lunch Break
Third Session: Further development of NMReDATA
- 13:30-15:10 Short talks (15+5 min.)
- 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
- Angel Herráez, University of Alcalá, Spain
- NMReDATA J_reader: an HTML interface for displaying the contents of NMReDATA files, molecular structure, NMR data and spectra
- Damien Jeannerat, NMReDATA Initiative, Switzerland,
- Validation of NMReDATA by spectral simulation
- Tomas Lebl, St Andrews University, UK
- NOMAD - NMR Online Management and Datastore
- Sina Kazemi, SIGNALS, Germany
- 15:10 - 15:40 Coffee break
Round table discussion
- 15:40 - 16:20 : Future version of the format and Admistration of the NMReDATA Initiative
- Decide how the NMReDATA Initiative should be structured, funded, coordinated, etc.
- Discussion of open issues with the format.
- 16:20 - 16:30 Closing remarks