Revision as of 14:44, 24 September 2019 by Admin (talk | contribs) (Program)
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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.

For registration and further information on accommodation and transport see the SMASH website. Registration is needed also for SMASH participants.

A PDF flyer for the symposium is now available.

Organization Committee

  • Damien Jeannerat, Université de Genève, co-chair
  • Stefan Kuhn, De Montfort University, Leicester, co-chair
  • Tomas Lebl
  • Bozhana Mikhova
  • Manuel Perez
  • Julien Wist


Version 0.95 (as 24 sept 14:30)

  • 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
What can we do with RAW NMR data and spin parameters
  • 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
Teaching NMR data handling, electronic assignment and CASE at the university
  • 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
  • Pavel Kessler, Bruker Biospin, Germany,
Bruker implementation of NMReData
  • Mitcheell Maestre-Martinez, Mestrelab, Spain
Mnova meets NMReData: automation workflows and new opportunities
  • Dimitris Argyropoulos, ACD/Labs, Canada,
Implementing the NMReDATA format into your workflows using ACD/Labs software
  • Sina Kazemi, SIGNALS, Germany
LOGS - a natural fit for NMReData
  • 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
  • Jean-Marc Nuzillard, University of Champagne Ardenne, France co-authors: Stefan Kuhn and Nils Schloerer
NMReDATA file validation through Computer-Assisted Structure Elucidation
  • Damien Jeannerat,, Switzerland,
Validation of NMReDATA by spectral simulation
  • Tomas Lebl, St Andrews University, UK
NOMAD - NMR Online Management and Datastore
  • 15:10 - 15:40 Coffee break

Round table discussion

  • Discussion of open issues with the format.
  • Decide how the NMReDATA Initiative should be structured, funded, coordinated, etc.
  • 16:20 - 16:30 Closing remarks