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The first NMReDATA symposium has taken place on September 26th 2019 as a satellite meeting of the SMASH 2019 Conference in Porto, Portugal.

The attendance to the sumposium was free of charge thanks to our sponsors.

Program of the symposium .

Organization Committee

... and the SMASH conference for part of the logistic.


  • 8:45-9:00 Registration

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