Difference between revisions of "Symposium2019"

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== Program ==
== Program ==
[[Final_program.pdf|Program in .pdf format]].
[[:File:Final_program.pdf|Program in the .pdf format.]]
!!<span style="color:#8C8C00">  The duration of short presentations is 15' + 5'(max.) for questions'' </span>
!!<span style="color:#8C8C00">  The duration of short presentations is 15' + 5'(max.) for questions'' </span>

Revision as of 16:58, 28 September 2019


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.

Organization Committee

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


Program in the .pdf format.

  • 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, NMRprocess.ch, 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