Difference between revisions of "Symposium2019"

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*'''Dimitris Argyropoulos''', ACD/Labs, Canada,  
 
*'''Dimitris Argyropoulos''', ACD/Labs, Canada,  
 
:: ''Implementing the NMReDATA format into your workflows using ACD/Labs software''
 
:: ''Implementing the NMReDATA format into your workflows using ACD/Labs software''
*'''Jakob Lopez''', Signals GmbH & Co. KG
+
*'''Jakob Lopez''', SIGNALS, Germany
:: ''t.b.a.''
+
:: [[JL_abstract|L''OGS - a natural fit for NMReData'']]
  
 
==Program  ==
 
==Program  ==
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*9:30-10:15 '''Feature presentation, '''Jonathan Bisson''''''  
 
*9:30-10:15 '''Feature presentation, '''Jonathan Bisson''''''  
 
*10:15-11:00 '''Short talks''' (15-20 min...)
 
*10:15-11:00 '''Short talks''' (15-20 min...)
 +
Jean-Marc Nuzillard
 +
 +
Nils Schloerer
 +
 +
Robert Hanson
 
*11:00-11:15 Coffee Break
 
*11:00-11:15 Coffee Break
 
*11:15-11:45 '''short communications''' (10-15 min...)
 
*11:15-11:45 '''short communications''' (10-15 min...)
 +
Carlos Cobas
 +
 +
Pavel Kessler
 
*11:45-12:30 '''Short talks''' (15-20 min...)
 
*11:45-12:30 '''Short talks''' (15-20 min...)
 +
Damien Jeannerat
 +
 +
Wolfgang Robien
 +
 +
Jakob Lopez
  
 
'''Afternoon Session: Further development of NMReDATA'''
 
'''Afternoon Session: Further development of NMReDATA'''
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''Aim:'' Present  the  [[Future_version | Version 2 of the format]]. Discussion of open issues. Decide how the NMReDATA Initiative should be structured, founded, coordinated, etc.  
 
''Aim:'' Present  the  [[Future_version | 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...)
 
*14:00 - 15:15 '''Short technical talks / Discussion''' (15-20 min...)
 +
Stefan Kuhn
 +
 +
Tomas Lebl
 +
 +
Angel Herráez
 +
 +
Dimitris Argyropoulos
 
*15:15 - 15:45 Coffee break
 
*15:15 - 15:45 Coffee break
 
*14:45 - 16:30 '''Short Initiative organization presentation / Discussion'''
 
*14:45 - 16:30 '''Short Initiative organization presentation / Discussion'''

Revision as of 15:00, 9 September 2019

General

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.

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

Contributors

Feature presentation:

  • 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
NMReDATA J_reader: an HTML interface for displaying the contents of NMReDATA files, molecular structure, NMR data and spectra
  • 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,
Bruker implementation of NMReData
  • Carlos Cobas, 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
  • Jakob Lopez, SIGNALS, Germany
LOGS - a natural fit for NMReData

Program

Tentative program...

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...)

Jean-Marc Nuzillard

Nils Schloerer

Robert Hanson

  • 11:00-11:15 Coffee Break
  • 11:15-11:45 short communications (10-15 min...)

Carlos Cobas

Pavel Kessler

  • 11:45-12:30 Short talks (15-20 min...)

Damien Jeannerat

Wolfgang Robien

Jakob Lopez

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...)

Stefan Kuhn

Tomas Lebl

Angel Herráez

Dimitris Argyropoulos

  • 15:15 - 15:45 Coffee break
  • 14:45 - 16:30 Short Initiative organization presentation / Discussion