Difference between revisions of "Symposium2019"

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== General ==
 
== General ==
  
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The first NMReDATA symposium will take place as a satellite of the SMASH 2019 Conference. It will take place on Thursday September 26th 2018, the day after the end of the SMASH.
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The first [https://www.eventbrite.com/e/nmredata-symposium-tickets-62143090657 NMReDATA symposium] has taken place on September 26th 2019 as a satellite meeting of the SMASH 2019 Conference in Porto, Portugal.  
  
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== Contributors ==
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The attendance to the sumposium was free of charge thanks to our [[sympsium2019sponsors | '''sponsors''']].
  
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Most short contributions will be given by members of the Initiative including:
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== Organization Committee ==
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*Jean-Marc Nuzillard, University of Champagne Ardenne,  ''"symetry? LSQ?"'' (to be confirmed)
 
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*Wolfgang Robien, University of Wien, '' "... on  wrong structure (and assignment) in the scientific litterature...?"''
 
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...
 
  
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== Registration ==
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*[https://www.NMRprocess.ch Damien Jeannerat], NMRprocess.ch, ''co-organizer''
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*[https://www.dmu.ac.uk/about-dmu/academic-staff/technology/stefan-kuhn/stefan-kuhn.aspx Stefan Kuhn], De Montfort University, Leicester, ''co-organizer''
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... and the SMASH conference for part of the logistic.
  
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As part of the [https://www.smashnmr.org/conference/registration SMASH registration] or, if participation only in the symposium is intended, ...
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== Program ==
  
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[[Media:Final_program.pdf|Program in the .pdf format.]]
  
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== Program ==
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[[Media:Presentations.zip|Archive including the .pdf files of most presentations.]]
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<span style="color:#FF8C00">  ''This is only a tentative sketch of the program...'' </span>
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<!--
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!!<span style="color:#8C8C00">  The duration of short presentations is 15' + 5'(max.) for questions'' </span>
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-->
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*8:45-9:00 Registration
  
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===Morning Sessions: For a broad audience ===
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==== First Session: Relevance of the NMReDATA Initiative in chemistry ====
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'''NMReDATA in practice'''  
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*9:00-9:15 Forwords on '''''The NMReDATA Initiative''''', Damien Jeannerat[[Media:DJ1.pdf| (.pdf of the presentation)]]
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*9:15-10:00 '''Feature presentation'''
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:*'''Jonathan Bisson''', University of Illinois Chicago, USA
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:: [[JB_abstract|''What can we do with RAW NMR data and spin parameters'']][[Media:JB.pdf| (.pdf of the presentation)]]
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*10:00-10:40 '''Short talks'''
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:*'''Wolfgang Robien''', University of Vienna, Austria
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:: [[WR_abstract|''A few remarks on wrong structures in the literature'']][[Media:WR.pdf| (.pdf of the presentation)]]
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:*'''Nils Schloerer''', University of Cologne, Germany
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:: [[NS_abstract|''Teaching NMR data handling, electronic assignment and CASE at the university'']][[Media:NS.pdf| (.pdf of the presentation)]]
  
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Audience: General public of the SMASH conference.
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*10:40-11:00 Coffee Break
  
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Aim: Present the relevance of the NMReDATA Initiative in chemistry and the existing tools. Presentation of the current tools available to chemists.
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==== Second Session: Available software and tools relevant to the NMReDATA Initiative ====
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*11:00-12:40 '''Short talks'''
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:*'''Stefan Kuhn''', De Montfort University, Leicester, UK
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::[[SK_abstract|''NMReDATA software and nmrshiftdb2'']][[Media:SK.pdf| (.pdf of the presentation)]]
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:*'''Pavel Kessler''', Bruker Biospin, Germany,
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::[[PK_abstract|''Bruker implementation of NMReData'']][[Media:PK.pdf| (.pdf of the presentation)]]
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:*'''Mitcheell Maestre-Martinez''', Mestrelab, Spain
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:: [[CC_abstract|''Mnova meets NMReData: automation workflows and new opportunities'']][[Media:MM.pdf| (.pdf of the presentation)]]
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:*'''Dimitris Argyropoulos''', ACD/Labs, Canada,
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:: ''Implementing the NMReDATA format into your workflows using ACD/Labs software''
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:*'''Sina Kazemi''', SIGNALS, Germany
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:: [[JL_abstract|''LOGS - a natural fit for NMReData'']][[Media:SK2.pdf| (.pdf of the presentation)]]
  
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*9:00-9:30: Registration and Welcome
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*12:40-13:30 Lunch Break
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*9:30-10:00: Keynote 1
 
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*10:00-10:45: Short talks (15-20 in each...)
 
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*10:45-11:00: Coffee Break
 
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*11:00-11:45: Short talks (15-20 in each...)
 
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*11:45-12h30: Keynote 2 / Short talks
 
  
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==== Third Session: Further development of NMReDATA ====
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*13:30-15:10 '''Short talks'''
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:*'''Robert Hanson''', St. Olaf College, Northfield, MN,
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:: [[RH_abstract|''Putting it all together: Fully automated NMR spectrometer, web-based analysis, and spectral simulation with 2D/3D structure correlation for first-year organic chemistry'']][[Media:RH.pdf| (.pdf of the presentation)]]
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:*'''Angel Herráez''', University of Alcalá, Spain
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:: [[AH_abstract|''NMReDATA J_reader: an HTML interface for displaying the contents of NMReDATA files, molecular structure, NMR data and spectra'']][[Media:AH.pdf| (.pdf of the presentation)]]
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:*'''Jean-Marc Nuzillard''', University of Champagne Ardenne, France  co-authors: Stefan Kuhn and Nils Schloerer
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::[[JMN-abstract|''NMReDATA file validation through Computer-Assisted Structure Elucidation'']] [[Media:JMN.pdf| (.pdf of the presentation)]]
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:*'''Damien Jeannerat''', NMRprocess.ch, Switzerland,
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::''Validation of NMReDATA by spectral simulation''[[Media:DJ2.pdf| (.pdf of the presentation)]]
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:*'''Tomas Lebl''', St Andrews University, UK
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:: ''NOMAD - NMR Online Management and Datastore''[[Media:TL.pdf| (.pdf of the presentation)]]
  
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===Afternoon Session: For specialists===
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*15:10 - 15:40 Coffee break
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'''Further development of NMReDATA'''
 
  
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Audience: Developers and administrator of the Initiative.  
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==== Round table discussion ====
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*15:40 - 16:20 :[[Future_version | Future version of the format]] and Admistration of the NMReDATA Initiative[[Media:DJ3.pdf| (.pdf of the presentation)]]
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:*Discussion of open issues with the format.
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:*Decide how the NMReDATA Initiative should be structured, funded, coordinated, etc.
  
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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.
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*16:20 - 16:30 Closing remarks
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*14:00 - 14:30: Short presentation
 
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*16h30 ? End ?
 

Latest revision as of 18:15, 28 September 2019

General

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

Program in the .pdf format.

Archive including the .pdf files of most presentations.

  • 8:45-9:00 Registration

First Session: Relevance of the NMReDATA Initiative in chemistry

  • Jonathan Bisson, University of Illinois Chicago, USA
What can we do with RAW NMR data and spin parameters (.pdf of the presentation)
  • 10:00-10:40 Short talks
  • Wolfgang Robien, University of Vienna, Austria
A few remarks on wrong structures in the literature (.pdf of the presentation)
  • Nils Schloerer, University of Cologne, Germany
Teaching NMR data handling, electronic assignment and CASE at the university (.pdf of the presentation)
  • 10:40-11:00 Coffee Break

Second Session: Available software and tools relevant to the NMReDATA Initiative

  • 11:00-12:40 Short talks
  • Stefan Kuhn, De Montfort University, Leicester, UK
NMReDATA software and nmrshiftdb2 (.pdf of the presentation)
  • Pavel Kessler, Bruker Biospin, Germany,
Bruker implementation of NMReData (.pdf of the presentation)
  • Mitcheell Maestre-Martinez, Mestrelab, Spain
Mnova meets NMReData: automation workflows and new opportunities (.pdf of the presentation)
  • 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 (.pdf of the presentation)
  • 12:40-13:30 Lunch Break

Third Session: Further development of NMReDATA

  • 13:30-15:10 Short talks
  • 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 (.pdf of the presentation)
  • 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 (.pdf of the presentation)
  • Jean-Marc Nuzillard, University of Champagne Ardenne, France co-authors: Stefan Kuhn and Nils Schloerer
NMReDATA file validation through Computer-Assisted Structure Elucidation (.pdf of the presentation)
  • Damien Jeannerat, NMRprocess.ch, Switzerland,
Validation of NMReDATA by spectral simulation (.pdf of the presentation)
  • Tomas Lebl, St Andrews University, UK
NOMAD - NMR Online Management and Datastore (.pdf of the presentation)
  • 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
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