Difference between revisions of "Symposium2019"

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== General ==
 
== 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.  
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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.  
  
The attendance to the sumposium is free of charge thanks to [[sympsium2019sponsors |our '''sponsors''']].
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The attendance to the sumposium was free of charge thanks to our [[sympsium2019sponsors | '''sponsors''']].  
 
 
For [https://www.smashnmr.org/index.php?option=com_rsform&view=rsform&formId=34 registration] and further information on accommodation and transport see the [https://www.smashnmr.org/ SMASH website].
 
  
 
== Organization Committee ==
 
== Organization Committee ==
  
*[https://www.unige.ch/sciences/chiorg/jeannerat/ Damien Jeannerat], Université de Genève, ''co-chair''
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*[https://www.NMRprocess.ch Damien Jeannerat], NMRprocess.ch, ''co-organizer''
*[https://www.dmu.ac.uk/about-dmu/academic-staff/technology/stefan-kuhn/stefan-kuhn.aspx Stefan Kuhn], De Montfort University, Leicester, ''co-chair''
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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''
*Tomas Lebl
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... and the SMASH conference for part of the logistic.
*Bozhana Mikhova
 
*Manuel Perez
 
*Julien Wist
 
 
 
== Contributors ==
 
Feature presentation:
 
*'''Jonathan Bisson''', University of Illinois Chicago, USA, ''title t.b.a.''
 
  
Short contributions:
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== Program ==
*'''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
 
:: ''On  wrong structure (and assignment) in the scientific litterature...?'' to be confirmed
 
*'''Mate Erdelyi''' (or group member), Upsala University, Sweden ''t.b.a.''
 
*'''Julien Wist''' , Universidad del Valle, Colombia, ''t.b.a.''
 
*'''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'' [[AH_abstract|(abstract)]]
 
*'''Nils Schloerer''', University of Cologne, Germany
 
:: ''Teaching NMR data handling, electronic assignment and CASE at the university – some observations''
 
*'''Pavel Kessler''', Bruker Biospin, Germany, ''t.b.a.''
 
*'''Carlos Cobas''', Mestrelab, Spain
 
::''Mnova meets NMReData: automation workflows and new opportunities''
 
*'''Dimitris Argyropoulos''', ACD/Labs, Canada, ''t.b.a.''
 
  
==Program  ==
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[[Media:Final_program.pdf|Program in the .pdf format.]]
<span style="color:#FF8C00">  ''Tentative program...'' </span>
 
  
'''Morning Sessions: NMReDATA in practice''' 
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[[Media:Presentations.zip|Archive including the .pdf files of most presentations.]]
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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
  
''Audience'': General public of the SMASH conference.  
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==== First Session: Relevance of the NMReDATA Initiative in chemistry ====
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*9:00-9:15 Forwords on '''''The NMReDATA Initiative''''', Damien Jeannerat[[Media:DJ1.pdf| (.pdf of the presentation)]]
 +
*9:15-10:00 '''Feature presentation'''
 +
:*'''Jonathan Bisson''', University of Illinois Chicago, USA
 +
:: [[JB_abstract|''What can we do with RAW NMR data and spin parameters'']][[Media:JB.pdf| (.pdf of the presentation)]]
 +
*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)]]
 +
:*'''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)]]
  
''Aim:'' Present the relevance of the NMReDATA Initiative in chemistry. Presentation of the current tools available to chemists.
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*10:40-11:00 Coffee Break
  
*9:00-9:30 Registration and Welcome
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==== Second Session: Available software and tools relevant to the NMReDATA Initiative ====
*9:30-10:15 '''Feature presentation, '''Jonathan Bisson''''''  
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*11:00-12:40 '''Short talks'''  
*10:15-11:00 '''Short talks''' (15-20 min...)
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:*'''Stefan Kuhn''', De Montfort University, Leicester, UK
*11:00-11:15 Coffee Break
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::[[SK_abstract|''NMReDATA software and nmrshiftdb2'']][[Media:SK.pdf| (.pdf of the presentation)]]
*11:15-11:45 '''short communications''' (10-15 min...)
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:*'''Pavel Kessler''', Bruker Biospin, Germany,
*11:45-12:30 '''Short talks''' (15-20 min...)
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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)]]
 +
:*'''Dimitris Argyropoulos''', ACD/Labs, Canada,
 +
:: ''Implementing the NMReDATA format into your workflows using ACD/Labs software''
 +
:*'''Sina Kazemi''', SIGNALS, Germany
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:: [[JL_abstract|''LOGS - a natural fit for NMReData'']][[Media:SK2.pdf| (.pdf of the presentation)]]
  
'''Afternoon Session: Further development of NMReDATA'''
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*12:40-13:30 Lunch Break
  
''Audience'': Developers and administrator of the Initiative.  
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==== Third Session: Further development of NMReDATA ====
 +
*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)]]
 +
:*'''Angel Herráez''', University of Alcalá, Spain
 +
:: [[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)]]
 +
:*'''Jean-Marc Nuzillard''', University of Champagne Ardenne, France  co-authors: Stefan Kuhn and Nils Schloerer
 +
::[[JMN-abstract|''NMReDATA file validation through Computer-Assisted Structure Elucidation'']] [[Media:JMN.pdf| (.pdf of the presentation)]]
 +
:*'''Damien Jeannerat''', NMRprocess.ch, Switzerland,
 +
::''Validation of NMReDATA by spectral simulation''[[Media:DJ2.pdf| (.pdf of the presentation)]]
 +
:*'''Tomas Lebl''', St Andrews University, UK
 +
:: ''NOMAD - NMR Online Management and Datastore''[[Media:TL.pdf| (.pdf of the presentation)]]
  
''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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*15:10 - 15:40 Coffee break
*14:00 - 15:15 '''Short technical talks / Discussion''' (15-20 min...)
 
*15:15 - 15:45 Coffee break
 
*14:45 - 16:30 '''Short Initiative organization presentation / Discussion'''
 
  
== Registration ==
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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.
  
You need to register on the [https://www.smashnmr.org/index.php?option=com_rsform&view=rsform&formId=34 SMASH website]. Registration is needed also for SMASH participants.
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*16:20 - 16:30 Closing remarks

Latest revision as of 17:15, 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