Difference between revisions of "Symposium2019"

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(Program)
(Program)
 
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[[Media:Final_program.pdf|Program in the .pdf format.]]
 
[[Media:Final_program.pdf|Program in the .pdf format.]]
 +
 +
[[Media:Presentations.zip|Archive including the .pdf files of most presentations.]]
 
<!--
 
<!--
 
!!<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>
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==== First Session: Relevance of the NMReDATA Initiative in chemistry ====
 
==== First Session: Relevance of the NMReDATA Initiative in chemistry ====
*9:00-9:15 Forwords on '''''The NMReDATA Initiative''''' (15 min.), Damien Jeannerat
+
*9:00-9:15 Forwords on '''''The NMReDATA Initiative''''', Damien Jeannerat[[Media:DJ1.pdf| (.pdf of the presentation)]]
*9:15-10:00 '''Feature presentation''' (40+5 min.)
+
*9:15-10:00 '''Feature presentation'''  
 
:*'''Jonathan Bisson''', University of Illinois Chicago, USA
 
:*'''Jonathan Bisson''', University of Illinois Chicago, USA
:: [[JB_abstract|''What can we do with RAW NMR data and spin parameters'']]
+
:: [[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''' (15+5 min.)
+
*10:00-10:40 '''Short talks'''  
 
:*'''Wolfgang Robien''', University of Vienna, Austria  
 
:*'''Wolfgang Robien''', University of Vienna, Austria  
:: [[WR_abstract|''A few remarks on wrong structures in the literature'']]
+
:: [[WR_abstract|''A few remarks on wrong structures in the literature'']][[Media:WR.pdf| (.pdf of the presentation)]]
 
:*'''Nils Schloerer''', University of Cologne, Germany  
 
:*'''Nils Schloerer''', University of Cologne, Germany  
:: [[NS_abstract|''Teaching NMR data handling, electronic assignment and CASE at the university'']]
+
:: [[NS_abstract|''Teaching NMR data handling, electronic assignment and CASE at the university'']][[Media:NS.pdf| (.pdf of the presentation)]]
  
 
*10:40-11:00 Coffee Break
 
*10:40-11:00 Coffee Break
  
 
==== Second Session: Available software and tools relevant to the NMReDATA Initiative ====
 
==== Second Session: Available software and tools relevant to the NMReDATA Initiative ====
*11:00-12:40 '''Short talks''' (15+5 min.)
+
*11:00-12:40 '''Short talks'''  
 
:*'''Stefan Kuhn''', De Montfort University, Leicester, UK  
 
:*'''Stefan Kuhn''', De Montfort University, Leicester, UK  
::[[SK_abstract|''NMReDATA software and nmrshiftdb2'']]
+
::[[SK_abstract|''NMReDATA software and nmrshiftdb2'']][[Media:SK.pdf| (.pdf of the presentation)]]
 
:*'''Pavel Kessler''', Bruker Biospin, Germany,  
 
:*'''Pavel Kessler''', Bruker Biospin, Germany,  
::[[PK_abstract|''Bruker implementation of NMReData'']]
+
::[[PK_abstract|''Bruker implementation of NMReData'']][[Media:PK.pdf| (.pdf of the presentation)]]
 
:*'''Mitcheell Maestre-Martinez''', Mestrelab, Spain  
 
:*'''Mitcheell Maestre-Martinez''', Mestrelab, Spain  
:: [[CC_abstract|''Mnova meets NMReData: automation workflows and new opportunities'']]
+
:: [[CC_abstract|''Mnova meets NMReData: automation workflows and new opportunities'']][[Media:MM.pdf| (.pdf of the presentation)]]
 
:*'''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''
 
:*'''Sina Kazemi''', SIGNALS, Germany
 
:*'''Sina Kazemi''', SIGNALS, Germany
:: [[JL_abstract|''LOGS - a natural fit for NMReData'']]
+
:: [[JL_abstract|''LOGS - a natural fit for NMReData'']][[Media:SK2.pdf| (.pdf of the presentation)]]
  
 
*12:40-13:30 Lunch Break
 
*12:40-13:30 Lunch Break
 
  
 
==== Third Session: Further development of NMReDATA ====
 
==== Third Session: Further development of NMReDATA ====
*13:30-15:10 '''Short talks''' (15+5 min.)
+
*13:30-15:10 '''Short talks'''  
 
:*'''Robert Hanson''', St. Olaf College, Northfield, MN,  
 
:*'''Robert Hanson''', St. Olaf College, Northfield, MN,  
:: [[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'']]
+
:: [[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
 
:*'''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'']]
+
:: [[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
 
:*'''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'']]  
+
::[[JMN-abstract|''NMReDATA file validation through Computer-Assisted Structure Elucidation'']] [[Media:JMN.pdf| (.pdf of the presentation)]]
 
:*'''Damien Jeannerat''', NMRprocess.ch, Switzerland,  
 
:*'''Damien Jeannerat''', NMRprocess.ch, Switzerland,  
::''Validation of NMReDATA by spectral simulation''
+
::''Validation of NMReDATA by spectral simulation''[[Media:DJ2.pdf| (.pdf of the presentation)]]
 
:*'''Tomas Lebl''', St Andrews University, UK  
 
:*'''Tomas Lebl''', St Andrews University, UK  
:: ''NOMAD - NMR Online Management and Datastore''
+
:: ''NOMAD - NMR Online Management and Datastore''[[Media:TL.pdf| (.pdf of the presentation)]]
  
 
*15:10 - 15:40 Coffee break
 
*15:10 - 15:40 Coffee break
  
 
==== Round table discussion ====
 
==== Round table discussion ====
*15:40 - 16:20 :[[Future_version | Future version of the format]] and Admistration of the NMReDATA Initiative
+
*15:40 - 16:20 :[[Future_version | Future version of the format]] and Admistration of the NMReDATA Initiative[[Media:DJ3.pdf| (.pdf of the presentation)]]
 
:*Discussion of open issues with the format.  
 
:*Discussion of open issues with the format.  
 
:*Decide how the NMReDATA Initiative should be structured, funded, coordinated, etc.
 
:*Decide how the NMReDATA Initiative should be structured, funded, coordinated, etc.
  
 
*16:20 - 16:30 Closing remarks
 
*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