Difference between revisions of "Symposium2019"

From NMReDATA
Jump to: navigation, search
(Program)
(Program)
Line 20: Line 20:
 
== Program ==
 
== Program ==
  
<span style="color:#FF8C00">  ''Version 0.91'' </span>
+
<span style="color:#FF8C00">  ''Version 0.95 (as 24 sept 14:30)'' </span>
 
<!--
 
<!--
 
!!<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>
Line 36: Line 36:
 
:*'''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'']]
 +
 
*10:40-11:00 Coffee Break
 
*10:40-11:00 Coffee Break
  
Line 42: Line 43:
 
:*'''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'']]
:*'''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'']]
 
 
:*'''Pavel Kessler''', Bruker Biospin, Germany,  
 
:*'''Pavel Kessler''', Bruker Biospin, Germany,  
 
::[[PK_abstract|''Bruker implementation of NMReData'']]
 
::[[PK_abstract|''Bruker implementation of NMReData'']]
Line 50: Line 50:
 
:*'''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
 +
:: [[JL_abstract|''LOGS - a natural fit for NMReData'']]
 +
 
*12:40-13:30 Lunch Break
 
*12:40-13:30 Lunch Break
 +
  
 
==== Third Session: Further development of NMReDATA ====
 
==== Third Session: Further development of NMReDATA ====
Line 58: Line 62:
 
:*'''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'']]
 +
:*'''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'']]
 
:*'''Damien Jeannerat''', NMReDATA Initiative, Switzerland,  
 
:*'''Damien Jeannerat''', NMReDATA Initiative, Switzerland,  
 
::''Validation of NMReDATA by spectral simulation''
 
::''Validation of NMReDATA by spectral simulation''
 
:*'''Tomas Lebl''', St Andrews University, UK  
 
:*'''Tomas Lebl''', St Andrews University, UK  
 
:: ''NOMAD - NMR Online Management and Datastore''
 
:: ''NOMAD - NMR Online Management and Datastore''
:*'''Sina Kazemi''', SIGNALS, Germany
+
 
:: [[JL_abstract|''LOGS - a natural fit for NMReData'']]
 
 
*15:10 - 15:40 Coffee break
 
*15:10 - 15:40 Coffee break
  
Line 70: Line 75:
 
:*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

Revision as of 14:29, 24 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.

A PDF flyer for the symposium is now available.

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

Program

Version 0.95 (as 24 sept 14:30)

  • 8:45-9:00 Registration (bring your SMASH badge if you have one)

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
  • 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
  • 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, NMReDATA Initiative, 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