Difference between revisions of "Symposium2019"
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== Program == | == Program == | ||
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==== First Session: Relevance of the NMReDATA Initiative in chemistry ==== | ==== First Session: Relevance of the NMReDATA Initiative in chemistry ==== | ||
| − | + | *10:00-9:40 | |
| − | *10:00-9:40 ''' | + | *'''Jonathan Bisson''', University of Illinois Chicago, USA |
| + | :: [[JB_abstract|''What can we do with RAW NMR data and spin parameters'']] | ||
*9:40-10:40 '''Short talks''' (15+5 min.) | *9:40-10:40 '''Short talks''' (15+5 min.) | ||
| − | :* Wolfgang Robien | + | :*'''Wolfgang Robien''', University of Vienna, Austria |
| − | :* Nils | + | :: ''A few remarks on wrong structures in the literature'' |
| + | :*'''Nils Schloerer''', University of Cologne, Germany | ||
| + | :: [[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 72: | Line 38: | ||
*11:00-12:35 '''Short talks''' (15+5 min.) | *11:00-12:35 '''Short talks''' (15+5 min.) | ||
| − | :* Stefan Kuhn | + | :*'''Stefan Kuhn''', De Montfort University, Leicester, UK |
| − | :* Jean-Marc Nuzillard | + | ::''NMReDATA software and nmrshiftdb2'' |
| − | :* Pavel Kessler | + | :*'''Jean-Marc Nuzillard''', University of Champagne Ardenne, France co-authors: Stefan Kuhn and Nils Schloerer |
| − | :* Carlos Cobas | + | :: ''NMReDATA file validation through Computer-Assisted Structure Elucidation''. |
| − | :* Dimitris Argyropoulos | + | :*'''Pavel Kessler''', Bruker Biospin, Germany, |
| + | ::[[PK_abstract|''Bruker implementation of NMReData'']] | ||
| + | :*'''Carlos Cobas''', Mestrelab, Spain | ||
| + | :: [[CC_abstract|''Mnova meets NMReData: automation workflows and new opportunities'']] | ||
| + | :*'''Dimitris Argyropoulos''', ACD/Labs, Canada, | ||
| + | :: ''Implementing the NMReDATA format into your workflows using ACD/Labs software'' | ||
*12:35-13:30 Lunch Break | *12:35-13:30 Lunch Break | ||
==== Third Session: Further development of NMReDATA ==== | ==== Third Session: Further development of NMReDATA ==== | ||
*13:30-15:10 '''Short talks''' (15-20 min.) | *13:30-15:10 '''Short talks''' (15-20 min.) | ||
| − | :* Robert Hanson | + | :*'''Robert Hanson''', St. Olaf College, Northfield, MN, |
| − | :* Angel Herráez | + | :: [[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'']] |
| − | :* Damien Jeannerat | + | :*'''Angel Herráez''', University of Alcalá, Spain |
| − | :* Tomas Lebl | + | :: [[AH_abstract|''NMReDATA J_reader: an HTML interface for displaying the contents of NMReDATA files, molecular structure, NMR data and spectra'']] |
| − | :* Sina | + | :*'''Damien Jeannerat''', NMReDATA Initiative, Switzerland, |
| + | ::''Validation of NMReDATA by spectral simulation'' | ||
| + | :*'''Tomas Lebl''', St Andrews University, UK | ||
| + | :: ''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 | ||
Revision as of 12:44, 16 September 2019
Contents
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 0.9
The duration of short presentations is 15' + 5'(max.) for questions
- 8:45-9:00 Registration and Welcome
First Session: Relevance of the NMReDATA Initiative in chemistry
- 10:00-9:40
- Jonathan Bisson, University of Illinois Chicago, USA
- 9:40-10:40 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
- 10:40-11:00 Coffee Break
Second Session: Available software and tools relevant to the NMReDATA Initiative
- 11:00-12:35 Short talks (15+5 min.)
- Stefan Kuhn, De Montfort University, Leicester, UK
- NMReDATA software and nmrshiftdb2
- Jean-Marc Nuzillard, University of Champagne Ardenne, France co-authors: Stefan Kuhn and Nils Schloerer
- NMReDATA file validation through Computer-Assisted Structure Elucidation.
- Pavel Kessler, Bruker Biospin, Germany,
- Carlos Cobas, Mestrelab, Spain
- Dimitris Argyropoulos, ACD/Labs, Canada,
- Implementing the NMReDATA format into your workflows using ACD/Labs software
- 12:35-13:30 Lunch Break
Third Session: Further development of NMReDATA
- 13:30-15:10 Short talks (15-20 min.)
- Robert Hanson, St. Olaf College, Northfield, MN,
- Angel Herráez, University of Alcalá, Spain
- Damien Jeannerat, NMReDATA Initiative, Switzerland,
- Validation of NMReDATA by spectral simulation
- Tomas Lebl, St Andrews University, UK
- NOMAD - NMR Online Management and Datastore
- Sina Kazemi, SIGNALS, Germany
- 15:10 - 15:40 Coffee break
Round table discussion
- 15:40 - 16:20 : Future version of the format and Admistration of the NMReDATA Initiative
- Decide how the NMReDATA Initiative should be structured, funded, coordinated, etc.
- Discussion of open issues with the format.
- 16:20 - 16:30 Closing remarks
