Symposium2019

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

• Damien Jeannerat, NMRprocess.ch, co-organizer
• Stefan Kuhn, De Montfort University, Leicester, co-organizer

... 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

• 9:00-9:15 Forwords on The NMReDATA Initiative, Damien Jeannerat (.pdf of the presentation)
• 9:15-10:00 Feature presentation

• 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

• 15:40 - 16:20 : Future version of the format and Admistration of the NMReDATA Initiative (.pdf of the presentation)

• Discussion of open issues with the format.
• Decide how the NMReDATA Initiative should be structured, funded, coordinated, etc.

• 16:20 - 16:30 Closing remarks