Symposium2019

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

Contributors

Feature presentation:

• Jonathan Bisson, University of Illinois Chicago, USA

What can we do with RAW NMR data and spin parameters

Short contributions (academia)

• 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

NMReDATA file validation through Computer-Assisted Structure Elucidation.

• Wolfgang Robien, University of Vienna, Austria

A few remarks on wrong structures in the literature

• 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

• Nils Schloerer, University of Cologne, Germany

Teaching NMR data handling, electronic assignment and CASE at the university

• 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

Short contributions (industry)

• 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

Program

Tentative program...

Morning Sessions: NMReDATA in practice

Audience: General public of the SMASH conference.

Aim: Present the relevance of the NMReDATA Initiative in chemistry. Presentation of the current tools available to chemists.

• 9:00-9:30 Registration and Welcome
• 9:30-10:15 Feature presentation, Jonathan Bisson
• 10:15-11:00 Short talks (15-20 min...)

• Jean-Marc Nuzillard
• Nils Schloerer
• Robert Hanson

• 11:00-11:15 Coffee Break
• 11:15-11:45 Short communications (10-15 min...)

• Carlos Cobas
• Pavel Kessler

• 11:45-12:30 Short talks (15-20 min...)

• Damien Jeannerat
• Wolfgang Robien
• Jakob Lopez

Afternoon Session: Further development of NMReDATA

Audience: Developers and administrator of the Initiative.

Aim: Present the Version 2 of the format. Discussion of open issues. Decide how the NMReDATA Initiative should be structured, founded, coordinated, etc.

• 14:00 - 15:15 Short technical talks / Discussion (15-20 min...)

• Stefan Kuhn
• Tomas Lebl
• Angel Herráez
• Dimitris Argyropoulos

• 15:15 - 15:45 Coffee break
• 14:45 - 16:30 Short Initiative organization presentation / Discussion