NMReDATA Initiative

Main information website of the NMReDATA Initiative

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.

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)

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)

Second Session: Available software and tools relevant to the NMReDATA Initiative

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)

Third Session: Further development of NMReDATA

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)

Round table discussion

:Discussion of open issues with the format.

:Decide how the NMReDATA Initiative should be structured, funded, coordinated, etc.