Literature DB >> 28981966

The C6H6 NMR repository: An integral solution to control the flow of your data from the magnet to the public.

Luc Patiny1, Michaël Zasso2, Daniel Kostro2, Andrés Bernal3, Andrés M Castillo4, Alejandro Bolaños5, Miguel A Asencio1, Norman Pellet1, Matthew Todd6, Nils Schloerer7, Stefan Kuhn7, Elaine Holmes8, Sacha Javor9, Julien Wist5.   

Abstract

NMR is a mature technique that is well established and adopted in a wide range of research facilities from laboratories to hospitals. This accounts for large amounts of valuable experimental data that may be readily exported into a standard and open format. Yet the publication of these data faces an important issue: Raw data are not made available; instead, the information is slimed down into a string of characters (the list of peaks). Although historical limitations of technology explain this practice, it is not acceptable in the era of Internet. The idea of modernizing the strategy for sharing NMR data is not new, and some repositories exist, but sharing raw data is still not an established practice. Here, we present a powerful toolbox built on recent technologies that runs inside the browser and provides a means to store, share, analyse, and interact with original NMR data. Stored spectra can be streamlined into the publication pipeline, to improve the revision process for instance. The set of tools is still basic but is intended to be extended. The project is open source under the Massachusetts Institute of Technology (MIT) licence.
Copyright © 2017 John Wiley & Sons, Ltd.

Entities:  

Keywords:  NMR spectroscopy; database; online repository; open science; processing suit

Year:  2017        PMID: 28981966     DOI: 10.1002/mrc.4669

Source DB:  PubMed          Journal:  Magn Reson Chem        ISSN: 0749-1581            Impact factor:   2.447


  6 in total

1.  NMReDATA, a standard to report the NMR assignment and parameters of organic compounds.

Authors:  Marion Pupier; Jean-Marc Nuzillard; Julien Wist; Nils E Schlörer; Stefan Kuhn; Mate Erdelyi; Christoph Steinbeck; Antony J Williams; Craig Butts; Tim D W Claridge; Bozhana Mikhova; Wolfgang Robien; Hesam Dashti; Hamid R Eghbalnia; Christophe Farès; Christian Adam; Pavel Kessler; Fabrice Moriaud; Mikhail Elyashberg; Dimitris Argyropoulos; Manuel Pérez; Patrick Giraudeau; Roberto R Gil; Paul Trevorrow; Damien Jeannerat
Journal:  Magn Reson Chem       Date:  2018-05-16       Impact factor: 2.447

Review 2.  Making the collective knowledge of chemistry open and machine actionable.

Authors:  Kevin Maik Jablonka; Luc Patiny; Berend Smit
Journal:  Nat Chem       Date:  2022-04-04       Impact factor: 24.427

3.  HastaLaVista, a web-based user interface for NMR-based untargeted metabolic profiling analysis in biomedical sciences: towards a new publication standard.

Authors:  Julien Wist
Journal:  J Cheminform       Date:  2019-12-05       Impact factor: 5.514

4.  NP-MRD: the Natural Products Magnetic Resonance Database.

Authors:  David S Wishart; Zinat Sayeeda; Zachary Budinski; AnChi Guo; Brian L Lee; Mark Berjanskii; Manoj Rout; Harrison Peters; Raynard Dizon; Robert Mah; Claudia Torres-Calzada; Mickel Hiebert-Giesbrecht; Dorna Varshavi; Dorsa Varshavi; Eponine Oler; Dana Allen; Xuan Cao; Vasuk Gautam; Andrew Maras; Ella F Poynton; Pegah Tavangar; Vera Yang; Jeffrey A van Santen; Rajarshi Ghosh; Saurav Sarma; Eleanor Knutson; Victoria Sullivan; Amy M Jystad; Ryan Renslow; Lloyd W Sumner; Roger G Linington; John R Cort
Journal:  Nucleic Acids Res       Date:  2022-01-07       Impact factor: 16.971

5.  A data-driven perspective on the colours of metal-organic frameworks.

Authors:  Kevin Maik Jablonka; Seyed Mohamad Moosavi; Mehrdad Asgari; Christopher Ireland; Luc Patiny; Berend Smit
Journal:  Chem Sci       Date:  2020-12-28       Impact factor: 9.825

6.  The Role of Machine Learning in the Understanding and Design of Materials.

Authors:  Seyed Mohamad Moosavi; Kevin Maik Jablonka; Berend Smit
Journal:  J Am Chem Soc       Date:  2020-11-10       Impact factor: 15.419

  6 in total

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