NMReDATA: Tools and applications
Stefan Kühn, Lianne H. E. Wieske, Paul Trevorrow, Daniel Schober, Nils E. Schlörer, Jean‐Marc Nuzillard, Pavel Kessler, J. Junker, Ángel Herráez, Christophe Farès, Máté Erdélyi, Damien Jeannerat
Abstract
The nuclear magnetic resonance extracted data (NMReDATA) format has been proposed as a way to store, exchange, and disseminate nuclear magnetic resonance (NMR) data and physical and chemical metadata of chemical compounds. In this paper, we report on analytical workflows that take advantage of the uniform and standardized NMReDATA format. We also give access to a repository of sample data, which can serve for validating software packages that encode or decode files in NMReDATA format.
Topics & Concepts
WorkflowMetadataDisseminationChemistryNuclear dataSoftwareENCODESample (material)World Wide WebComputer scienceDatabaseOperating systemNuclear physicsNeutronPhysicsChromatographyGeneTelecommunicationsBiochemistryMetabolomics and Mass Spectrometry StudiesAnalytical Chemistry and ChromatographyMass Spectrometry Techniques and Applications