NMReDATA: Tools and applications

Abstract

TheNMReDATAformat has been proposed as away to store, exchange, and to disseminate 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.

Description

The file attached to this record is the author's final peer reviewed version. The Publisher's final version can be found by following the DOI link.

Keywords

Nuclear Magnetic Resonance (NMR), NMReDATA, chemical information, data standard, peak assignment

Citation

Kuhn, S., Wieske, L.H.E., Trevorrow, P., Schober, D., Schloerer, N.E., Nuzillard, J., Kessler, P., Junker, J., Herraez, A., Fares, C., Eredelyi, M., Jeannerat, D. (2021) NMReDATA: Tools and applications. Magnetic Resonance in Chemistry,

Rights

Research Institute

Cyber Technology Institute (CTI)