MARGARITAS: recoMmendation stAndard foR reportinG liquid-stAte nmR experImenTs of smAll moleculeS
Noura Rayya1, Philip Strömert2, Stefan Kuhn3, Tillmann Fischer4, Venkata Chandra Sekhar Nainala1, Steffen Neumann4, Nils Schlörer1, Christoph Steinbeck1, Johannes Liermann5.
1. Friedrich-Schiller-Universität, Jena
2. TIB–Leibniz-InformationszentrumTechnikundNaturwissenschaften,Hannover
3. University of Tartu, Tartu
4. Leibniz-Institut für Pflanzenbiochemie, Halle
5. Johannes Gutenberg-Universität, Mainz
Nuclear Magnetic Resonance (NMR) spectroscopy is a powerful analytical technique that plays a pivotal role in unravelling small molecules' structural and dynamic properties. Its applications in various scientific disciplines, from chemistry to biology, are vast and continue to grow. However, despite its widespread usage, there is a pressing need for standardised reporting practices in small molecule liquid-state NMR experiments. This gap in reporting standards has led to inconsistencies in data interpretation, hindering scientific reproducibility and progress.
NFDI4Chem aims to provide a sustainable research data management infrastructure by applying digitalisation to all key steps in chemistry research, thereby fundamentally promoting Open Science that adheres to FAIR data principles. To this end, NFDI4Chem aims to develop domain-specific Minimum Information (MI) and reporting standards in a variety of sub-disciplines of chemistry. Here, we present the first version (V1) of the recoMmendation stAndard foR reportinG liquid-stAte nmR experImenTs of smAll moleculeS (MARGARITAS). The NMR task force group at NFD4Chem has extensively worked on the initial draft to fix found issues, improve the hierarchy and definitions, and boost ontology use, all to improve FAIR reporting in collaboration with IUPAC and community members.
The proposed standards cover sample preparation, NMR acquisition, and spectral processing. Emphasis is laid on aiming NMR repositories and the supplementary materials of publications towards the reproducibility of NMR experiments. Ontologies
and controlled vocabularies, mainly nmrCV and CHEBI, are utilised to define and specify accepted values, along with contributions to the development of existing controlled vocabulary to cover the needs of the NMR data reporting.
The link to the tabular recommendations: https://shorturl.at/PSyz6