nmrXiv: A highly visible and consensus-driven NMR data repository and computational platform

S. Kanakam (Jena/DE), N. Sharma (Jena/DE), J. Liermann (Mainz/DE), V. Nainala (Jena/DE), H. Musallam (Jena/DE), N. Rayya (Jena/DE), N. Schlörer (Jena/DE), S. Neumann (Halle/DE), Tillmann G. Fischer (Halle/DE), S. Kuhn (Tartu/EE), C. Steinbeck (Jena/DE).

Nuclear magnetic resonance (NMR) allows researchers to obtain rich structural information from the vibrations of the molecules in their natural environment while they are still intact. It is the standard method of determining the absolute chemical structure (chirality and, more commonly, to determine the relative configuration of diastereomers). NMR is also widely used in natural product dereplication, unknown identification and metabolomics [1]. Owing to the importance of NMR data, several databases have been developed to host literature-derived and experimental NMR data of synthetic molecules and natural products over the past few decades. However, most of these databases cannot accept NMR data depositions from community members. They also do not meet the needs of the natural products/metabolomics communities in several ways. That includes closed licences, lack of experimental data, limited search capabilities and, more importantly, they are not FAIR compliant.

In today’s world of data-driven research, it is critical to have easy access, interoperability, and reusability of NMR data. This is essential for advancing scientific knowledge and promoting collaboration among researchers. nmrXiv (pronounced nm-archive) is a data repository and computational platform for Nuclear Magnetic Resonance (NMR) data that is both FAIR and Open and driven by consensus. Its ultimate goal is to accelerate the coordination and sharing of data among researchers by creating a computational platform for managing, sharing, and analysing NMR data. The cloud-based platform uses open-source code and deployment methods to ensure sustainability. Curation and analysis standards for NMR data and metadata on nmrXiv are non-prescriptive. The standards are developed with input and contributions from the community and are compatible with existing and potential newly developed formats and approaches. nmrXiv also provides users and curators with an intuitive and easy-to-use interface to create, edit, and annotate their NMR data online. By maintaining regular engagement with analytical chemists and adjacent communities through webinars, workshops, tutorials, and community calls, nmrXiv aims to meet the needs of researchers and implements effective incentive mechanisms for data contributions and curation.

Literature:

[1] Nuzillard, Jean-Marc. (2021). Taxonomy-focused Natural Product Databases for Carbon-13 NMR-based Dereplication. 10.20944/preprints202105.0701.v1.