Masashi Yokochi

The NMR Exchange Format (NEF) is a community-driven standard for representing NMR experimental data in a consistent, interoperable, and machine-readable form. Built on the STAR syntax, NEF provides a structured framework for storing and exchanging chemical shifts, peak lists, various types of structural restraints, and related metadata, thus allowing for data exchange across software platforms. By enabling direct, lossless transfer of information, NEF simplifies multi-software workflows, improves reproducibility, and supports FAIR (Findable, Accessible, Interoperable, Reusable) data principles. We describe the NEF specification, its current implementation across commonly used NMR software packages, and its application in areas including biomolecular structure determination, metabolomics, and ligand screening. Testing demonstrates that NEF can be used to exchange complete datasets between programs without loss of information or functionality. We also outline recent developments and future directions, such as inclusion of NMR relaxation data and support for non-standard residue topologies. NEF growing adoption highlights its potential as a unifying standard for NMR data, enabling more efficient, transparent and collaborative research.

Biomolecular structure analysis from experimental NMR studies generally relies on restraints derived from a combination of experimental and knowledge-based data. A challenge for the structural biology community has been a lack of standards for representing these restraints, preventing the establishment of uniform methods of model-vs-data structure validation against restraints and limiting interoperability between restraint-based structure modeling programs. The NMR exchange (NEF) and NMR-STAR formats provide a standardized approach for representing commonly used NMR restraints. Using these restraint formats, a standardized validation system for assessing structural models of biopolymers against restraints has been developed and implemented in the wwPDB OneDep data deposition-validation-biocuration system. The resulting wwPDB Restraint Violation Report provides a model vs. data assessment of biomolecule structures determined using distance and dihedral restraints, with extensions to other restraint types currently being implemented. These tools are useful for assessing NMR models, as well as for assessing biomolecular structure predictions based on distance restraints. Highlights PDB Structure Validation Report expanded to include Restraint Analysis NMR Exchange Format (NEF) and NMR-STAR for distance restraint representation Standard distance and dihedral restraint formats for model vs. restraint assessment Standardized restraint formats provide interoperability between modeling programs

The paper contains a report of the activities that have been done during the Biohackathon 2023 in Shodoshima, Japan in a project about RDF data integration using Shape Expressions. The paper describes several approaches that have been discussed to create RDF data subsets and some preliminary results applying some of those technologies. It also describes the work that has been done comparing RDF data modeling approaches like ShEx, LinkML and YAML files from rdfconfig.

With the escalating complexity and volume of bioinformatics data, there is an escalating demand for efficient and multifaceted triplestore technologies. Contemporary programming languages, such as Rust, provide solutions to the constraints identified in traditional languages, placing emphasis on safety, performance, and enhanced developer experience. A paradigm of this modern approach is Oxigraph, a Rust-based graph database demonstrating proficient graph data management, predominantly targeting single-node use case applications. Despite its genesis as a hobby project, Oxigraph yields competitive performance in administering straightforward Online Transaction Processing (OLTP) workloads, exhibiting a considerable potential for future refinement. This study is focused on a comprehensive appraisal of the Oxigraph server's efficacy in distinct use cases, transcending beyond the typical SPARQL performance. The evaluation thoroughly examines various operational aspects, including data loading, backup procedures, deployment strategies, maintenance protocols, and overall server usability. The authors used a subset of PDB/RDF and complete chem_comp/RDF archives; totals around 0.5 B triples have been used to conduct this evaluation.