How NovaMechanics designed NanoPharos as a FAIR Enabling Resource — a modelling-ready registry offering FAIR-compliant nanomaterials safety datasets enriched with molecular and atomistic descriptors. FAIR Connect • 2025 Making NanoEHS Data Modelling-Ready and FAIR Nanomaterials environmental health and safety (nanoEHS) datasets are scattered across projects, described with inconsistent metadata, and rarely structured for direct import into computational modelling workflows. NovaMechanics built NanoPharos as a FAIR Enabling Resource (type: registry) that aspires to become a FAIR Data Point — combining curated metadata, persistent identifiers, programmatic API access, and modelling-ready tabular exports. Registry FAIR Resource Type FAIR Enabling Resource aspiring to become a FAIR Data Point REST API Programmatic Access Open, publicly available API for dataset retrieval by ID CC-BY Open Licensing Clearly defined licences supporting lawful reuse and accountability Adapt the ChEMBL schema for nanomaterials Inherited and extended the Pharos Database Solution schema to accommodate the specialised nature of nanomaterials as both chemicals and particles, describing interlinkages between structure, physicochemical properties, interactions, and effects. Implement rich, three-tier metadata Structured metadata into bibliographic (title, DOI, ORCID, owner), provenance (methods, dates, versioning), and scientific (protocols, instruments, algorithms, software) categories using a controlled vocabulary based on a semantic model. Assign persistent identifiers & nanopublications Gave each dataset a URI-compliant unique identifier. Published metadata as nanopublications in nanodash and Zenodo, accessible in TriG, JSON-LD, N-Quads, and XML formats. Enable programmatic access via REST API Deployed an open RESTful API for data and metadata retrieval. Integrated KNIME nodes for workflow-based data import, enrichment, standardisation, and export. Enrich with atomistic and molecular descriptors Integrated ASCOT, NanoConstruct, and Nanotube Construct tools to calculate structural, molecular, periodic table-based, and atomistic descriptors — enabling machine-learning-ready datasets. 119 Material Descriptors 36 physicochemical, 3 structural, 18 molecular, 62 atomistic descriptors per material 7-Step FAIRification Workflow Import, clean, enrich, standardise, track provenance, export, and document API + KNIME Dual Access Programmatic REST API and visual KNIME workflow integration Nanodash Nanopublications Machine-readable metadata records with their own GUPRIs in nanodash and Zenodo KeyCloak SSO Security Authentication and authorisation for embargoed and sensitive data access WorldFAIR Community Alignment Developed within the WorldFAIR Nanomaterials Community project
