The Challenge
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.
How We Built the Platform
A FAIR-native registry design for modelling-ready nanomaterials data
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.