NanoPharos: Towards a Fully FAIR Database for Nanomaterials

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.

Published in FAIR Connect (2025) • DOI: 10.1177/2949799X251355419

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.

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

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.

Results at a Glance

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

How NovaMechanics Applies This Work

NanoPharos Database

Access modelling-ready nanomaterials datasets directly from the NanoPharos registry, with advanced search, filtering, and tabular exports.

Explore NanoPharos

Enalos Cloud Platform

Use ASCOT, NanoConstruct, and Nanotube Construct tools to generate atomistic and molecular descriptors for computational modelling.

Explore Enalos tools

NanoPharos demonstrates how NovaMechanics turns fragmented nanoEHS evidence into a FAIR-native, modelling-ready registry that supports machine-readable reuse, computational enrichment, and long-term scientific value creation.

Read the full paper