NanoCommons results have already begun to achieve impact as demonstrated by strong uptake of the concepts and solutions into different research projects, the increased availability of FAIR and open (nanosafety) data, the increased efficiency and effectiveness of nanosafety assessment by data reuse, and speeding up development of enabling and emerging technologies by increasing the level of digitisation in individual labs.
NanoCommons built a support system of data stewards and shepherds and a training environment, and strengthened awareness of the (commercial) value of high-quality data and its reuse, establishing data as the scientific currency. This was fostered by on-the-fly data management to generate structured, harmonised and FAIRer datasets, and tool access via application programming interfaces (API), supporting workflow management tools like KNIME, model hosting on Jaqpot and service deployment in EOSC.
Nanomaterials (NMs) and advanced materials are defined by complex, multi-component structures, which need to be described by characteristics like core composition (possibly multi-layered); surface topography; surface coatings or functionalization. An additional complication is the dynamic nature of their properties that are influenced by the environment. As toxicity of NMs is largely due to their structure and surface properties, it is essential that detailed characterisation of the produced material and its fate is provided with each dataset to clearly specify the material under investigation and to evaluate if it is the same material or similar to materials used in other studies. A computer-readable representation based on the IUPAC International Chemical Identifier (InChI) was used as the basis for developing the nanomaterial representation, the NInChI. The first prototype encodes chemical composition, size, morphology, crystallinity and chirality and allows complex core-shell structures, and is being transformed into a first version of the reporting standard.
The most important changes to community practice driven by NanoCommons are:
1. On-the-fly data management, where data is reported as it is produced in a structured and harmonised manner. For this to become fully embedded into experimetnal workshlows, standardised data reporting formats, like the NANoREG and NanoFASE templates or the MODA/CHADA standards, need to be provided as data input tools independent of a specific database solution and must be usable for internal & external sharing.
2. Physics-based and data-driven models are documented in a standardized format (QMRF, MODA) and provided in a standard form, e.g. within the Jaqpot platform or/and as a web-services via Enalos Cloud Platform.
3. Interoperability between software and platforms (KnowledgeBase, Jaqpt and Enalos) supported by harmonised APIs & by integration into workflow management tools like KNIME allowing direct access to data and tools.
4. Knowledge exchange and dissemination of new concepts, approaches, tools and services using the NanoCommons User Guidance Handbook and the NanoCommons Service listing.
The NanoCommons User Guidance is important to transition the NanoCommons infrastructure project into the community-driven NanoCommons infrastructure.
