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Extension of InChI for Nanomaterials

Mission and objectives

Building on the CODATA Uniform Description System (UDS) for materials at the nanoscale and the efforts underway to develop a nanomaterial line notation, called ‘InChI for nanomaterials’ within the IUPAC InChI Trust, the CODATA Task Group on extension of the InChI to nanomaterials will develop test cases, based on the metadata defined within the UDS regarding nanomaterials’ properties considered essential for representing the specific nanomaterial in its many applications, to challenge and document the specifications of the InChI for nanomaterials. The Task Group activities will include curation of extensive datasets of commercial nanomaterials structures (e.g., graphene family materials, mixed- and multi-component oxides such as those used in batteries including non-integer atom counts etc.) to act as case-studies for the real-world testing and application of the nanomaterials InChI, hackathons to work with nanomaterials providers and coding experts to develop workable ways to represent nanomaterials with the InChI and its extensions framework. The task group will develop the curated datasets, evaluate the various options in terms of how to operationalize the NInChI for these specific cases within the overarching InChI framework, implement the use cases and road-test the solutions with different end-users (e.g., database providers, publishers, modelers and informaticians etc.).

Significance

Nanomaterials, with the potential for exhibiting unique properties, open an almost infinite number of new possibilities for novel products and their optimisation. However, these products face public concerns regarding environmental health and safety (nanoEHS). Despite significant investment to generate nanoEHS data, much of which is available in public data warehouses, use of these data for risk assessment remains challenging since there is no standardised naming convention for nanomaterials nor any means to specify required physico-chemistry properties to facilitate harmonised database searching for the purposes of regulatory registration, grouping, classification and modelling of nanomaterials.  Overcoming these hurdles is the next major task for nanoinformatics. Achieving this requires development of a computer-readable code that would uniquely specify a nanomaterial while recognizing the inherent complexity of nano-objects with respect to chemistry, shape, size, surface conditions, and other factors. Building on the existing CODATA UDS, the major output of the Task Group will be a fully-documented and tested extension of the InChI for nanomaterials, documented for different end-users (e.g., database providers, publishers, modelers and informaticians etc.) as well as for the nanomaterials / advanced materials communities themselves.

Impact

The Task Group will generate:

  • Curated and well-documented (with full metadata) nanomaterials descriptions and associated characterization data (where available) and the associated NInChIs.
  • Descriptions of the decisions made and how the NInChIs were generated.
  • Description of the alignment with the other InChI working groups for mixtures and reactions especially with respect to standardising what information is provided in the core NInChI versus what is in the Auxiliary Information, and why.
  • Guidelines for using NInChI as part of the UDS.
  • Training materials to support community adoption of the NInChI standard.
  • Report from stakeholder workshop on real-world considerations of the NInChI.

Planned (and later on actual) activities and outputs for 2022-2023

  • Dataset curation by Task Group members to develop sets of real-world nanomaterials libraries to challenge the implementation and coding of the NInChI as much as possible.
  • Virtual hackathons with nanomaterials experts and the IUPAC NInChI working group experts to develop workable suggestions for how to encode different aspects of nanomaterials descriptors, some of which are likely to be non-canonical and poorly characterized or understood.
  • Face to Face Workshop in Cyprus in June 2022 as satellite event “Nanoweek”. The CODATA-InChI Trust NInChI session will be a key milestone in the roadmap towards implementation of NInChI as an official standard.

Contacts

Co-chairs: Iseult Lynch, University of Birmingham, UK (i.lynch@bham.ac.uk)
Thomas Exner SevenPastNine d.o.o., Slovenia (thomas.exner@severpastnine.com)
Mark Wiesner, Duke University, USA
Antreas Afantitis, NovaMechanics Ltd., Cyprus
Frederick Klaessig, Pennsylvania Bio Nano Systems LLC, USA
The TG Secretary:  Iseult Lynch, University of Birmingham, UK (i.lynch@bham.ac.uk)