InChI extension for nanomaterials

InChI extension for nanomaterials

Description:

This project will develop the technical specification and the software to generate NInChIs. The initial approach and first NInChI generator[1] were published by Lynch et al., 2020[2] and represents a proof of concept for the current proposal’s methodology. As demonstrated in the paper, the collective knowledge of the nanoEHS community, existing concepts for nanomaterial specification (Uniform Description System, definitions used by regulators, parallel IUPAC nomenclature activities, and concepts developed by other InChI communities) can be the basis of a global InChI standard.

Coordination is clearly the project’s main challenge, especially as the pandemic recedes and face-to-face meetings become feasible once again. We envision three phases relying on virtual meetings whose conclusions are validated at face-to-face meetings. The initial phase will utilize the established dissemination channels to address the Scope and Definition milestones and to explore the level of interaction likely with Mixture-, Reaction- and Polymer Working Groups. The second phase will apply the findings in initial phase to the Notation milestone; and the final phase will involve outreach to targeted stakeholder audiences for feedback, gap analysis, and revisiting the scope and definitions for publication.

This IUPAC project will extend the initial NInChI to additional material classes and use cases, thereby providing a standard material representation and identifier for used in nanomaterial and nanoEHS databases. These goals can only be achieved by intensive knowledge exchanges among all stakeholders, from nanoEHS experts in defining similarity criteria for materials to the software engineers and database managers encoding these criteria. Therefore, IUPAC support is critical to ensure timely international knowledge exchange in f2f and virtual meetings.

 

[1] http://enaloscloud.novamechanics.com/nanocommons/NInChI/

[2] https://www.mdpi.com/2079-4991/10/12/2493/htm

Information
Content Type OER
DOI Iseult Lynch (Chair)
Content Link https://iupac.org/project/2022-001-2-800/
Content Status publish
Number of Comments No Comments
Date Published December 5, 2023
Content Tags IUPAC Project, InChI Development, InChI Extensions, Nanomaterials