Can an InChI for Nano Address the Need for a Simplified Representation of Complex Nanomaterials across Experimental and Nanoinformatics Studies?

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Title: Can an InChI for Nano Address the Need for a Simplified Representation of Complex Nanomaterials across Experimental and Nanoinformatics Studies?
Authors: Lynch, IseultAfantitis, AntreasExner, ThomasLobaskin, Vladimiret al.
Permanent link: http://hdl.handle.net/10197/11840
Date: 11-Dec-2020
Online since: 2021-01-15T13:09:13Z
Abstract: Chemoinformatics has developed efficient ways of representing chemical structures for small molecules as simple text strings, simplified molecular-input line-entry system (SMILES) and the IUPAC International Chemical Identifier (InChI), which are machine-readable. In particular, InChIs have been extended to encode formalized representations of mixtures and reactions, and work is ongoing to represent polymers and other macromolecules in this way. The next frontier is encoding the multi-component structures of nanomaterials (NMs) in a machine-readable format to enable linking of datasets for nanoinformatics and regulatory applications. A workshop organized by the H2020 research infrastructure NanoCommons and the nanoinformatics project NanoSolveIT analyzed issues involved in developing an InChI for NMs (NInChI). The layers needed to capture NM structures include but are not limited to: core composition (possibly multi-layered); surface topography; surface coatings or functionalization; doping with other chemicals; and representation of impurities. NM distributions (size, shape, composition, surface properties, etc.), types of chemical linkages connecting surface functionalization and coating molecules to the core, and various crystallographic forms exhibited by NMs also need to be considered. Six case studies were conducted to elucidate requirements for unambiguous description of NMs. The suggested NInChI layers are intended to stimulate further analysis that will lead to the first version of a “nano” extension to the InChI standard.
Funding Details: European Commission Horizon 2020
Science Foundation Ireland
Funding Details: NanoCommons
Type of material: Journal Article
Publisher: MDPI
Journal: Nanomaterials
Volume: 10
Issue: 12
Start page: 2493
End page: 2493
Copyright (published version): 2020 the Authors
Keywords: Molecular structureMachine-readableNanomaterials descriptorsSurface functionalizationComplex nanostructures
DOI: 10.3390/nano10122493
Language: en
Status of Item: Peer reviewed
This item is made available under a Creative Commons License: https://creativecommons.org/licenses/by-nc-nd/3.0/ie/
Appears in Collections:Physics Research Collection

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