TY - JOUR
T1 - Can an InChI for Nano Address the Need for a Simplified Representation of Complex Nanomaterials across Experimental and Nanoinformatics Studies?
AU - Lynch, Iseult
AU - Afantitis, Antreas
AU - Exner, Thomas
AU - Himly, Martin
AU - Lobaskin, Vladimir
AU - Doganis, Philip
AU - Maier, Dieter
AU - Sanabria, Natasha
AU - Papadiamantis, Anastasios G
AU - Rybinska-Fryca, Anna
AU - Gromelski, Maciej
AU - Puzyn, Tomasz
AU - Willighagen, Egon
AU - Johnston, Blair D
AU - Gulumian, Mary
AU - Matzke, Marianne
AU - Green Etxabe, Amaia
AU - Bossa, Nathan
AU - Serra, Angela
AU - Liampa, Irene
AU - Harper, Stacey
AU - Tämm, Kaido
AU - Jensen, Alexander CØ
AU - Kohonen, Pekka
AU - Slater, Luke
AU - Tsoumanis, Andreas
AU - Greco, Dario
AU - Winkler, David A
AU - Sarimveis, Haralambos
AU - Melagraki, Georgia
PY - 2020/12/11
Y1 - 2020/12/11
N2 - 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.
AB - 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.
KW - Complex nanostructures
KW - Core
KW - Machine‐readable
KW - Molecular structure
KW - Nanomaterials descriptors
KW - Surface
KW - Surface functionalization
UR - http://www.scopus.com/inward/record.url?scp=85097677538&partnerID=8YFLogxK
U2 - 10.3390/nano10122493
DO - 10.3390/nano10122493
M3 - Article
C2 - 33322568
SN - 2079-4991
VL - 10
SP - 1
EP - 44
JO - Nanomaterials
JF - Nanomaterials
IS - 12
M1 - 2493
ER -