InChI: open-source chemical structure representation algorithm

Nanomaterials

Nanomaterials

Working Group Chair: Iseult Lynch

This project proposes to encode information (composition, size, shape and surface chemistry) required to unambiguously identify a specific nanomaterial/nanoform as an extension of the IUPAC International Chemical Identifier that we term a NInChI. As nanomaterials are particulates, there is an intimate relationship between the core and surface compositions that challenges traditional naming conventions, thereby limiting information exchange among scientists, computational modelers, regulatory agencies and industry. Leveraging leverage best practices with other InChI working groups e.g. Mixture InChI, Reaction InChI & Polymer InChI is planned.

 

The Working Group has submitted a proposal to the InChI subcommittee for review.

The Working Group members are:

Thomas Exner – Seven Past Nine

Frederick Klassig – Pennsylvania Bio Nano Systems LLC

Antreas Afantitis – Novamechanics Ltd.

Georgia Melagraki – Novamechanics Ltd.

Martin Himly – Department of Biosciences,
Paris Lodron University of Salzburg

Vladimir Lobaskin – School of Physics, University College Dublin, Belfield,

John Rumble – R&R Data Services

Haralambos Sarimveis – School of Chemical Engineering, National Technical University of Athens

Effie Marcoulaki – Institute of Nuclear & Radiological Sciences & Technology, Energy & Safety
National Centre for Scientific Research

Nikolay Kochev – Department of Analytical Chemistry and Computer Chemistry, University of Plovdiv

Mark Wiesner – Pratt School of Engineering, Duke University,

Egon Willighagen – Department of Bioinformatics Maastrict Univeristy

Dieter Maier – Biomax Informatics AG

Diego Martinez – CNPEM – National Center for Research in Energy and Materials
Polo II de Alta Tecnologia –

Alex Clarke – Collaborative Drug Discovery
Gerd Blanke – StructurePendium Technologies GmbH

Jonathan Goodman

Yusuf Hamied – Department of Chemistry

Clyde Daly – Department of Chemistry Haverford College

Michael Schwartz – Department of Chemistry U of Wisconsin

José Medina-Franco – School of Chemistry, U Nacional Autónoma de México (UNAM)
Anastasios Papadiamantis School of Geography, Earth and Environmental Sciences, U of Birmingham