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Standards for Physical and Chemical Property
Data Interchange
Principal
Investigators:
Objective:
To continue efforts to
improve interchange of chemical property data for the benefit of scientists and
engineers. This project is currently working on efforts to extend and promote
use of the IUPAC International Chemical Identifier (InChI) an international
standard for the identification of chemical species. Promotion of InChI is being
carried out through the development of tools which facilitate the use of InChI.
Extension of InChI to cover a wider range of chemical systems is being done in
conjunction with IUPAC project 2004-039-1-800.
Background:
Electronic interchange of chemical property data is currently hindered by a lack
of standards for such data. Identification of chemical systems can be a
difficult task, but is essential for the proper transmission of data for
scientific and engineering purposes.
This project seeks to improve and encourage adoption of an important new
standard for the identification of chemical species, the IUPAC International
Chemical Identifier. This standard provides a means of identifying a chemical
species based solely on its structure. This standard is already used in industry
and academia and has been incorporated into commercial products. Major web sites
using InChI include NIH’s PubChem,
ChemSpider, and the
NIST Chemistry WebBook.
Companies using InChI in their software include Advanced Chemistry Development,
CambridgeSoft, ChemAxon, and MDL. Journals published by the Royal Society of
Chemistry, Porous Science, and BioMed Central are supporting InChI.
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