Objective:
To continue efforts to improve interchange of chemical property data for the benefit of scientists and engineers. This project is currently working 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 (http://pubchem.ncbi.nlm.nih.gov/), ChemSpider (http://www.chemspider.com/), and the NIST Chemistry WebBook (http://webbook.nist.gov/chemistry/). Companies using InChI in their software include Advanced Chemistry Development, CambridgeSoft, and ChemAxon.

 

Page created October 2007

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