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Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
Published on: June 6, 2025
InChI - the worldwide chemical structure identifier standard
Stephen Heller1, Alan McNaught, Stephen Stein
1Department of Chemistry, InChI Trust, InChI Trust, NIST, NIST, Lomonosov Moscow State University, Moscow, Russia. srheller@nist.gov.
Journal of Cheminformatics
|January 25, 2013
Summary
The International Chemical Identifier (InChI) standard, established in 2005, is now the global benchmark for chemical structures. Its widespread adoption facilitates data sharing across the chemistry and chemical information communities worldwide.
Area of Science:
- Chemistry
- Chemical Information Science
Background:
- The need for a standardized chemical structure representation.
- The development and public release of the IUPAC InChI standard in 2005.
Purpose of the Study:
- To describe the extensive use and dissemination of the InChI and InChIKey.
- To highlight the impact of InChI on the global chemistry community and chemical information dissemination.
Main Methods:
- Review of InChI and InChIKey adoption and usage.
- Analysis of dissemination across scientific publications and databases.
Main Results:
- The IUPAC InChI has become the worldwide standard for chemical structure identification.
- Extensive use and dissemination by the global chemistry and chemical information communities.
Conclusions:
- The InChI standard is integral to modern chemical information management.
- Its widespread adoption supports global scientific communication and data accessibility.
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