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Identifying International Chemical Identifier (InChI) Enhancements—QR Codes and Industry Applications

Published/Copyright: December 16, 2016
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Chemistry International
From the journal Chemistry International Volume 38 Issue 6

Seeking feedback on a chemical barcode

Do you wish you could link easily from physical samples to chemical property and safety information? Ready access to chemical information is critical for every wet lab, from experimental planning to clean-up and responding to potential emergencies. The IUPAC International Chemical Identifier (InChI) is a text string that encodes chemical structure and provides a means to search and link chemical information across databases locally and in the cloud. A version of the InChI can be included in a QR code to be printed on chemical samples and solution bottles, in lab notebooks, and on posters. The QR code can be read with a number of free apps on a mobile device and link directly to databases with further chemical information.

IUPAC project 2015-019-2-800 is consulting with industry and academic representatives and has identified chemical inventory and health and safety applications as being key applications for QR code versions of the InChI. A prototype QR code using InChI was developed as a proof-of-concept in the PubChem database, a public resource provided by the US National Center for Biotechnology Information in the National Library of Medicine. PubChem compiles chemical property information from several authoritative sources of chemical health and safety data, including several US agencies (NIOSH, OSHA) and national/international authorities on GHS chemical hazard classifications from EU, Japan, and Australia. The provenance of these sources is meticulously recorded and displayed with the associated data.

The QR code pictured below links to the PubChem record for Aldrin (a banned insecticide) via a hash version or abbreviated form of the InChI called an InChIKey.

Any InChIKey among the circa 90 million compound records in the PubChem database may be substituted in the link to retrieve these records. Try scanning the code and let us know your thoughts on using this technology in chemical inventory control, the provision of health and safety data, or other laboratory work. A further workshop is being scheduled in Europe in February 2017.

PubChem record for Aldrin, a banned insecticide

PubChem record for Aldrin, a banned insecticide

For more information and comments, contact Task Group Chair Richard Hartshorn <>, or Member Leah Rae McEwen <>.

www.iupac.org/project/2015-019-2-800

Online erschienen: 2016-12-16
Erschienen im Druck: 2016-12-1

©2016 by Walter de Gruyter Berlin/Boston

Articles in the same Issue

  1. Masthead - Full issue pdf
  2. Contents
  3. Vice-President’s Column
  4. IUPAC— Holding the International Chemistry Family Together
  5. Stamps International
  6. Reaching Out for the Sun
  7. Features
  8. IChO-48—An Extraordinary Olympiad of Chemistry
  9. SAICM Science Sector and IUPAC Activities
  10. The Solar Army
  11. IUPAC Wire
  12. Chemistry International Goes Seasonal
  13. Future of the Chemical Sciences
  14. IUPAC 2017 Distinguished Women in Chemistry or Chemical Engineering—Call for Nominations
  15. 2017 IUPAC-Solvay International Award For Young Chemists
  16. IUPAC100 Logo Competition
  17. UNESCO/PhosAgro/IUPAC Green Chemistry for Life Program
  18. Hanwha Total IUPAC Young Scientist Award 2016
  19. DSM Materials Sciences Award 2016 Goes to Professor Steven P. Armes
  20. WANTED: A Home for an Orphaned Chemical Database
  21. Project Place
  22. Identifying International Chemical Identifier (InChI) Enhancements—QR Codes and Industry Applications
  23. Categorizing Chalcogen, Pnictogen, and Tetrel Bonds, and Other Interactions Involving Groups 14-16 Elements
  24. Standardization of Electrical Energy Per Order (EEO) Reporting for UV/H2O2 Reactors
  25. Isotopes Matter
  26. Materials on the Nanoscale—Uniform Description System Version 2.0
  27. Making an imPACt
  28. How to Name New Chemical Elements (IUPAC Recommendations 2016)
  29. Vocabulary of Concepts and Terms in Chemometrics (IUPAC Recommendations 2016)
  30. Glossary of Terms Used in Extraction (IUPAC Recommendations 2016)
  31. Extraction for Analytical Scale Sample Preparation (IUPAC Technical Report)
  32. Review of Footnotes and Annotations to the 1949–2013 Tables of Standard Atomic Weights and Tables of Isotopic Compositions of the Elements (IUPAC Technical Report)
  33. Guidelines for Measurement of Luminescence Spectra and Quantum Yields of Inorganic and Organometallic Compounds in Solution and Solid State (IUPAC Technical Report)
  34. Bookworm
  35. Storing Energy, with Special Reference to Renewable Energy Sources
  36. Chemistry Beyond Chlorine
  37. POLYCHAR 23—World Forum on Advanced Materials
  38. Macromolecular Complexes Part I and II
  39. Polymer-Solvent Complexes and Intercalates POLYSOLVAT-10
  40. A Draft Framework for Understanding SDG Interactions
  41. Up for Discussion
  42. Is it possible to extend the Cahn-Ingold-Prelog priority rules to supramolecular structures and coordination compounds using lone pairs?
  43. Preliminary Property Design for Ionic Solids and Liquids
  44. Conference Call
  45. New Chemistries for Phytomedicines and Crop Protection Chemicals
  46. Science: How Close to Open?
  47. Chemical Safety and Security in a Rapidly Changing World
  48. POLYCHAR 24 World Forum Advanced Materials
  49. Polymers and Organic Chemistry (POC-16)
  50. Phosphorus Chemistry
  51. Where 2B & Y
  52. Solutions for Drug-Resistant Infections
  53. Macro- and Supramolecular Architectures and Materials
  54. Colloquium Spectroscopicum Internationale
  55. Introduction to the World of Chemical Data—an OnLine College Course (OLCC) on Cheminformatics
  56. Chemical Identifier
  57. Digital Cultural Heritage
  58. 16th International Meeting on Boron Chemistry (IMEBORON16)
  59. Mark Your Calendar
  60. Index 2016
https://doi.org/10.1515/ci-2016-0616

Articles in the same Issue

  1. Masthead - Full issue pdf
  2. Contents
  3. Vice-President’s Column
  4. IUPAC— Holding the International Chemistry Family Together
  5. Stamps International
  6. Reaching Out for the Sun
  7. Features
  8. IChO-48—An Extraordinary Olympiad of Chemistry
  9. SAICM Science Sector and IUPAC Activities
  10. The Solar Army
  11. IUPAC Wire
  12. Chemistry International Goes Seasonal
  13. Future of the Chemical Sciences
  14. IUPAC 2017 Distinguished Women in Chemistry or Chemical Engineering—Call for Nominations
  15. 2017 IUPAC-Solvay International Award For Young Chemists
  16. IUPAC100 Logo Competition
  17. UNESCO/PhosAgro/IUPAC Green Chemistry for Life Program
  18. Hanwha Total IUPAC Young Scientist Award 2016
  19. DSM Materials Sciences Award 2016 Goes to Professor Steven P. Armes
  20. WANTED: A Home for an Orphaned Chemical Database
  21. Project Place
  22. Identifying International Chemical Identifier (InChI) Enhancements—QR Codes and Industry Applications
  23. Categorizing Chalcogen, Pnictogen, and Tetrel Bonds, and Other Interactions Involving Groups 14-16 Elements
  24. Standardization of Electrical Energy Per Order (EEO) Reporting for UV/H2O2 Reactors
  25. Isotopes Matter
  26. Materials on the Nanoscale—Uniform Description System Version 2.0
  27. Making an imPACt
  28. How to Name New Chemical Elements (IUPAC Recommendations 2016)
  29. Vocabulary of Concepts and Terms in Chemometrics (IUPAC Recommendations 2016)
  30. Glossary of Terms Used in Extraction (IUPAC Recommendations 2016)
  31. Extraction for Analytical Scale Sample Preparation (IUPAC Technical Report)
  32. Review of Footnotes and Annotations to the 1949–2013 Tables of Standard Atomic Weights and Tables of Isotopic Compositions of the Elements (IUPAC Technical Report)
  33. Guidelines for Measurement of Luminescence Spectra and Quantum Yields of Inorganic and Organometallic Compounds in Solution and Solid State (IUPAC Technical Report)
  34. Bookworm
  35. Storing Energy, with Special Reference to Renewable Energy Sources
  36. Chemistry Beyond Chlorine
  37. POLYCHAR 23—World Forum on Advanced Materials
  38. Macromolecular Complexes Part I and II
  39. Polymer-Solvent Complexes and Intercalates POLYSOLVAT-10
  40. A Draft Framework for Understanding SDG Interactions
  41. Up for Discussion
  42. Is it possible to extend the Cahn-Ingold-Prelog priority rules to supramolecular structures and coordination compounds using lone pairs?
  43. Preliminary Property Design for Ionic Solids and Liquids
  44. Conference Call
  45. New Chemistries for Phytomedicines and Crop Protection Chemicals
  46. Science: How Close to Open?
  47. Chemical Safety and Security in a Rapidly Changing World
  48. POLYCHAR 24 World Forum Advanced Materials
  49. Polymers and Organic Chemistry (POC-16)
  50. Phosphorus Chemistry
  51. Where 2B & Y
  52. Solutions for Drug-Resistant Infections
  53. Macro- and Supramolecular Architectures and Materials
  54. Colloquium Spectroscopicum Internationale
  55. Introduction to the World of Chemical Data—an OnLine College Course (OLCC) on Cheminformatics
  56. Chemical Identifier
  57. Digital Cultural Heritage
  58. 16th International Meeting on Boron Chemistry (IMEBORON16)
  59. Mark Your Calendar
  60. Index 2016
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