Specification of International Chemical Identifier (InChI) QR codes for linking labels on containers of chemical samples to digital resources (IUPAC Recommendations 2021)
Specification of International Chemical Identifier (InChI) QR codes for linking labels on containers of chemical samples to digital resources (IUPAC Recommendations 2021)
This article discusses the ways of linking physical objects to digital information relevant to chemical entities, specifically those that can be described by the use of the IUPAC International Chemical Identifier (InChI). It makes recommendations on the form of the computer readable components of labels provided for chemicals and materials that are used on product/sample containers and on the associated documentation that is used when transporting these containers (either internally or during export/import). The focus is on specification of the content of the 2D Quick Response bar codes required to describe the molecular content of the containers and link to digital resources to supplement that provided on a physical label. The necessary technical and (possible) business infrastructure necessary to support the use of the InChI and InChIKey for rapid recall of relevant information is considered here and suggestions are made.
InChI, InChIKey, International Chemical Identifier, IUPAC, QR code
1195-1206
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Hartshorn, Richard M.
3a193e2c-0d19-4b78-86db-3a0ab0881bfb
McEwen, Leah R.
09e366b5-0672-4c6d-86e2-1b6264e11ca2
18 November 2022
Frey, Jeremy G.
ba60c559-c4af-44f1-87e6-ce69819bf23f
Hartshorn, Richard M.
3a193e2c-0d19-4b78-86db-3a0ab0881bfb
McEwen, Leah R.
09e366b5-0672-4c6d-86e2-1b6264e11ca2
Frey, Jeremy G., Hartshorn, Richard M. and McEwen, Leah R.
(2022)
Specification of International Chemical Identifier (InChI) QR codes for linking labels on containers of chemical samples to digital resources (IUPAC Recommendations 2021).
Pure and Applied Chemistry, 94 (10), .
(doi:10.1515/pac-2021-0604).
Abstract
This article discusses the ways of linking physical objects to digital information relevant to chemical entities, specifically those that can be described by the use of the IUPAC International Chemical Identifier (InChI). It makes recommendations on the form of the computer readable components of labels provided for chemicals and materials that are used on product/sample containers and on the associated documentation that is used when transporting these containers (either internally or during export/import). The focus is on specification of the content of the 2D Quick Response bar codes required to describe the molecular content of the containers and link to digital resources to supplement that provided on a physical label. The necessary technical and (possible) business infrastructure necessary to support the use of the InChI and InChIKey for rapid recall of relevant information is considered here and suggestions are made.
Text
10.1515_pac-2021-0604
- Version of Record
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Accepted/In Press date: 20 October 2022
Published date: 18 November 2022
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Publisher Copyright:
© 2022 IUPAC & De Gruyter. This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License. For more information, please visit: http://creativecommons.org/licenses/by-nc-nd/4.0/.
Keywords:
InChI, InChIKey, International Chemical Identifier, IUPAC, QR code
Identifiers
Local EPrints ID: 474620
URI: http://eprints.soton.ac.uk/id/eprint/474620
ISSN: 0033-4545
PURE UUID: eb45afd3-5e88-4aae-8994-6731d44d2dd2
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Date deposited: 28 Feb 2023 17:35
Last modified: 12 Jul 2024 01:32
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Contributors
Author:
Richard M. Hartshorn
Author:
Leah R. McEwen
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