Project Details Identifying International Chemical Identifier (InChI) Enhancements -- QR codes and Industry Applications

Project No.:
2015-019-2-800
Start Date:
01 June 2015
End Date:
Division Name:
Chemical Nomenclature and Structure Representation
Division No.:
800

Objective

The International Chemical Identifier (InChI) is a text string that encodes chemical structure and provides a means to search databases for the structure. The InChI Trust <www.inchi-trust.org> is examining development of a QR code (2D bar code) version of the InChI. This project aims to consult with industry/regulatory sector users to identify and prioritise additional information that could/should be included in the QR code to enhance the value and commercial utility of the QR InChI. Possibilities to be evaluated and elaborated upon include: health/safety information (hazard code and/or safety data URL); catalog code; batch number; inventory information; sample composition/purity.

This project is complementary to another user-focused project that is developing InChI for states and mixtures. That project is about the specificity and usefulness of the information being encoded in the InChI, while this one will focus on deployment and use at scale with key stakeholders globally.

SEE ‘Progress’ tab for proof-of-concept and latest prototype !

Description

A QR code version of InChI has been proposed as a tool to enhance utility of the InChI and provide solutions to common chemical scenarios in health/safety applications (facilitating timely delivery of safety data), inventory control, and related regulatory and standards control (composition and purity data). This project will undertake consultation with stakeholders to identify and prioritise information that could/should be added to the QR InChI. We will examine incorporation of the UN Globally Harmonized System of Classification and Labelling of Chemicals (UN GHS) and we will be reaching out to the World Health Organisation and SAICM (www.saicm.org), among other organisations.

The consultation will be world-wide, through scoping meetings that will be held close (in time and location) to the IUPAC General Assembly and Congress in Busan (August 2015, to cover Asia) and the Boston ACS meeting (August 2015, to cover the Americas), where industry representatives may already be gathering and while the InChI Trust Board meeting and 2015 AGM are also scheduled for Boston, on 20 August. A European meeting will be held later.

A workshop report will be produced and circulated to all participants. The output will inform development of the QR InChI. This project will be an example of IUPAC engaging with stakeholders to determine the nature and extent of the community need and tailor a solution.

Progress

July 2015 update – The task group wishes to consult with industry/regulatory/academic sector users to identify and prioritize additional information that could/should be included in the QR code to enhance the value and commercial utility of the QR InChI. Possibilities to be evaluated and elaborated upon include: health/safety information (hazard code and/or safety data URL); catalog code; batch number; inventory information; sample composition/purity.

Two workshops were organized.
Workshop 1: Busan, South Korea, Monday 10 August 2015, 17:00-19:00, coinciding with the IUPAC Congress and General Assembly
Workshop 2: Boston, USA, Wednesday 19 August 2015, 17:00-19:00 @ Boston University, Chem Dpt, Metcalf Center for Science and Engineering, Room SCI 117, 590 Commonwealth Ave


September 2015 update – The principal conclusions from the workshops were as follows:

  • InChI-based labelling is not seen as particularly useful for large scale chemical manufacturers. They already have and provide large amounts of (often different) paperwork with shipments to different countries.
  • Universities and Research Institutes are VERY interested, particularly in the context of inventory control and management of health and safety, often in relation to tracking/storing/using small amounts of large numbers of different fine chemicals.
  • The following additional information would be desirable: UN GHS or similar hazard code (bearing in mind country variability); unique bottle number; URL or mechanism to link to safety data sheets (with provenance/curation); transport classifications.

People in the second workshop were very interested in just how much data might practically be included in the QR code in addition to the InChI or InChI key. Given that InChIs can be quite long, the speculation was that InChI keys may be required, both in terms of limiting the amount of the QR code that would be required for the InChI information and being able to standardise the placement of other information.

The following key use cases were identified as needing further investigation/development:

  • Inventory tracking and control (requires individual bottle coding)
  • Location and compatibility (H&S information and linking to an institutional database of storage locations – each location barcoded?)
  • Links to safety data sheets (inclusion of UN GHS, URL of H&S source, which raises questions of curation and provenance)

Recommended Future Direction for Consultation: Project Abandon third workshop in favour of targeted interviews of key people. Develop scenarios for the amount(s) of data that could be encoded. Identify and develop use cases for the QR InChI, using interviews with key people to provide additional information and insights into the possibilities.

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July 2016 update – Proposed scenario
A particularly broad application for a QR code of a chemically intelligent identifier is on the many bottles of solutions and dilutions made up from commercial materials found in every wet lab. Direct links on the container facilitates retention of key chemical information from one label to the next when taking aliquots and sharing chemicals among labs. A readily accessible and transferable IUPAC InChI mechanism (via a QR code) can further facilitate linking chemical data among multiple information systems that may be involved in supporting chemical inventory and asset management at complex and diverse research institutions, including in-house labels and laboratory notebooks.
To establish an InChI QR code to support this scenario requires defined parameters for the information content of the code, with reference to technical limitations of the QR matrix and recommended default practices. Review draft details (pdf) and proof-of-concept.

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 on the left links to the PubChem record for Aldrin (a banned insecticide) via a an 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, provision of health and safety data or other laboratory work.

Dec 2016 update – Project update published in Chem. Int. Nov 2016, p. 22; https://doi.org/10.1515/ci-2016-0616

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March 2019 update – A journal article describing the InChI QR code standard is in preparation.

Page last update 12 March 2019