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20 March 2017 - 21 March 2017

Expanding IUPAC Standards for Chemical Information – industry applications & stakeholder perspectives

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Standards for chemical information are important. They lower costs by easing data integration headaches; they help assure the quality and accuracy of data is retained, especially when shared; they improve data exchange between software packages and chemical vendors.

Standards improve machine interpretation of scientific content. Accurate machine interpretation is paramount, as data quantity is beyond humans. Faulty machine interpretation leads to corruption of information and misleading analysis.

Standards for chemical information need to be improved and expanded:

  • IUPAC InChI normalizes chemical representation and provides a layered descriptor to aid data integration; Its use cases need to be expanded to handle more of the chemical information space in areas such as mixtures and large molecules.
  • Graphical drawing standards for chemical depiction exist but emphasize human interpretation; They need to be updated to aid in machine interpretation.
  • Common chemical information file formats and line notations exist (SDF/MOL, SMILES, SMARTS, SMIRKS); Lack of standards mean each software vendor implements and extends their own version. These are diverging and are increasingly incompatible.

Scope and coverage

This will be a joint meeting of some current InChI project groups and key stakeholders to review uses cases for industry applications. As the InChI chemical representation standard becomes more wide-spread and new functionality is developed, new opportunities for application emerge. The aim of the workshop is to review potential use cases with a diversity of stakeholders managing automated chemical information delivery in various contexts:

  • InChI project groups may include: Large Molecules (IUPAC project 2013-010-1-800), Mixtures (2015-025-4-800), and Organometallics (2009-040-2-800)
  • Industry interest may range from chemical databases, inventories, safety data sheets, drawing and analysis software, cheminformatics toolkits, etc.
  • Focus will be on full-cycle application of InChIs in these contexts, including upstream and downstream implications for the standard
  • Follow along to a workshop at US-EPA in July 2016 and an EBI MIOSS meeting in May 2016 on chemical structure standardization as it connects to InChI use and development
  • Focus on open standard chemical structure file formats, normalization, drawing guidelines, terminology and outreach and education to the broader chemical community

Workshop outcomes

  • Continuation of effort on chemical structure representation standards
  • Sharing of information and use cases across InChI project groups
  • Foster further collaboration on overlapping interests in application
  • Industry input on broader issues around implementation and adoption
  • Target milestones for August 2017 InChI Users Meeting
  • Further agreement on InChI standard definitions for the areas covered (Large Molecules, Organometallics, and Mixtures)

 

This workshop is by invitation only.Please contact Leah Rae McEwen, chair of the IUPAC Subcommittee on Cheminformatics Data Standards (SCDS), for more information. See also Subcommittee on InChI.

This workshop is part of SCDS continuous efforts exploring the data challenges. In July 2016, another workshop took place at US-EPA; for more details, see https://iupac.org/event/prioritizing-digital-data-challenges-in-chemistry/

Date & Time

20 March 2017

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21 March 2017

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Venue

EMBL-EBI
Hinxton, United Kingdom

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