IUPAC FAIR Chemistry Cookbook

Step into the future of Chemistry with the new tool

The IUPAC FAIR Chemistry Cookbook is a new living resource developed to enable the chemical sciences community to move toward sharing and reusing data, code, metadata, etc. that are Findable, Accessible, Interoperable, and Reusable or FAIR.

Chemistry underlies both living and materials systems and chemical data are at the heart of data driven discovery and innovation across the health and environmental science sectors and in many applied engineering fields. Chemical data and analysis tools are increasingly available online and researchers and practitioners alike are increasingly involved in new ways to analyze, visualize, mine, and integrate data and information. 

In a digital work environment, well prepared researchers need to be comfortable working their way around digital data formats, code, and online computing platforms. Proficiency in basic digital data handling skills can empower chemists to exploit FAIR and open data resources and handle real-world chemical data scenarios more effectively. As a result, the Cookbook content is designed to train, encourage, and enable chemistry researchers and data professionals to help support practices, workflows and data that are more FAIR. 

<http://bit.ly/CookFAIR> or <https://iupac.github.io/WFChemCookbook/intro.html>

Cookbook highlights

  • Practical Training Materials: Developed by active community members to demonstrate protocols for managing machine-readable chemical data.
  • Scope: Recipes cover a wide range of tasks and use cases for handling chemical data programmatically.
  • FAIR Principles: Emphasizes data being Findable, Accessible, Interoperable, and Reusable, aligned with FAIR machine-readable data criteria.
  • Educational Focus: Supports learning for researchers and students on navigating diverse data types, extracting insights programmatically, and applying automated approaches for curation, dissemination, and analysis.
  • Interactive Tutorials: Provides hands-on experience with digital data sources, tools, and workflows, enhancing understanding through executable code blocks and common cheminformatics functions.
  • Community Repository: Offers readily accessible online tutorials for users to engage with, exemplifying FAIR principles for data reuse.
  • Online Accessibility: Easily accessible through existing online infrastructure, facilitating widespread use and adoption.

 

How to use the Cookbook*

This cookbook provides a range of protocols developed by active community members. These recipes target different tasks across a range of possible use cases for working with machine-readable chemical data (i.e., FAIR data). The cookbook presents a collection of annotated code snippets and workflows for specific tasks in manipulating machine-readable chemical data and metadata. 

  • Jupyter Notebooks: Many of the recipes on this site take advantage of Jupyter Notebooks to run Python code in the browser for an interactive (and educational) feel for the user.
  • When is a recipe useful and for what? Info is available in the collapsable ‘header’ below the title of the recipe.
    Header: also includes bullets for skills and learning objectives 
  • Ideas to further characterize the applicability of recipes? Ideas are welcome 

*Check out the Cookbook demo 

Feedback  

This resource is build to assist practicing chemists and those who support them. The Cookbook is aimed to be a sustainable platform and reference! Read the Cookbook and have any question, idea, or comment, please share! 

📝 Questionnaire: bit.ly/CbookFeedback

🔗 Feedback through Github: bit.ly/CookGFeedback

 

Contribute to the Cookbook! 

If you regularly work with digital chemical data and have useful approaches that could be demonstrated through a Jupyter Notebook, please consider contributing. Best practices for using standards and tools are emphasized and instructions for how to contribute materials are provided.

Unlock Exclusive Benefits as a Contributor to the Cookbook:

  • Gain Recognition: Your contributions will be acknowledged on the Cookbook’s contributions page.
  • Boost Your Profile: Your ORCID will be integrated into the metadata of your contributions.
  • Secure Your Work Identity: Each contribution receives a unique ID through http://w3id.org, ensuring your work is properly attributed and easily accessible to others. 

 

Join our community of contributors today and enjoy these exclusive perks!

More information is available in Cookbook Wiki

Contact us: [email protected]

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Contributors 

The project brought together a group of researchers, chemistry librarians, informaticians and data scientists to develop this important resource for the chemistry community. Contributors are:

  • Stuart Chalk (Editor), University of North Florida
  • Simon Coles, University of Southampton
  • Jordi Cuadros, IQS Universitat Ramon Llull
  • Sonja Herres-Pawlis, RWTH Aachen University
  • John Jolliffe, Johannes Gutenberg University Mainz
  • Sunghwan Kim, National Center for Biotechnology Information, National Institutes of Health
  • Nicola Knight, University of Southampton
  • Ken Kroenlein, Citrine Informatics
  • Ye Li, Massachusetts Institute of Technology
  • Leah McEwen, Cornell University
  • Samuel Munday, University of Southampton
  • Vincent F. Scalfani, University of Alabama
  • Fatima Mustafa, The University of Texas, San Antonio

 

Acknowledgment and Funding: This resource was initially formulated as an output of the WorldFAIR D3.2 project (or IUPAC project 2022-028-1-024) for the WorldFAIR initiative. Check out the report on Zenodo https://bit.ly/CbookZenodo

‘Global cooperation on FAIR data policy and practice’ (WorldFAIR) has received funding from the European Union’s Horizon Europe project call HORIZON-WIDERA-2021-ERA-01-01, grant agreement 101058393.


Announcement published in the July 2024 issue of Chem Int

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