IUPAC FAIR Chemistry Cookbook

doi:10.1515/ci-2024-0310

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IUPAC FAIR Chemistry Cookbook

Published/Copyright: July 15, 2024

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From the journal Chemistry International Volume 46 Issue 3

Abstract

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.

Cookbook highlights

Practical Training Materials: Developed by active 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

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.

More information is available in Cookbook Wiki <https://bit.ly/CookbookWiki>

Contact: FAIRChemistry@iupac.org

https://iupac.org/iupac-fair-chemistry-cookbook/

Published Online: 2024-07-15

Published in Print: 2024-07-01

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

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