PAC Cheminformatics Special Issue
Abstract
Pure and Applied Chemistry Special Issue—Call for Papers: Cheminformatics: Data and Standards.
IUPAC has long helped advance cheminformatics and chemical data standards. Examples include the development of the InChI chemical identifier and the JCAMP-DX family of spectroscopic data formats. These formats continue to evolve based on current needs of the community, and new cheminformatics standards initiatives are launching within IUPAC and related organizations, which seek to address gaps in, for example, chemical file formats, chemical metadata standards, and machine-readable data sharing. Cheminformatics standards advance research and teaching, and also facilitate the implementation of chemical processes.
This special issue seeks to continue the conversation around cheminformatics standards development, with the aim to review current standards available, as well as discuss future needed standards. Clearly identifying our current successes and limitations in cheminformatics standards will serve to inform the community and help coordinate further standards development.
Example topics appropriate for this Cheminformatics: Data and Standards special issue may include:
Cheminformatics standards use-cases and workflows across disciplines.
Discussions around how cheminformatics standards advance research and teaching.
Perspectives related to current cheminformatics standards and future needs, for example interoperability and metadata considerations.
Cheminformatics datasets useful for teaching and/or validation.
Standardization needs related to infrastructure (e.g., repositories), cheminformatics toolkits, or data sharing.
Conference, symposia, or workshop based outcomes related to cheminformatics standardization.
If you are interested in contributing to this Special Issue, please send a provisional title, together with the name and email address of the submitting author to Vincent Scalfani vfscalfani@ua.edu.
Guest Editors:
Vincent Scalfani, University of Alabama
Jonathan Goodman, University of Cambridge
Ian Bruno, Cambridge Crystallographic Data Centre
Please see the Pure and Applied Chemistry Author Guidelines for specific manuscript preparation information at https://www.degruyter.com/journal/key/PAC/html. Note that typically articles in Pure and Applied Chemistry occupy 6-12 journal pages, however, we will also consider shorter discussions appropriate to the special issue. Manuscripts are due by September 30.
©2021 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/
Articles in the same Issue
- Masthead - Full issue pdf
- IUPAC2021
- IUPAC first Virtual World Chemistry Congress and General Assembly
- Features
- Strategies for Success as an Industrial Chemist
- Diversity in Science at the Global Women’s Breakfast Network
- FAIR and Open Data in Science: The Opportunity for IUPAC
- IUPAC Focus on Digital Health
- COMEST: Ethical Advice across Scientific and Geographic Borders
- Diffusion Research with Nanoporous Material
- IUPAC Wire
- Standard Atomic Weight of Lead Revised
- PAC Cheminformatics Special Issue
- IUPAC Periodic Table Challenge 2020: Top Schools Announced
- Winners of the 2021 IUPAC-Solvay International Award For Young Chemists
- Winners of the Inaugural 2021 IUPAC Analytical Chemistry Awards
- 2021 Nominees for Election of IUPAC Officers and Bureau Members
- Project Place
- Your Basic Polymer Sciences with the Subcommittee on Polymer Education: From Synthesis to Application!
- Systems Thinking in Chemistry for Sustainability
- Up for Discussion
- The Challenge to establish a definition
- The International Year of Basic Sciences for Sustainable Development 2022: We Need It More Than Ever
- Making an imPACt
- On good reporting practices for property measurements
- IUPAC Provisional Recommendations
- Bookworm
- The Period System, a history of shaping and sharing
- Conference Call
- IUPAC/CITAC Webinar “Metrology, quality assurance and chemometrics—Correlation of test results and mass balance influence on conformity assessment”
- International Polymer Characterization Conference—POLY-CHAR 2020 (Venice)
- Where 2B & Y
- Impact of Artificial Intelligence on the Future of Chemistry
Articles in the same Issue
- Masthead - Full issue pdf
- IUPAC2021
- IUPAC first Virtual World Chemistry Congress and General Assembly
- Features
- Strategies for Success as an Industrial Chemist
- Diversity in Science at the Global Women’s Breakfast Network
- FAIR and Open Data in Science: The Opportunity for IUPAC
- IUPAC Focus on Digital Health
- COMEST: Ethical Advice across Scientific and Geographic Borders
- Diffusion Research with Nanoporous Material
- IUPAC Wire
- Standard Atomic Weight of Lead Revised
- PAC Cheminformatics Special Issue
- IUPAC Periodic Table Challenge 2020: Top Schools Announced
- Winners of the 2021 IUPAC-Solvay International Award For Young Chemists
- Winners of the Inaugural 2021 IUPAC Analytical Chemistry Awards
- 2021 Nominees for Election of IUPAC Officers and Bureau Members
- Project Place
- Your Basic Polymer Sciences with the Subcommittee on Polymer Education: From Synthesis to Application!
- Systems Thinking in Chemistry for Sustainability
- Up for Discussion
- The Challenge to establish a definition
- The International Year of Basic Sciences for Sustainable Development 2022: We Need It More Than Ever
- Making an imPACt
- On good reporting practices for property measurements
- IUPAC Provisional Recommendations
- Bookworm
- The Period System, a history of shaping and sharing
- Conference Call
- IUPAC/CITAC Webinar “Metrology, quality assurance and chemometrics—Correlation of test results and mass balance influence on conformity assessment”
- International Polymer Characterization Conference—POLY-CHAR 2020 (Venice)
- Where 2B & Y
- Impact of Artificial Intelligence on the Future of Chemistry
