2024-03-28T11:14:08Z
https://zenodo.org/oai2d
oai:zenodo.org:7101348
2022-10-03T14:00:40Z
user-fairchemistry
user-cb5-labastro
user-vamdc
Dubernet, Marie-Lise
2022-09-21
<p>The presentation corresponds to a IUPAC WorldFair Chemistry Webinar. The presentation aims at presenting in 5mn the type of chemistry data that are used in astrophysics, how we annotate those data, how we manipulate those data, what are the challenges and the issues linked to FAIR implementation, and what could be the collaboration with IUPAC. The PDF are uploaded at DOI 10.5281/zenodo.7101252</p>
<p>IUPAC : https://iupac.org/worldfair-global-cooperation-on-fair-data-policy-and-practice/ and https://iupac.org/project/2022-012-1-024/</p>
<p>VAMDC: https://vamdc.org</p>
https://doi.org/10.5281/zenodo.7101348
oai:zenodo.org:7101348
Zenodo
https://zenodo.org/communities/vamdc
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/cb5-labastro
https://doi.org/10.5281/zenodo.7101347
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Chemistry in Astrophysics : Atoms and Molecules
info:eu-repo/semantics/other
oai:zenodo.org:7259980
2022-10-28T16:20:53Z
openaire
user-fairchemistry
user-eu
Vinueza , Nelson R.
2022-10-28
<p>This is a flash presentation highlighting working with colorants chemical data. It was presented at the “The <a href="http://iupac.org/">IUPAC</a> <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR</a> Chemistry Webinar <strong><a href="https://doi.org/10.5281/zenodo.7259728">“What is a chemical? – Applying Chemical Data to Industry Challenges”</a>. </strong>The event was held on October 13, 2022, 12-1:30 pm EDT. The recording of the full webinar is available <a href="http://https/www.youtube.com/watch?v=I3_ZZy0mR0Q&t=310s">here</a>.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7259980
oai:zenodo.org:7259980
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7259979
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
Colorants: Dyes, Pigments and Databases
info:eu-repo/semantics/lecture
oai:zenodo.org:7789101
2023-03-31T16:12:57Z
openaire
user-fairchemistry
user-eu
Chalk, Stuart
2023-03-31
<p>This presentation was presented by Stuart Chalk at the Research Data Alliance's 20th Plenary <a href="https://www.rd-alliance.org/rdas-20th-plenary-programme">(RDA P20)</a> hybrid meeting that took place 21-23 March 2023 in Gothenburg, Sweden and virtually. </p>
<p><strong>Overall presentations and sessions delivered and organized by the WorldFAIR Chemistry at the RDA P20</strong></p>
<table>
<tbody>
<tr>
<td>
<p>NO</p>
</td>
<td>
<p>Session Title</p>
</td>
<td>
<p>Talk Title</p>
</td>
<td>
<p>FAIR Chemistry Presenter</p>
</td>
<td>
<p>Slides DOI</p>
</td>
</tr>
<tr>
<td>
<p>1</p>
</td>
<td>
<p><a href="https://www.rd-alliance.org/plenaries/rda-20th-plenary-meeting-gothenburg-hybrid/describing-diverse-chemistry-datasets-across">Chemistry Research Data Interest Group (CRDIG) </a></p>
</td>
<td>
<p>Advancing FAIR with data standards for chemical description</p>
</td>
<td>
<p>Leah McEwen</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7789071">https://doi.org/10.5281/zenodo.7789071</a></p>
</td>
</tr>
<tr>
<td>
<p>2</p>
</td>
<td>
<p><a href="https://www.rd-alliance.org/data-representation-materials-and-chemicals-based-harmonised-domain-ontologies">Data representation in materials and chemicals based on harmonized domain ontologie</a>s</p>
</td>
<td>
<p>The IUPAC Gold Book: A Compendium of Chemical Terminology</p>
</td>
<td>
<p>Stuart Chalk</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7789101">https://doi.org/10.5281/zenodo.7789101</a></p>
</td>
</tr>
<tr>
<td>
<p>3</p>
</td>
<td>
<p><a href="https://www.rd-alliance.org/way-fair-data-collection-citation">The Way to FAIR: from data collection to citation</a></p>
</td>
<td>
<p>Chemical Analysis Use Case</p>
</td>
<td>
<p>Stuart Chalk</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7789085">https://doi.org/10.5281/zenodo.7789085</a></p>
</td>
</tr>
<tr>
<td>
<p>4</p>
</td>
<td>
<p><a href="https://www.rd-alliance.org/groups/interoperable-descriptions-observable-property-terminology-wg-i-adopt-wg">Interoperable Descriptions of Observable Property Terminology WG (I-ADOPT WG)</a></p>
</td>
<td>
<p>iAdopt in SciData</p>
</td>
<td>
<p>Stuart Chalk</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7789111">https://doi.org/10.5281/zenodo.7789111</a></p>
</td>
</tr>
<tr>
<td>
<p>5</p>
</td>
<td>
<p><a href="https://www.eventbrite.com/e/the-worldfair-projects-cross-domain-interoperability-framework-tickets-484367956597">The Cross-Domain Interoperability Framework (CDIF) Workshop</a></p>
</td>
<td>
<p>NA</p>
</td>
<td>
<p>NA</p>
</td>
<td>
<p>NA</p>
</td>
</tr>
<tr>
<td>
<p>6</p>
</td>
<td>
<p><a href="https://www.rd-alliance.org/plenaries/rda-20th-plenary-meeting-gothenburg-hybrid/describing-diverse-chemistry-datasets-across">Chemistry Research Data Interest Group (CRDIG) Session</a></p>
</td>
<td>
<p>Organized by Ian Bruno</p>
</td>
<td>
<p>Leah McEwen and Ian Bruno</p>
</td>
<td>
<p>TBA</p>
</td>
</tr>
</tbody>
</table>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7789101
oai:zenodo.org:7789101
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7789100
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
The IUPAC Gold Book: A Compendium of Chemical Terminology
info:eu-repo/semantics/lecture
oai:zenodo.org:7259334
2022-10-28T16:06:56Z
openaire
user-fairchemistry
user-eu
Weber, Lutz
2022-10-27
<p>This is a flash presentation highlighting working with machine learning and artificial intelligence scope of chemical data. It was presented at the “The <a href="http://iupac.org">IUPAC</a> <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR</a> Chemistry Webinar <strong><a href="https://doi.org/10.5281/zenodo.7259728">“What is a chemical? – Applying Chemical Data to Industry Challenges”</a>. </strong>The event was held on October 13, 2022, 12-1:30 pm EDT. The recording of the full webinar is available <strong><a href="https://www.youtube.com/watch?v=I3_ZZy0mR0Q&t=310s">here</a></strong>.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7259334
oai:zenodo.org:7259334
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7259333
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
Using Large Scale Data & Chemical Ontologies to Predict Any Molecular Property
info:eu-repo/semantics/lecture
oai:zenodo.org:7255001
2022-10-28T04:17:20Z
openaire
user-fairchemistry
user-eu
Walsh, Dylan
2022-10-26
<p>This is a flash presentation highlighting working with polymer science data. It was presented at the “The IUPAC <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR</a> Chemistry Webinar <strong><a href="https://doi.org/10.5281/zenodo.7259102">“What is a chemical? - Handling Chemical Data Across Disciplines”</a>. </strong>The event was held on September 22, 2022, 12-1:30 pm EDT. The recording of the full webinar is available <strong><a href="https://www.youtube.com/watch?v=I9m-xkrWNPE">here</a></strong>.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7255001
oai:zenodo.org:7255001
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7255000
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
Community Resource for Innovation in Polymer Technology - Mission: Open-Source Polymer Data Ecosystem
info:eu-repo/semantics/lecture
oai:zenodo.org:8368220
2023-09-25T02:11:17Z
openaire
user-fairchemistry
user-worldfair-project
McEwen, Leah
2023-09-13
<p>Slides from the WorldFAIR Outputs Webinar on 13 September 2023, presented by WP03 leader Leah McEwen (this presentation), and Iseult Lynch (WorldFAIR WP04). </p>
<p>This webinar presented the following deliverables completed by WP03 and WP04 respectively:<br>
– Digital recommendations for Chemistry FAIR data policy and practice (D3.1)<br>
– Nanomaterials domain-specific FAIRification mapping (D4.1).</p>
<p>The associated recording is available at https://youtu.be/0A6cg4E4pNI?feature=shared.</p>
<p> </p>
<p>Visit WorldFAIR online at http://worldfair-project.eu.</p>
<p>WorldFAIR is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393. </p>
https://doi.org/10.5281/zenodo.8368220
oai:zenodo.org:8368220
eng
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/worldfair-project
https://doi.org/10.5281/zenodo.8368219
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Data interoperability
Chemistry data
IUPAC
WorldFAIR
WorldFAIR Chemistry: Aligning IUPAC Standards with FAIR Data Practices
info:eu-repo/semantics/lecture
oai:zenodo.org:7789111
2023-03-31T16:14:04Z
openaire
user-fairchemistry
user-eu
Chalk, Stuart
2023-03-31
<p>This presentation was presented by Stuart Chalk at the Research Data Alliance's 20th Plenary <a href="https://www.rd-alliance.org/rdas-20th-plenary-programme">(RDA P20)</a> hybrid meeting that took place 21-23 March 2023 in Gothenburg, Sweden and virtually. </p>
<p><strong>Overall presentations and sessions delivered and organized by the WorldFAIR Chemistry at the RDA P20</strong></p>
<table>
<tbody>
<tr>
<td>
<p>NO</p>
</td>
<td>
<p>Session Title</p>
</td>
<td>
<p>Talk Title</p>
</td>
<td>
<p>FAIR Chemistry Presenter</p>
</td>
<td>
<p>Slides DOI</p>
</td>
</tr>
<tr>
<td>
<p>1</p>
</td>
<td>
<p><a href="https://www.rd-alliance.org/plenaries/rda-20th-plenary-meeting-gothenburg-hybrid/describing-diverse-chemistry-datasets-across">Chemistry Research Data Interest Group (CRDIG) </a></p>
</td>
<td>
<p>Advancing FAIR with data standards for chemical description</p>
</td>
<td>
<p>Leah McEwen</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7789071">https://doi.org/10.5281/zenodo.7789071</a></p>
</td>
</tr>
<tr>
<td>
<p>2</p>
</td>
<td>
<p><a href="https://www.rd-alliance.org/data-representation-materials-and-chemicals-based-harmonised-domain-ontologies">Data representation in materials and chemicals based on harmonized domain ontologie</a>s</p>
</td>
<td>
<p>The IUPAC Gold Book: A Compendium of Chemical Terminology</p>
</td>
<td>
<p>Stuart Chalk</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7789101">https://doi.org/10.5281/zenodo.7789101</a></p>
</td>
</tr>
<tr>
<td>
<p>3</p>
</td>
<td>
<p><a href="https://www.rd-alliance.org/way-fair-data-collection-citation">The Way to FAIR: from data collection to citation</a></p>
</td>
<td>
<p>Chemical Analysis Use Case</p>
</td>
<td>
<p>Stuart Chalk</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7789085">https://doi.org/10.5281/zenodo.7789085</a></p>
</td>
</tr>
<tr>
<td>
<p>4</p>
</td>
<td>
<p><a href="https://www.rd-alliance.org/groups/interoperable-descriptions-observable-property-terminology-wg-i-adopt-wg">Interoperable Descriptions of Observable Property Terminology WG (I-ADOPT WG)</a></p>
</td>
<td>
<p>iAdopt in SciData</p>
</td>
<td>
<p>Stuart Chalk</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7789111">https://doi.org/10.5281/zenodo.7789111</a></p>
</td>
</tr>
<tr>
<td>
<p>5</p>
</td>
<td>
<p><a href="https://www.eventbrite.com/e/the-worldfair-projects-cross-domain-interoperability-framework-tickets-484367956597">The Cross-Domain Interoperability Framework (CDIF) Workshop</a></p>
</td>
<td>
<p>NA</p>
</td>
<td>
<p>NA</p>
</td>
<td>
<p>NA</p>
</td>
</tr>
<tr>
<td>
<p>6</p>
</td>
<td>
<p><a href="https://www.rd-alliance.org/plenaries/rda-20th-plenary-meeting-gothenburg-hybrid/describing-diverse-chemistry-datasets-across">Chemistry Research Data Interest Group (CRDIG) Session</a></p>
</td>
<td>
<p>Organized by Ian Bruno</p>
</td>
<td>
<p>Leah McEwen and Ian Bruno</p>
</td>
<td>
<p>TBA</p>
</td>
</tr>
</tbody>
</table>
<p><br>
*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7789111
oai:zenodo.org:7789111
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7789110
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Talk, FAIR, Cheminformatics, Chemical Data, RDA
iAdopt in SciData
info:eu-repo/semantics/lecture
oai:zenodo.org:7255025
2022-10-28T16:03:38Z
openaire
user-fairchemistry
user-eu
Wyborn, Lesley
Prent, Alexander
Lehnert, Kerstin
Klöcking, Marthe
Elger, Kirsten
ter Maat, Geertje
Hezel, Dominik
Profeta, Lucy
2022-10-26
<p>This is a flash presentation highlighting working with Geoscience data. It was presented at the “The IUPAC <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR</a> Chemistry Webinar <strong><a href="https://doi.org/10.5281/zenodo.7259102">“What is a chemical? - Handling Chemical Data Across Disciplines”</a>. </strong>The event was held on September 22, 2022, 12-1:30 pm EDT. The recording of the full webinar is available <strong><a href="https://www.youtube.com/watch?v=I9m-xkrWNPE">here</a></strong></p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7255025
oai:zenodo.org:7255025
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7255024
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
What is a (Geo)Chemical Analysis: A High Level View
info:eu-repo/semantics/lecture
oai:zenodo.org:8296925
2023-08-30T16:57:48Z
user-fairchemistry
user-worldfair-project
user-eu
McEwen, Leah
Mustafa, Fatima
2023-08-29
<p>WorldFAIR Milestone 9 from WP03 specifies the workshops, symposia and meetings organised to date, and their publicly available results. Future confirmed events are also described.</p>
<p>Visit WorldFAIR online at http://worldfair-project.eu.</p>
<p>WorldFAIR is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393. </p>
https://doi.org/10.5281/zenodo.8296925
oai:zenodo.org:8296925
eng
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://zenodo.org/communities/worldfair-project
https://doi.org/10.5281/zenodo.8296924
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
FAIR data
Chemistry data
WorldFAIR
events
outreach
webinar
workshop
symposia
WorldFAIR (MS9) WorldFAIR Chemistry Workshops and Public Materials
info:eu-repo/semantics/report
oai:zenodo.org:7689655
2023-03-02T03:15:44Z
openaire
user-fairchemistry
user-eu
WorldFAIR Chemistry
2023-03-01
<p>This is the Poll Result Report of the <a href="https://doi.org/10.5281/zenodo.7259727">third webinar </a>of the “What is a Chemical webinar series 2022/2023”. The webinar was organized by the IUPAC <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR</a> Chemistry project on December 08, 2022. In this webinar, guest speakers were hosted to deliver flash presentation. The talks covered various digital chemical depictions. They were followed by a panel discussion. </p>
https://doi.org/10.5281/zenodo.7689655
oai:zenodo.org:7689655
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7689654
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
FAIRChemistry _ Webinar 03_"What is a chemical? User Perspectives on Digital Machine-Readable Depictions"-Poll Results
info:eu-repo/semantics/lecture
oai:zenodo.org:7259464
2022-10-28T16:13:10Z
openaire
user-fairchemistry
user-eu
Lynch, Nick
2022-10-27
<p>This is a flash presentation highlighting working with life sciences chemical data. It was presented at the “The <a href="http://iupac.org">IUPAC</a> <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR</a> Chemistry Webinar <strong><a href="https://doi.org/10.5281/zenodo.7259728">“What is a chemical? – Applying Chemical Data to Industry Challenges”</a>. </strong>The event was held on October 13, 2022, 12-1:30 pm EDT. The recording of the full webinar is available <strong><a href="http://https://www.youtube.com/watch?v=I3_ZZy0mR0Q&t=310s">here</a></strong>.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7259464
oai:zenodo.org:7259464
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7259463
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
FAIR Data in Life Sciences – Chemistry Focus
info:eu-repo/semantics/lecture
oai:zenodo.org:7803914
2023-04-06T02:26:43Z
openaire
user-fairchemistry
user-eu
Scalfani, Vincent
McEwen, Leah
Bolton, Evan
2023-04-06
<p>This is a presentation of a 90 min discussion session. It was presented at the workshop titled “Advancing FAIR Chemistry: Developing New Services for Sharing Chemical Data” organized by the <a href="https://iupac.org/project/2022-012-1-024/">WorldFAIR Chemistry</a>. The event took place during the ACS spring meeting in Indianapolis, US, on March 27, 2023. The Github direct link is <a href="https://gist.github.com/vfscalfani/1eb4c2b32e3b8730933bf77643bca0a1">here</a>.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7803914
oai:zenodo.org:7803914
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7803913
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Doc-a-thon: Chemical representation best practices for humans and machines
info:eu-repo/semantics/lecture
oai:zenodo.org:7435185
2022-12-14T14:26:34Z
openaire
user-fairchemistry
user-eu
WorldFAIR Chemistry
2022-12-13
<p>This is the third webinar of the “What is a Chemical webinar series 2022” organized by the IUPAC <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR</a> Chemistry project on December 08, 2022. In this webinar, guest speakers were hosted to deliver flash presentation. The talks covered various digital chemical depictions. They were followed by a panel discussion.</p>
https://doi.org/10.5281/zenodo.7435185
oai:zenodo.org:7435185
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7435184
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
FAIRChemistry_ Webinar 03 _"Webinar "What is a chemical? User Perspectives on Digital Machine-Readable Depictions"-Flyer
info:eu-repo/semantics/conferencePoster
oai:zenodo.org:10289786
2023-12-14T09:49:05Z
user-fairchemistry
user-worldfair-project
user-eu
Mustafa, Fatima
Molloy, Laura
Thiessen, Paul
Bolton, Evan
Williams, Antony
McEwen, Leah Rae
2023-12-08
<p>The International Union of Pure and Applied Chemistry (IUPAC) has initiated a community project through the WorldFAIR initiative to define a common protocol for programmatic exchange of chemical representations. Representing chemical substances in the form of distinct chemical structures is fundamental to communicating chemical information. Validation of chemical structure description is an essential requirement for the re-usability of FAIR chemical data. The outcome of this work includes a specification that articulates a shared data model for chemical information exchange through an API that can be implemented by any system that manages chemical structure records. This deliverable outlines a conceptual framework and provides a demo prototype to engage community input and adoption.</p>
<p>This deliverable aims to describe criteria for web-based services that participating organisations can implement based on their existing and/or preferred technologies (e.g., toolkits, programming languages). The services are intended to confirm chemical identity and provide real time feedback on the machine-readability of chemical data and metadata representations based on IUPAC standard rule sets and community best practices. The goal is to support a range of stakeholders engaging in chemical data exchange online, including providers of chemical databases, curators of chemical repositories, chemistry application developers, chemical toolkit developers, and researchers sharing, searching and analysing chemical information programmatically. The initial specification focuses on resolving chemical entities and validating chemical structure representations. </p>
<p>The overarching goal of the WorldFAIR Chemistry Work Package (WP03) is to support the use of chemical data standards in research and curation workflows, between and across disciplines. This will enable downstream data reuse through provision of practical direction and resources. Other deliverables developed under the WorldFAIR Chemistry (WP03) case study further demonstrate and facilitate the use of chemistry data standards, including a framework that can be used by policymakers and developers of services and tools to support FAIR reporting of chemical data (D3.1 Digital guidance), and a digital 'cookbook' of interactive recipes demonstrating how to handle digital chemical data (D3.2 Training package). </p>
<p>WP03 activities are coordinated through IUPAC, the world authority on chemical nomenclature and terminology that constitute a common global language for communicating chemistry. In the context of the formal IUPAC process for reviewing and adopting consensus standards in chemistry, this work should be regarded as provisional guidance. Complete review and adoption of standards through IUPAC to reach the status of "Recommendation," which has a specific meaning in the IUPAC lexicon, will occur after WP03 is complete.</p>
<p>This work was supported (in part) by the U.S. National Center for Biotechnology Information of the National Library of Medicine (NLM), U.S. National Institutes of Health.</p>
<p>This manuscript has been reviewed by the Center for Computational Toxicology and Exposure, United States Environmental Protection Agency and approved for publication. Approval does not signify that the contents necessarily reflect the views and policies of the Agency nor does mention of trade names or commercial products constitute endorsement or recommendation for use. The authors declare no conflict of interest.</p>
<p> </p>
<p>Visit WorldFAIR online at http://worldfair-project.eu.</p>
<p>WorldFAIR is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393. </p>
<p> </p>
<p> </p>
https://doi.org/10.5281/zenodo.10289786
oai:zenodo.org:10289786
eng
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://zenodo.org/communities/worldfair-project
https://doi.org/10.5281/zenodo.10289785
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
chemistry
WorldFAIR
data interoperability
IUPAC
WorldFAIR (D3.3) Utility services for Chemistry Standards
info:eu-repo/semantics/report
oai:zenodo.org:7435251
2022-12-14T14:26:32Z
openaire
user-fairchemistry
Rogers, Michelle
2022-12-13
<p>This is a flash presentation highlighting working with <strong>Systematic Nomenclature</strong>. It was presented at the “The <a href="http://iupac.org/">IUPAC</a> <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR</a> Chemistry Webinar <strong>“What is a chemical? – User Perspectives on Digital Machine-Readable Depictions”. </strong>The event was held on Dec 08, 2022, 11-12:30 pm EST. The recording of the full webinar will be available soon.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7435251
oai:zenodo.org:7435251
Zenodo
https://zenodo.org/communities/fairchemistry
https://doi.org/10.5281/zenodo.7435250
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
Systematic Nomenclature
info:eu-repo/semantics/lecture
oai:zenodo.org:7096404
2022-09-29T02:50:47Z
openaire
user-fairchemistry
user-lcsb-eci
user-zeropm-h2020
user-eu
Schymanski, Emma
2022-09-22
<p>IUPAC <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR</a> Chemistry Webinar <strong>“What is a chemical?”</strong> focusing on how chemical data are used across disciplines.</p>
<p><strong>September 22, 2022, 12-1:30 pm EDT</strong> </p>
<p>Flash talk slides (available here) followed by panel discussion.</p>
<p>Registration: <a href="https://bit.ly/FAIRW1">https://bit.ly/FAIRW1</a></p>
https://doi.org/10.5281/zenodo.7096404
oai:zenodo.org:7096404
eng
Zenodo
https://zenodo.org/communities/zeropm-h2020
https://zenodo.org/communities/lcsb-eci
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7096403
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
FAIR
chemistry
environmental science
IUPAC WorldFAIR Chemistry Virtual Webinar Series: What is a Chemical - Environmental Sciences
info:eu-repo/semantics/lecture
oai:zenodo.org:7901588
2023-05-06T14:26:40Z
openaire
user-fairchemistry
user-eu
McEwen, Leah
2023-05-05
<p>This presentation was delivered at the PARC FAIR Data and Tools webinar series (https://doi.org/10.5281/zenodo.6504273).</p>
<p>The European Partnership for the Assessment of Risks from Chemicals (PARC) is an EU-wide research and innovation partnership program. This webinar series focused on the FAIR data and FAIR tools / models / software. The presentation was presented at the last webinar titled “Example FIPs – WorldFAIR project: Chemistry & Nanomaterials” which was held in conjunction with the nanomaterial case on April 20th, 2023.</p>
<p> </p>
https://doi.org/10.5281/zenodo.7901588
oai:zenodo.org:7901588
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7901587
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
WorldFAIR Chemistry: FAIR-enabling resources
info:eu-repo/semantics/lecture
oai:zenodo.org:7789071
2023-03-31T16:07:20Z
openaire
user-fairchemistry
user-eu
McEwen, Leah
2023-03-31
<p>This presentation was presented by Leah McEwen at the Research Data Alliance's 20th Plenary <a href="https://www.rd-alliance.org/rdas-20th-plenary-programme">(RDA P20)</a> hybrid meeting that took place 21-23 March 2023 in Gothenburg, Sweden and virtually. </p>
<table>
<caption><strong>Overall presentations and sessions delivered and organized by the WorldFAIR Chemistry at the RDA P20</strong></caption>
<tbody>
<tr>
<td>NO</td>
<td>Session Title</td>
<td>Talk Title</td>
<td>FAIR Chemistry Presenter</td>
<td>Slides DOI</td>
</tr>
<tr>
<td>1</td>
<td><a href="https://www.rd-alliance.org/plenaries/rda-20th-plenary-meeting-gothenburg-hybrid/describing-diverse-chemistry-datasets-across">Chemistry Research Data Interest Group (CRDIG) </a></td>
<td>Advancing FAIR with data standards for chemical description</td>
<td>Leah McEwen</td>
<td><a href="https://doi.org/10.5281/zenodo.7789071">https://doi.org/10.5281/zenodo.7789071</a></td>
</tr>
<tr>
<td>2</td>
<td><a href="https://www.rd-alliance.org/data-representation-materials-and-chemicals-based-harmonised-domain-ontologies">Data representation in materials and chemicals based on harmonized domain ontologie</a>s</td>
<td>The IUPAC Gold Book: A Compendium of Chemical Terminology</td>
<td>Stuart Chalk</td>
<td><a href="https://doi.org/10.5281/zenodo.7789101">https://doi.org/10.5281/zenodo.7789101</a></td>
</tr>
<tr>
<td>3</td>
<td><a href="https://www.rd-alliance.org/way-fair-data-collection-citation">The Way to FAIR: from data collection to citation</a></td>
<td>Chemical Analysis Use Case</td>
<td>Stuart Chalk</td>
<td><a href="https://doi.org/10.5281/zenodo.7789085">https://doi.org/10.5281/zenodo.7789085</a></td>
</tr>
<tr>
<td>4</td>
<td><a href="https://www.rd-alliance.org/groups/interoperable-descriptions-observable-property-terminology-wg-i-adopt-wg">Interoperable Descriptions of Observable Property Terminology WG (I-ADOPT WG)</a></td>
<td>iAdopt in SciData</td>
<td>Stuart Chalk</td>
<td><a href="https://doi.org/10.5281/zenodo.7789111">https://doi.org/10.5281/zenodo.7789111</a></td>
</tr>
<tr>
<td>5</td>
<td><a href="https://www.eventbrite.com/e/the-worldfair-projects-cross-domain-interoperability-framework-tickets-484367956597">The Cross-Domain Interoperability Framework (CDIF) Workshop</a></td>
<td>NA</td>
<td>NA</td>
<td>NA</td>
</tr>
<tr>
<td>6</td>
<td><a href="https://www.rd-alliance.org/plenaries/rda-20th-plenary-meeting-gothenburg-hybrid/describing-diverse-chemistry-datasets-across">Chemistry Research Data Interest Group (CRDIG) Session</a></td>
<td>Organized by Ian Bruno</td>
<td>Leah McEwen and Ian Bruno</td>
<td>TBA<br>
</td>
</tr>
</tbody>
</table>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7789071
oai:zenodo.org:7789071
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7789070
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Talk, FAIR, Cheminformatics, Chemical Data, RDA
Advancing FAIR with data standards for chemical description
info:eu-repo/semantics/lecture
oai:zenodo.org:7992804
2023-09-25T02:35:21Z
openaire
user-fairchemistry
user-eu
Bruno, Ian
McEwen, Leah
Mustafa, Fatima
2023-05-31
<p><strong>Description:</strong></p>
<p>Fast forward not so far into the future where electronic laboratory notebooks are used widely and research data are published with your work; where artificial intelligence and machine learning applications like chatGPT can suck up that data into new discoveries. </p>
<p>We had a conversation among experts in the chemical data management field with chemists and chemical data users about:</p>
<ul>
<li>
<p>Managing and sharing research data in the cloud (or "as digital data") </p>
</li>
<li>
<p>Standards, identifiers, metadata in a FAIR world</p>
</li>
<li>
<p>Emerging resources to help manage/clean/prep/check your data</p>
</li>
</ul>
<p>* This webinar was held on May 31st, 2023, 12 pm EST by <a href="https://chemvoices.org/">ChemVoices</a>. ChemVoices is a platform created as a partnership between the <a href="https://iupac.org/">IUPAC</a> and the <a href="https://www.iycnglobal.com/">IYCN</a> to discuss early career chemists issues which became recently a platform for IUPAC communication in general. Special thanks to Dr. Lori Ferrins for facilitating this event!</p>
<p><strong>Speakers:</strong></p>
<p>1. <strong>Ian Bruno</strong>, CCDC, UK</p>
<p>IUPAC Committee on Publications and Cheminformatics Data Standards, WorldFAIR Chemistry project </p>
<p>2.<strong> Leah McEwen</strong>, Cornell University Library, USA</p>
<p>IUPAC Committee on Publications and Cheminformatics Data Standards, WorldFAIR Chemistry project </p>
<p><strong>Moderator: </strong></p>
<p>Fatima Mustafa, IUPAC & TAMUSA, USA.</p>
<p>IUPAC WorldFAIR Chemistry project </p>
<p><strong>Recording: </strong></p>
<p>View the recording anytime<a href="https://www.youtube.com/watch?v=_Jd2kGQv_ak&feature=youtu.be"> here</a>.</p>
<p><strong>Slides: </strong></p>
<p>You may access the slides below.</p>
<p><strong>Other mentioned resources: </strong></p>
<ul>
<li>
<p>InChI Videos are <a href="https://www.inchi-trust.org/inchi-videos/">here. </a></p>
</li>
<li>
<p>Watch the CookBook demo <a href="https://youtu.be/i37grSzWeAI">here </a>and check out the website <a href="https://iupac.github.io/WFChemCookbook/intro.html">here</a>. Feedback is welcomed via the <a href="https://forms.gle/mnPiXpnWwf7928wi9">Questionnaire</a> or the <a href="https://github.com/IUPAC/WFChemCookbook/issues/new/choose">Feedback & Suggestions</a>. </p>
</li>
<li>
<p>Access the Structure Validator demo <a href="https://youtu.be/8VROdQPCI_U">here</a> and try it <a href="https://iupac.github.io/WFChemProtocols/intro.html">here</a>. Feedback is welcomed via the <a href="https://docs.google.com/forms/d/e/1FAIpQLScub8Joj8CzvXJXDA5-OA1ix7h9p09MjUDFhmvIZtafzG0rCQ/viewform">Questionnaire</a> or the <a href="https://github.com/IUPAC/WFChemProtocols/discussions">Feedback & suggestions</a>.</p>
</li>
</ul>
<p><strong>Engagement and feedback report: </strong></p>
<p>You may access the slides below.</p>
<p> </p>
https://doi.org/10.5281/zenodo.7992804
oai:zenodo.org:7992804
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7992803
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data, IUPAC, Digital
Webinar: What is digital IUPAC? Tools for an increasingly digital research culture
info:eu-repo/semantics/lecture
oai:zenodo.org:7803789
2023-04-06T02:26:43Z
openaire
user-fairchemistry
user-eu
Fatima Mustafa
2023-04-05
<p>This is the agenda of the WorldFAIR Chemistry hybrid workshop titled “Advancing FAIR Chemistry: Developing New Services for Sharing Chemical Data” that was held on March 27<sup>th</sup>, 2023, at the ACS spring meeting, Indianapolis, US.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7803789
oai:zenodo.org:7803789
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7803788
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Advancing FAIR Chemistry: Developing New Services for Sharing Chemical Data_Agenda
info:eu-repo/semantics/conferencePoster
oai:zenodo.org:7803871
2023-04-06T02:26:40Z
openaire
user-fairchemistry
user-eu
Bolton, Evan
2023-04-05
<p>This is an overview of the <a href="https://iupac.org/project/2022-012-1-024/">WorldFAIR Chemistry</a> sub-project “<a href="https://iupac.org/project/2022-029-1-024/">Protocol Services</a>”. It was presented at the workshop titled “Advancing FAIR Chemistry: Developing New Services for Sharing Chemical Data”. The event took place during the ACS spring meeting in Indianapolis, US, on March 27, 2023.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7803871
oai:zenodo.org:7803871
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7803870
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Standardized programmatic access to chemical information (Protocol Services)
info:eu-repo/semantics/lecture
oai:zenodo.org:7803795
2023-04-06T02:26:43Z
openaire
user-fairchemistry
user-eu
Mustafa, Fatima
McEwen, Leah
2023-04-05
<p>This is an overview of the WorldFAIR Chemistry project presented at the workshop titled “Advancing FAIR Chemistry: Developing New Services for Sharing Chemical Data”. The workshop was held on March 27<sup>th</sup>, 2023, at the ACS spring meeting, Indianapolis, US.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7803795
oai:zenodo.org:7803795
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7803794
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Advancing FAIR Chemistry: Developing New Services for Sharing Chemical Data_Program
info:eu-repo/semantics/lecture
oai:zenodo.org:7683072
2023-03-01T02:26:57Z
openaire
user-fairchemistry
user-eu
Malik, Adnan
2023-02-27
<p>This is a flash presentation highlighting working with ChEBI: Chemical Entities of Biological Interest. It was presented at the “The <a href="http://iupac.org/">IUPAC</a> <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR</a> Chemistry Webinar “What is a chemical? – Innovations in Chemical Descriptions ”. The event was held on Feb 17, 2023, 11-12:30 pm EST. The recording of the full webinar is <a href="https://www.youtube.com/watch?v=wsURb99NV_0&list=PLNX2RnWLBzAU-DWHX6PUnKLsmr29mn59Q&index=4">HERE</a>.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7683072
oai:zenodo.org:7683072
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7683071
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
ChEBI: Chemical Entities of Biological Interest
info:eu-repo/semantics/lecture
oai:zenodo.org:7101253
2022-10-03T14:00:46Z
openaire
user-fairchemistry
user-cb5-labastro
user-vamdc
Dubernet, Marie-Lise
2022-09-21
<p>The presentation corresponds to a IUPAC WorldFair Chemistry Webinar. The presentation aims at presenting in 5mn the type of chemistry data that are used in astrophysics, how we annotate those data, how we manipulate those data, what are the challenges and the issues linked to FAIR implementation, and what could be the collaboration with IUPAC. The video is at DOI <a href="https://doi.org/10.5281/zenodo.7101347">10.5281/zenodo.7101347</a>.</p>
<p>IUPAC : https://iupac.org/worldfair-global-cooperation-on-fair-data-policy-and-practice/ and https://iupac.org/project/2022-012-1-024/</p>
<p>VAMDC: https://vamdc.org</p>
https://doi.org/10.5281/zenodo.7101253
oai:zenodo.org:7101253
Zenodo
https://zenodo.org/communities/vamdc
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/cb5-labastro
https://doi.org/10.5281/zenodo.7101252
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Chemistry in astrophysics : Atoms and Molecules
info:eu-repo/semantics/lecture
oai:zenodo.org:7259102
2023-02-28T06:24:24Z
openaire
user-fairchemistry
user-eu
Chalk, Stuart
Bruno, Ian
McEwen, Leah
Mustafa, Fatima
2022-10-27
<p>This is the first webinar of the “What is a Chemical webinar series 2022” organized by the IUPAC <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR</a> Chemistry project on September 22, 2022. This series is composed of three webinars in total. In this webinar, guest speakers were hosted to deliver flash presentation. The talks covered various disciplines where chemical data is handled. They were followed by a panel discussion. The agenda is <strong>attached</strong>.</p>
<p><strong>Moderator: </strong></p>
<ul>
<li><strong>Ian Bruno, </strong>IUPAC CPCDS and CCDC</li>
</ul>
<p><strong>Speakers and Presentations:</strong></p>
<table>
<tbody>
<tr>
<td>
<p>Emma Schymanski</p>
</td>
<td>
<p>LCSB and University of Luxembourg</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7096404">Environmental Sciences</a></p>
</td>
</tr>
<tr>
<td>
<p>Iseult Lynch</p>
</td>
<td>
<p>University of Birmingham, UK</p>
</td>
<td>
<p>Nanomaterials: Chemicals and Particles</p>
</td>
</tr>
<tr>
<td>
<p>Lesley Wyborn</p>
</td>
<td>
<p>1. Australian National University, Acton, Australia; 2. AuScope Ltd, Melbourne, Australia</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7255025">What is a (Geo)Chemical Analysis: A High Level View</a></p>
</td>
</tr>
<tr>
<td>
<p>Kerstin Lehnert</p>
</td>
<td>
<p>Lamont-Doherty Earth Observatory of Columbia University, NY, US</p>
</td>
<td>
<p>Chemicals in Astromaterials</p>
</td>
</tr>
<tr>
<td>
<p>Marie-Lise Dubernet</p>
</td>
<td>
<p>OBSERVATORY OF PARIS LERMA, France</p>
</td>
<td>
<p>Chemistry in astrophysics : Atoms and Molecules (<a href="https://doi.org/10.5281/zenodo.7101252">Slides</a> and <a href="https://doi.org/10.5281/zenodo.7101347">Video</a>)</p>
</td>
</tr>
<tr>
<td>
<p>Ken Kroenlein</p>
</td>
<td>
<p>Citrine Informatics</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7255015">Chemical Identification in Materials Informatics</a></p>
</td>
</tr>
<tr>
<td>
<p>Dylan Walsh</p>
</td>
<td>
<p>Massachusetts Institute of Technology, MA, US</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7255001">Community Resource for Innovation in Polymer Technology - Mission: Open-Source Polymer Data Ecosystem</a></p>
</td>
</tr>
</tbody>
</table>
<p><strong>Flyer:</strong></p>
<p>Available <a href="https://doi.org/10.5281/zenodo.7114395">here </a></p>
<p><strong>Recording:</strong></p>
<p>The recording of the full webinar is <a href="https://www.youtube.com/watch?v=I9m-xkrWNPE">available</a> at the IUPAC YouTube Channel</p>
<p><strong>Description: </strong></p>
<p>Chemical substances touch on all areas of laboratory science and chemistry underlies many critical worldwide issues, including climate, health, food availability and sustainable development. Increased reporting of machine-readable chemical data will support active research in chemistry and related sciences worldwide and will be essential to the development of the interdisciplinary science critical to address the UN Sustainable Development Goals and UNESCO’s priorities around Open Science. IUPAC is the world authority on chemical nomenclature, terminology, and standardized methods of measurement, and is engaging in a concerted effort through collaboration with the broader chemistry and data science communities to translate a range of assets and activities into the digital domain. IUPAC is leading the chemistry WorldFAIR project-WP3, an EU funded program, aiming to align standards development and implementation with the FAIR data principles. This will facilitate development of guidelines, tools and validation services that support scientists to share and store chemical data in a FAIR manner and support the ability to compile and interpret data across scientific disciplines this webinar series, we aim to:</p>
<p>1. Understand the chemical substances notations within multi-disciplines (geochemistry, nanochemistry, atmospheric chemistry, environmental chemistry, oceanography, crystallography, etc.).</p>
<p>2. Explore the data bases that are used in these applied areas, and to understand the current ways of communication and accessing data by other groups.</p>
<p>3. Investigate the various digital and machine-readable depiction ways or notations of chemical substances, reactions, and datasets.</p>
<p>Overall, the webinar series will highlight the status of working with chemical notations, development of digital tools to transform chemical notations into digital entities and ways to implement FAIR data principles across the chemical enterprise.</p>
<p><strong>Take out Points and Notes:</strong></p>
<p>Find the shared notes <strong>attached</strong></p>
<p> </p>
<p><strong>Polls and Feedback:</strong></p>
<p>Find the poll results <strong>attached</strong></p>
<p> </p>
<p><strong>Other Webinars in the Series:</strong></p>
<p>Webinar 02: <a href="https://doi.org/10.5281/zenodo.7259728">“What is a chemical? Applying Chemical Data to Industrial Challenges”</a><br>
Webinar 03: <a href="https://doi.org/10.5281/zenodo.7435258">“What is a chemical? User’ Perspectives on Digital Machine Readable Depictions"</a><br>
Webinar 04: <a href="https://doi.org/10.5281/zenodo.7683138">“What is a chemical? Innovations in Chemical Descriptions"</a></p>
<p> </p>
<p> </p>
*WorldFAIR "Global cooperation on FAIR data policy and practice" is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.
https://doi.org/10.5281/zenodo.7259102
oai:zenodo.org:7259102
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7259101
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
FAIRChemistry_ Webinar 01_"What is a chemical? Handling Chemical Data Across Disciplines"
info:eu-repo/semantics/lecture
oai:zenodo.org:7903683
2023-06-05T11:50:42Z
user-fairchemistry
user-eu
McEwen, Leah
Bruno, Ian
Chalk, Stuart
Mustafa, Fatima
2023-05-07
<p><strong>Summary of the Webinar Series: What is a Chemical? </strong></p>
<p>September 2022-February 2023. Virtual</p>
<p>Organizers: Leah McEwen, Ian Bruno, Stuart Chalk and Fatima Mustafa</p>
<ol>
<li><strong>Description</strong></li>
</ol>
<p>Chemical substances touch on all areas of laboratory science and chemistry underlies many critical worldwide issues, including climate, health, food availability and sustainable development. Increased reporting of machine-readable chemical data will support active research in chemistry and related sciences worldwide and will be essential to the development of the interdisciplinary science critical to address the UN Sustainable Development Goals and UNESCO’s priorities around Open Science. IUPAC is the world authority on chemical nomenclature, terminology, and standardized methods of measurement, and is engaging in a concerted effort through collaboration with the broader chemistry and data science communities to translate a range of assets and activities into the digital domain. IUPAC is leading the chemistry WorldFAIR* project-WP3, an EU funded program, aiming to align standards development and implementation with the FAIR data principles. This will facilitate development of guidelines, tools and validation services that support scientists to share and store chemical data in a FAIR manner and support the ability to compile and interpret data across scientific disciplines. In this webinar series, we aimed to:</p>
<p>1. Understand the chemical substance notations used within multiple disciplines <em>(geochemistry, nanochemistry, atmospheric chemistry, environmental chemistry, oceanography, crystallography, etc.)</em>.</p>
<p>2. Explore the data resources that are used in these applied areas <em>(life sciences and pharmaceuticals, agriculture and crop protection, dyes and pigments, and machine learning)</em>, and understand the current ways of communication and accessing data by other groups.</p>
<p>3. Investigate various digital and machine-readable depictions or notations of chemical substances, reactions, and datasets (<em>InChI, HELM, SMILES, Graphical Representation, Systematic Representation, Media Types, ChEBI, Ontologies4Chem, and notations of Mixtures-Molecules and Complex Substance Schema)</em>.</p>
<p>Overall, the webinar series highlighted the current status of working with chemical notations, development of digital tools to transform chemical notations into digital entities and ways to implement FAIR data principles across the chemical enterprise.</p>
<p><strong>2. Overview of Webinars</strong></p>
<p>1. <a href="https://doi.org/10.5281/zenodo.7259102">"What is a chemical? Handling Chemical Data Across Disciplines"</a> <a href="#_ftn1"><sup><sup>[1]</sup></sup></a></p>
<p>In this webinar, seven experts from diverse backgrounds were invited: Emma Schymanski (Environmental Sciences), Iseult Lynch (Nanomaterials), Lesley Wyborn (Geochemistry), Kerstin Lehnert (Astromaterials), Marie-Lise Dubernet (Astrophysics), Ken Kroenlein (Material Science), and Dylan Walsh (Polymers). The panelists discussed the status of working with machine-readable formats of chemicals within their field and indicated challenges and future needs. The conversation revealed areas of emphasis that users and developers of machine-readable formats should work to advance and to which IUPAC can potentially contribute.</p>
<ul>
<li><strong>Representation and finding chemical data </strong>(If we can't represent materials, how are we going to be able to find them?): Identifiers for small molecule chemicals such as InChI and InChIKey are widely used. Similarly for polymers, BigSmiles is in use; however, stochasticity is a challenge to translate into machine-readable format. Polymer properties are based on assemblies, and assembling and processing needs to be known as they affect properties. Moreover, a notation for nanoparticles is still in development. Linking as-synthesized material to various transformed forms (during storage, upon dispersion, in the environment, body etc.) to correlate actual form with effect is needed. This could help geochemists in identifying isotope ratios / crystal phases or domains etc. </li>
<li><strong>Real sample complexity </strong>(Can we have chemical identifiers to reflect sample complexity?): There are a variety of different types of chemical samples (cosmochemical, ceramic, alloys, nanomaterials, mixtures, etc.) with multiple factors (type, age, source, storage, uniformity, history, etc.) that play a role in sample representation. </li>
</ul>
<p>2.<a href="https://doi.org/10.5281/zenodo.7259728">“What is a chemical? Applying Chemical Data to Industrial Challenges”</a> <a href="#_ftn2"><sup><sup>[2]</sup></sup></a></p>
<p>In this webinar, six experts from multiple applied chemical areas were invited: Lutz Weber (AI & ML), Teodoro Laino (AI & ML), Yannick Djoumbou Feunang (Agir-Chem), Nelson Vinueza Benitez (Dyes and Pigments), Nick Lynch (Pharmaceuticals and life Science), Gunther Schadow (Pharmaceutical-Regulatory). The panelists discussed the challenges and forthcoming regulation requirements for using chemical data in machine-readable formats and provided many recommendations:</p>
<ul>
<li>Need an easy to use more expressive molecular representation, across all nominal identifiers, extending InChI for bigger structures, and making molecules open for everyone! </li>
<li>Explore and adopt technologies to aid chemists as they generate data.</li>
<li>Define rules for structures, organizing and sharing physical property data with structures.</li>
</ul>
<p>3. <a href="https://doi.org/10.5281/zenodo.7435258">“What is a chemical? User’ Perspectives on Digital Machine Readable Depictions"</a> <a href="#_ftn3"><sup><sup>[3]</sup></sup></a></p>
<p>In this webinar, experts in five various digital machine-readable depictions were hosted: Greg Landrum (InChI), Dana Vanderwall (HELM), Jonathan Goodman (<a href="https://doi.org/10.5281/zenodo.7435249">Graphical Representation</a>), Michelle Rogers (<a href="https://doi.org/10.5281/zenodo.7435251">Systematic Nomenclature</a>), and Vincent Scalfani (<a href="https://doi.org/10.5281/zenodo.7435254">SMILES</a>). The panelists identified some gaps in chemical representation/identifiers such as: </p>
<ul>
<li>Graphical representation is not standardized for small molecules including organometallics, and isomers.</li>
<li>The need to define/determine uniqueness, capturing process of macromolecules including glycans, and lipids.</li>
<li>Representation of created mixture of unique chemicals and differentiating these to a "natural product" such as canola oil.</li>
<li>Collecting critical information to make determinations on consistent representation is challenging. </li>
<li>Standardization of description for non-standard structures </li>
<li>Variability in interpretation of structures in different jurisdictions </li>
</ul>
<p>The conversation invited users to be aware of common depictions, to use them in different applications and to understand what can and cannot pass from sketching tools into standard formats. </p>
<p>4. <a href="https://doi.org/10.5281/zenodo.7683138">“What is a chemical? Innovations in Chemical Descriptions"</a> <a href="#_ftn4"><sup><sup>[4]</sup></sup></a></p>
<p>Experts of five creative descriptions were featured in this webinar: Henry Rzepa (Media Types), Adnan Malik (ChEBI), Oliver Koepler (Ontolgies4Chem), Alex Clark (Mixtures-Molecules), and Ken Kroenlein (Complex Substance Schemas). The panelists identified technical challenges that need to be focused on including:</p>
<ul>
<li>Solubility: need for better solubility models</li>
<li>Data capture: FAIR pushing forward, balance with informatics community building connections in parallel</li>
<li>Data quality: particularly auto-validating before publication</li>
<li>Community consensus: IUPAC chemical classification</li>
<li>Many nuanced details arise in real world challenges. </li>
</ul>
<p>○ What are critical variables in different use cases? </p>
<p>○ How many layers need to be captured in standard data models for interoperability? </p>
<p>○ How many layers arise empirically? How many can be computed?</p>
<p><strong>3. IUPAC Potential Contribution:</strong></p>
<p>Overall, the four conversations reflected what the IUPAC can potentially contribute to. Below are some of the suggestions:</p>
<ul>
<li>Representations of challenging mixtures</li>
<li>How to capture distributions around samples e.g., polymer length, phases, etc?</li>
<li>Education of what machine-readable is and what FAIR is?</li>
<li>Modularity of things: the sample space is incredibly complex. IUPAC can identify what the core commonalities are in sample space.</li>
<li>Having a high-level controlled vocabulary/machine actionable for the chemical space </li>
<li>Unify data models that can be broadly used. </li>
<li>There is a need for coordination of activities in enabling the community to not reinvent the wheel e.g vocabulary.</li>
<li>IUPAC FAIR Cookbook! reach the base communities at the bench level. </li>
<li>Facilitate Interoperability based on sharing across the communities and representations.</li>
<li>Supporting interoperability of FAIR, like approach with SMILES+</li>
<li>Expanding InChI to other areas (e.g., organometallics)</li>
<li>Education: creating tables and guides of what can be done with different representations, and documenting common use cases</li>
<li>Determining what is critical about different classes of entities (small well characterized, what do we need to know about proteins, other macromolecules, nanomaterials)</li>
<li>What are the key parameters to capture in representations? May need different approaches for different applications.</li>
<li>Classification is another area that intersects with describing chemical moieties. </li>
<li>Coordinate common classification schemas for molecular classes and build active chemical and cross-disciplinary ontology community exchange and practice. </li>
</ul>
<p><strong>References</strong></p>
<p><a href="#_ftnref1">[1]</a> https://doi.org/10.5281/zenodo.7259102</p>
<p><a href="#_ftnref2">[2]</a> https://doi.org/10.5281/zenodo.7259728</p>
<p><a href="#_ftnref3">[3]</a> https://doi.org/10.5281/zenodo.7435258</p>
<p><a href="#_ftnref4">[4]</a> https://doi.org/10.5281/zenodo.7683138</p>
'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.
https://doi.org/10.5281/zenodo.7903683
oai:zenodo.org:7903683
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7903682
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
Summary of the Webinar Series: What is a Chemical?
info:eu-repo/semantics/report
oai:zenodo.org:7903727
2023-07-30T23:34:49Z
openaire
user-fairchemistry
user-eu
McEwen, Leah
Bruno, Ian
Bolton, Evan
Chalk, Stuart
Mustafa, Fatima
2023-05-07
<p>March 27, 2023. ACS Spring Meeting. Indianapolis. USA</p>
<p><strong>Speakers and Presentations:</strong></p>
<table>
<tbody>
<tr>
<td>
<p>Leah McEwen</p>
</td>
<td>
<p>Cornell University</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7803831">Guidance on FAIR Chemical Data Reporting</a></p>
</td>
</tr>
<tr>
<td>
<p>Ian Bruno</p>
</td>
<td>
<p>Cambridge Crystallographic Data Center</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7803831">Guidance on FAIR Chemical Data Reporting</a></p>
</td>
</tr>
<tr>
<td>
<p>Stuart Chalk</p>
</td>
<td>
<p>University of North Florida</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7803867">Digital recipes for managing chemical data (Cookbook)</a></p>
</td>
</tr>
<tr>
<td>
<p>Evan Bolton</p>
</td>
<td>
<p>U.S. National Center for Bioinformatics</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7803871">Standardized programmatic access to chemical information (Protocol Services)</a></p>
</td>
</tr>
<tr>
<td>
<p>Robert Hanson</p>
</td>
<td>
<p>St. Olaf College</p>
</td>
<td>
<p>FAIRSpec</p>
</td>
</tr>
<tr>
<td>
<p>Vincent Scalfani </p>
</td>
<td>
<p>University of Alabama</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7803914">Doc-a-thon: Chemical representation best practices for humans and machines</a></p>
<p> </p>
</td>
</tr>
<tr>
<td>
<p>Fatima Mustafa</p>
</td>
<td>
<p>IUPAC</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7803795">Advancing FAIR Chemistry: Developing New Services for Sharing Chemical Data: Program</a></p>
</td>
</tr>
</tbody>
</table>
<p><strong>Flyer:</strong></p>
<p><a href="https://doi.org/10.5281/zenodo.7803680">Available Here</a></p>
<p><strong>Agenda:</strong></p>
<p><a href="https://doi.org/10.5281/zenodo.7803789">Available Here</a></p>
<p><strong>Recording:</strong></p>
<p>Not available</p>
<p><strong>Description: </strong></p>
<p>The goal of WorldFAIR* Chemistry is to support the use of chemical data standards in research workflows to enable downstream data reuse through practical direction and resources. The aim of this workshop was to engage the input and expertise of stakeholders across the chemistry community on prototype services and other IUPAC standards activities in progress. We presented early work on each of these resources and invited the community to share feedback on what will help them to implement these in your workflows - What works well? What needs further refinement? What is missing? </p>
<p>WorldFAIR Chemistry prototype deliverables: </p>
<ul>
<li><strong>Guidance </strong><a href="#_ftn1">[1]</a>: recommendations for managing and sharing FAIR chemical data for various stakeholders.</li>
<li><strong>Cookbook </strong><a href="#_ftn2">[2]</a>: recipes (Cookbook) for preparing and depositing FAIR machine-enabled chemical data.</li>
<li><strong>Protocols </strong><a href="#_ftn3">[3]</a>: universal protocol for browser-based validation and lookup services </li>
</ul>
<p>IUPAC standards projects:</p>
<ul>
<li><strong>Doc-a-thon: Chemical representation best practices for humans and machines</strong>. This session focused on reviewing the existing IUPAC graphical representation standards for chemical structure diagrams and stereochemical representation with considerations for machine-readability. </li>
<li><strong>IUPAC FAIRSpec-ready aggregations: Recommendations for researchers, authors, and publishers. </strong>IUPAC is developing specifications for aggregating spectroscopy data and chemical structures for reporting spectroscopy measurements. The resulting data collections can be created either manually by a researcher or automatically by an electronic laboratory notebook (ELN) or laboratory instrument management system (LIMS) and the accompanying metadata can also be used as a finding aid. </li>
</ul>
<p>*IUPAC is the world authority on chemical nomenclature, terminology, and standardized methods of measurement, and is engaging in a concerted effort through collaboration with the broader chemistry and data science communities to translate a range of assets and activities into the digital domain. </p>
<p>**WorldFAIR Chemistry is one of several case studies in the global WorldFAIR initiative directed by CODATA and the Research Data Alliance to connect diverse activities across disciplines and geographies. </p>
<p>***WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
<p><strong>Take out Points and Notes:</strong></p>
<ul>
<li>Shared notes to be attached</li>
</ul>
<p><a href="#_ftnref1">[1]</a> <a href="https://iupac.org/project/2022-027-1-024">https://iupac.org/project/2022-027-1-024</a></p>
<p><a href="#_ftnref2">[2]</a> <a href="https://iupac.org/project/2022-028-1-024">https://iupac.org/project/2022-028-1-024</a></p>
<p><a href="#_ftnref3">[3]</a> https://iupac.org/project/2022-029-1-024</p>
<p> </p>
https://doi.org/10.5281/zenodo.7903727
oai:zenodo.org:7903727
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7903726
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Workshop, FAIR, Cheminformatics, Chemical Data
Workshop: Advancing FAIR Chemistry - Developing New Services for Sharing Chemical Data
info:eu-repo/semantics/lecture
oai:zenodo.org:7803891
2023-04-06T02:26:44Z
openaire
user-fairchemistry
user-eu
Bolton, Evan
2023-04-05
<p>This is a presentation preceding a 90 min <a href="https://doi.org/10.5281/zenodo.7803914">discussion session</a>. It was presented at the workshop titled “Advancing FAIR Chemistry: Developing New Services for Sharing Chemical Data” organized by the <a href="https://iupac.org/project/2022-012-1-024/">WorldFAIR Chemistry</a>. The event took place during the ACS spring meeting in Indianapolis, US, on March 27, 2023.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7803891
oai:zenodo.org:7803891
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7803890
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Workshop, FAIR, Cheminformatics, Chemical Data
WorldFAIR Chemistry Doc-a-thon: Chemical representation best practices for humans AND machines
info:eu-repo/semantics/lecture
oai:zenodo.org:7683092
2023-03-01T02:26:37Z
openaire
user-fairchemistry
user-eu
Koepler, Oliver
2023-02-27
<p>This is a flash presentation highlighting working with Ontologies4Chem. It was presented at the “The <a href="http://iupac.org/">IUPAC</a> <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR</a> Chemistry Webinar “What is a chemical? – Innovations in Chemical Descriptions ”. The event was held on Feb 17, 2023, 11-12:30 pm EST. The recording is <a href="https://www.youtube.com/watch?v=wsURb99NV_0&list=PLNX2RnWLBzAU-DWHX6PUnKLsmr29mn59Q&index=4">HERE</a>.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7683092
oai:zenodo.org:7683092
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7683091
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Ontologies4Chem
info:eu-repo/semantics/lecture
oai:zenodo.org:7683138
2023-03-02T03:14:41Z
openaire
user-fairchemistry
user-eu
Chalk, Stuart
Bruno, Ian
McEwen, Leah
Mustafa, Fatima
2023-02-27
<p>This is the fourth and last webinar of the “What is a Chemical webinar series” organized by the IUPAC <a href="https://worldfair-project.eu/case-studies-of-worldfair/#chemistry">WorldFAIR</a> Chemistry project on Feb 17, 2023. In this webinar, 5 guest speakers (below) were hosted to deliver flash presentations. The talks covered various digital chemical descriptions. They were followed by a panel discussion. </p>
<p><strong>Moderator:</strong></p>
<ul>
<li>
<p>Ian Bruno, IUPAC CPCDS and CCDC</p>
</li>
</ul>
<p><strong>Speakers and Presentations:</strong></p>
<table>
<tbody>
<tr>
<td>
<p>Henry Rzepa</p>
</td>
<td>
<p>Imperial College London</p>
</td>
<td>
<p><a href="https://doi.org/jvk9">Media types: Interesting Enhancers of the F. A. I. and R. of FAIR</a></p>
</td>
</tr>
<tr>
<td>
<p>Adnan Malik</p>
</td>
<td>
<p>EMBL-EBI</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7683072">ChEBI: Chemical Entities of Biological Interest</a></p>
</td>
</tr>
<tr>
<td>
<p>Oliver Koepler</p>
</td>
<td>
<p>TIB - Leibniz Information Centre of Science and Technology</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7683092">Ontologies4Chem</a></p>
</td>
</tr>
<tr>
<td>
<p>Alex Clark</p>
</td>
<td>
<p>Collaborative Drug</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7683101">Mixtures-Molecules</a></p>
</td>
</tr>
<tr>
<td>
<p>Ken Kroenlein</p>
</td>
<td>
<p>Citrine Informatics</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7683116">Complex Substance Schemas: A Case Study</a></p>
</td>
</tr>
</tbody>
</table>
<p><strong>Flyer:</strong></p>
<p><a href="https://doi.org/10.5281/zenodo.7683142">Available Here</a></p>
<p><strong>Recording:</strong></p>
<p><a href="https://www.youtube.com/watch?v=wsURb99NV_0&list=PLNX2RnWLBzAU-DWHX6PUnKLsmr29mn59Q&index=4">Available here</a></p>
<p><strong>Description: </strong></p>
<p>The IUPAC WorldFAIR Chemistry project organized the fourth webinar of the series titled “What is a Chemical?: Innovation in Chemical descriptions. The Webinar focused on creative approaches of chemical description, particularly those that address chemicals in complex systems: such as reactions, multiple-component systems/mixtures, complexes, composites, formulations, and using these in different computational settings, representation services, tools, and mechanisms. The webinar series highlighted the current status of working with descriptions of chemical substances, development of digital tools to transform chemical data notation into digital entities, and ways to implement FAIR (Findable, Accessible, Interoperable, Reusable) data principles across the chemical enterprise. The webinar lasted for about 90 min, and we had 5 invited guest speakers to present their perspectives within a 5 min flash presentation for each. The webinar was followed by a panel discussion. </p>
<p>*IUPAC is the world authority on chemical nomenclature, terminology, and standardized methods of measurement, and is engaging in a concerted effort through collaboration with the broader chemistry and data science communities to translate a range of assets and activities into the digital domain. </p>
<p>**WorldFAIR Chemistry is one of several case studies in the global WorldFAIR initiative directed by CODATA and the Research Data Alliance to connect diverse activities across disciplines and geographies. </p>
<p>***WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
<p><strong>Take out Points and Notes:</strong></p>
<ul>
<li>
<p>Find the shared notes attached</p>
</li>
</ul>
<p><strong>Polls and Registration Statistics:</strong></p>
<ul>
<li>
<p>Find the poll results attached</p>
</li>
</ul>
<p><strong>Other Webinars in the Series:</strong></p>
<ul>
<li>Webinar 01: <a href="https://doi.org/10.5281/zenodo.7259102">"What is a chemical? Handling Chemical Data Across Disciplines"</a></li>
<li>Webinar 02: <a href="https://doi.org/10.5281/zenodo.7259728">“What is a chemical? Applying Chemical Data to Industrial Challenges”</a></li>
<li>Webinar 03: <a href="https://doi.org/10.5281/zenodo.7435258">“What is a chemical? User’ Perspectives on Digital Machine Readable Depictions"</a></li>
</ul>
<p> </p>
https://doi.org/10.5281/zenodo.7683138
oai:zenodo.org:7683138
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7683137
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
FAIRChemistry _ Webinar 04_"What is a Chemical? Innovation in Chemical Descriptions"
info:eu-repo/semantics/lecture
oai:zenodo.org:7789085
2023-03-31T16:11:42Z
openaire
user-fairchemistry
user-eu
Chalk, Stuart
2023-03-31
<p>This presentation was presented by Stuart Chalk at the Research Data Alliance's 20th Plenary <a href="https://www.rd-alliance.org/rdas-20th-plenary-programme">(RDA P20)</a> hybrid meeting that took place 21-23 March 2023 in Gothenburg, Sweden and virtually. </p>
<p><strong>Overall presentations and sessions delivered and organized by the WorldFAIR Chemistry at the RDA P20</strong></p>
<table>
<tbody>
<tr>
<td>
<p>NO</p>
</td>
<td>
<p>Session Title</p>
</td>
<td>
<p>Talk Title</p>
</td>
<td>
<p>FAIR Chemistry Presenter</p>
</td>
<td>
<p>Slides DOI</p>
</td>
</tr>
<tr>
<td>
<p>1</p>
</td>
<td>
<p><a href="https://www.rd-alliance.org/plenaries/rda-20th-plenary-meeting-gothenburg-hybrid/describing-diverse-chemistry-datasets-across">Chemistry Research Data Interest Group (CRDIG) </a></p>
</td>
<td>
<p>Advancing FAIR with data standards for chemical description</p>
</td>
<td>
<p>Leah McEwen</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7789071">https://doi.org/10.5281/zenodo.7789071</a></p>
</td>
</tr>
<tr>
<td>
<p>2</p>
</td>
<td>
<p><a href="https://www.rd-alliance.org/data-representation-materials-and-chemicals-based-harmonised-domain-ontologies">Data representation in materials and chemicals based on harmonized domain ontologie</a>s</p>
</td>
<td>
<p>The IUPAC Gold Book: A Compendium of Chemical Terminology</p>
</td>
<td>
<p>Stuart Chalk</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7789101">https://doi.org/10.5281/zenodo.7789101</a></p>
</td>
</tr>
<tr>
<td>
<p>3</p>
</td>
<td>
<p><a href="https://www.rd-alliance.org/way-fair-data-collection-citation">The Way to FAIR: from data collection to citation</a></p>
</td>
<td>
<p>Chemical Analysis Use Case</p>
</td>
<td>
<p>Stuart Chalk</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7789085">https://doi.org/10.5281/zenodo.7789085</a></p>
</td>
</tr>
<tr>
<td>
<p>4</p>
</td>
<td>
<p><a href="https://www.rd-alliance.org/groups/interoperable-descriptions-observable-property-terminology-wg-i-adopt-wg">Interoperable Descriptions of Observable Property Terminology WG (I-ADOPT WG)</a></p>
</td>
<td>
<p>iAdopt in SciData</p>
</td>
<td>
<p>Stuart Chalk</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7789111">https://doi.org/10.5281/zenodo.7789111</a></p>
</td>
</tr>
<tr>
<td>
<p>5</p>
</td>
<td>
<p><a href="https://www.eventbrite.com/e/the-worldfair-projects-cross-domain-interoperability-framework-tickets-484367956597">The Cross-Domain Interoperability Framework (CDIF) Workshop</a></p>
</td>
<td>
<p>NA</p>
</td>
<td>
<p>NA</p>
</td>
<td>
<p>NA</p>
</td>
</tr>
<tr>
<td>
<p>6</p>
</td>
<td>
<p><a href="https://www.rd-alliance.org/plenaries/rda-20th-plenary-meeting-gothenburg-hybrid/describing-diverse-chemistry-datasets-across">Chemistry Research Data Interest Group (CRDIG) Session</a></p>
</td>
<td>
<p>Organized by Ian Bruno</p>
</td>
<td>
<p>Leah McEwen and Ian Bruno</p>
</td>
<td>
<p>TBA</p>
</td>
</tr>
</tbody>
</table>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7789085
oai:zenodo.org:7789085
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7789084
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Chemical Analysis Use Case
info:eu-repo/semantics/lecture
oai:zenodo.org:7259509
2023-02-27T22:29:59Z
openaire
user-fairchemistry
user-eu
WorldFAIR Chemistry
2022-10-27
<ul>
<li>IUPAC WorldFAIR Chemistry Webinar “What is a chemical? Applying Chemical Data to Industry Challenges". October 13, 2022</li>
<li>The recording of the full webinar is available at the IUPAC YouTube Channel <a href="https://www.youtube.com/watch?v=I3_ZZy0mR0Q&t=1943s">https://www.youtube.com/watch?v=I3_ZZy0mR0Q&t=1943s</a></li>
</ul>
https://doi.org/10.5281/zenodo.7259509
oai:zenodo.org:7259509
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7259508
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
FAIRChemistry_ Webinar 02 _"Webinar "What is a chemical? Applying Chemical Data to Industry Challenges"-Flyer
info:eu-repo/semantics/conferencePoster
oai:zenodo.org:7435249
2022-12-14T14:26:34Z
openaire
user-fairchemistry
Goodman, Jonathan
2022-12-13
<p>This is a flash presentation highlighting working with <strong>Graphical Representation</strong>. It was presented at the “The <a href="http://iupac.org/">IUPAC</a> <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR</a> Chemistry Webinar <strong>“What is a chemical? – User Perspectives on Digital Machine-Readable Depictions”. </strong>The event was held on Dec 08, 2022, 11-12:30 pm EST. The recording of the full webinar will be available soon.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7435249
oai:zenodo.org:7435249
Zenodo
https://zenodo.org/communities/fairchemistry
https://doi.org/10.5281/zenodo.7435248
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
What is a chemical? Graphical Representation
info:eu-repo/semantics/lecture
oai:zenodo.org:7435207
2022-12-14T14:26:32Z
openaire
user-fairchemistry
Landrum, Greg
2022-12-13
<p>This is a flash presentation highlighting working with <strong>InChI</strong>. It was presented at the “The <a href="http://iupac.org/">IUPAC</a> <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR</a> Chemistry Webinar <strong>“What is a chemical? – User Perspectives on Digital Machine-Readable Depictions”. </strong>The event was held on Dec 08, 2022, 11-12:30 pm EST. The recording of the full webinar will be available soon.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7435207
oai:zenodo.org:7435207
Zenodo
https://zenodo.org/communities/fairchemistry
https://doi.org/10.5281/zenodo.7435206
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
What is InChI? A user's perspective on identifiers and representations
info:eu-repo/semantics/lecture
oai:zenodo.org:7435259
2023-03-01T19:41:52Z
openaire
user-fairchemistry
user-eu
Chalk, Stuart
Bruno, Ian
McEwen, Leah
Mustafa, Fatima
2022-12-14
<p>This is the third webinar of the “What is a Chemical webinar series 2022” organized by the IUPAC <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR</a> Chemistry project on December 08, 2022. In this webinar, guest speakers were hosted to deliver flash presentation. The talks covered various digital chemical depictions. They were followed by a panel discussion. The agenda is <strong>attached</strong>.</p>
<p><strong>Moderator:</strong></p>
<ul>
<li><strong>Ian Bruno, </strong>IUPAC CPCDS and CCDC</li>
</ul>
<p><strong>Speakers and Presentations:</strong></p>
<p> </p>
<table>
<tbody>
<tr>
<td>
<p>1</p>
</td>
<td>
<p>Greg Landrum</p>
</td>
<td>
<p>ETH Zürich, Switzerland</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7435207">What is <strong>InChI</strong>?</a></p>
<p><a href="https://doi.org/10.5281/zenodo.7435207">A user’s perspective on identifiers and representations</a></p>
</td>
<td>
<p><a href="mailto:glandrum@ethz.ch">glandrum@ethz.ch</a></p>
</td>
</tr>
<tr>
<td>
<p>2</p>
</td>
<td>
<p>Dana Vanderwall</p>
</td>
<td>
<p>IUPAC Subcommittee on HELM, USA</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7435223"><strong>HELM</strong>: Hierarchical Editing Language for Macromolecules</a></p>
</td>
<td>
<p>devanderwall@gmail.com</p>
</td>
</tr>
<tr>
<td>
<p>3</p>
</td>
<td>
<p>Jonathan Goodman</p>
</td>
<td>
<p>University of Cambridge, UK</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7435249">What is a chemical? <strong>Graphical Representation</strong></a></p>
</td>
<td>
<p>jmg11@cam.ac.uk</p>
</td>
</tr>
<tr>
<td>
<p>4</p>
</td>
<td>
<p>Michelle Rogers</p>
</td>
<td>
<p>Cargill, USA</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7435251"><strong>Systematic Nomenclature</strong></a></p>
</td>
<td>
<p>michelle.m.rogers@gmail.com</p>
</td>
</tr>
<tr>
<td>
<p>5</p>
</td>
<td>
<p>Vincent Scalfani</p>
</td>
<td>
<p>The University of Alabama, USA</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7435254">What are <strong>SMILES</strong>?</a></p>
</td>
<td>
<p>vfscalfani@ua.edu</p>
</td>
</tr>
</tbody>
</table>
<p><strong>Flyer:</strong></p>
<p>Available <a href="https://doi.org/10.5281/zenodo.7435185">here </a></p>
<p><strong>Recording:</strong></p>
<p>Available <a href="https://www.youtube.com/watch?v=7i7WdBbaEEs&list=PLNX2RnWLBzAU-DWHX6PUnKLsmr29mn59Q&index=3">here</a></p>
<p><strong>Description: </strong></p>
<p>Globally active chemistry and related sciences research will be supported by increased reporting of machine-readable chemical data. Following the conversation started in the previous “What is the chemical? webinars, in this webinar we will focus on some of the existing notations for single molecular entities: InChI, HELM, SMILES, graphical representation, and systematic nomenclature. Our guest speakers will discuss the user/developer perspective of working with these tools, challenges, expansion to cover chemistry needs, and how could they be complementary to each other to meet chemistry data and cheminformatics needs?</p>
<p>This webinar was organized by the *IUPAC **WorldFAIR-Chemistry project, an EU funded program, aiming to align standards development and implementation with the FAIR data principles. This will facilitate development of guidelines, tools and validation services that support scientists to share and store chemical data in a FAIR manner and support the ability to compile and interpret data across scientific disciplines.</p>
<p>The webinar was hosted by the American Chemical Society- Division of Chemical Information (CINF)</p>
<p>*IUPAC is the world authority on chemical nomenclature, terminology, and standardized methods of measurement, and is engaging in a concerted effort through collaboration with the broader chemistry and data science communities to translate a range of assets and activities into the digital domain.</p>
<p>**WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
<p><strong>Take out Points and Notes:</strong></p>
<ul>
<li>Find the shared notes <strong>attached</strong></li>
</ul>
<p><strong>Polls and Registration Statistics:</strong></p>
<ul>
<li>Available<strong> <a href="https://doi.org/10.5281/zenodo.7689655">here</a> </strong></li>
</ul>
<p><strong>Other Webinars in the Series:</strong></p>
<ul>
<li>Webinar 01: <a href="https://doi.org/10.5281/zenodo.7259102">"What is a chemical? Handling Chemical Data Across Disciplines"</a></li>
<li>Webinar 02: <a href="https://doi.org/10.5281/zenodo.7259728">“What is a chemical? Applying Chemical Data to Industrial Challenges”</a></li>
<li>Webinar 04: <a href="https://doi.org/10.5281/zenodo.7683138">“What is a chemical? Innovations in Chemical Descriptions"</a></li>
</ul>
<p> </p>
https://doi.org/10.5281/zenodo.7435259
oai:zenodo.org:7435259
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7435258
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
FAIRChemistry _ Webinar 03_"What is a chemical? User Perspectives on Digital Machine-Readable Depictions"
info:eu-repo/semantics/lecture
oai:zenodo.org:7683116
2023-03-02T03:17:47Z
openaire
user-fairchemistry
user-eu
Kroenlein, Ken
2023-02-27
<p>This is a flash presentation highlighting working with Complex Substance Schemas. It was presented at the “The <a href="http://iupac.org/">IUPAC</a> <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR</a> Chemistry Webinar “What is a chemical? – Innovations in Chemical Descriptions ”. The event was held on Feb 17, 2023, 11-12:30 pm EST. The recording is <a href="https://www.youtube.com/watch?v=wsURb99NV_0&list=PLNX2RnWLBzAU-DWHX6PUnKLsmr29mn59Q&index=4">HERE</a>.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7683116
oai:zenodo.org:7683116
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7683115
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
Complex Substance Schemas: A Case Study
info:eu-repo/semantics/lecture
oai:zenodo.org:7259728
2023-02-28T06:26:32Z
openaire
user-fairchemistry
user-eu
Chalk, Stuart
Bruno, Ian
McEwen, Leah
Mustafa, Fatima
2022-10-27
<p>This is the second webinar of the “What is a Chemical webinar series 2022” organized by the <a href="http://iupac.org">IUPAC</a> <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR</a> Chemistry project on October 13, 2022. This series is composed of three webinars in total. In this webinar, guest speakers were hosted to deliver flash presentation. The talks covered various applied areas where chemical data is handled. They were followed by a panel discussion. The agenda is <strong>attached</strong>.</p>
<p><strong>Moderator:</strong></p>
<ul>
<li><strong>Ian Bruno, </strong>IUPAC CPCDS and CCDC</li>
</ul>
<p><strong>Speakers and Presentations:</strong></p>
<table>
<tbody>
<tr>
<td>
<p>1</p>
</td>
<td>
<p><strong>Lutz Weber</strong></p>
</td>
<td>
<p>OntoChem, Halle, Germany</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7259334">Using Large Scale Data & Chemical Ontologies to Predict Any Molecular Property</a></p>
</td>
</tr>
<tr>
<td>
<p>2</p>
</td>
<td>
<p><strong>Teodoro Laino</strong></p>
</td>
<td>
<p>IBM Research Europe, Switzerland</p>
</td>
<td>
<p><a href="https://nam04.safelinks.protection.outlook.com/?url=https%3A%2F%2Fdoi.org%2F10.5281%2Fzenodo.7046080&data=05%7C01%7CFAIRChemistry%40iupac.org%7C5f41e4ed585d401f488408daae7cec54%7C2fb82434b51c4348a05d14804ad97a02%7C0%7C0%7C638014148826219323%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=yEoM4c9OSjlBruLn2n%2FCTAF7Z7DQeqrb4C3%2Fxxz%2FaBY%3D&reserved=0">From a Combination of Chemical Synthesis and Automation to Enzymatic Design: the Many Opportunities of Language Models in Chemistry</a></p>
</td>
</tr>
<tr>
<td>
<p>3</p>
</td>
<td>
<p><strong>Yannick Djoumbou Feunang</strong></p>
</td>
<td>
<p>Corteva, Indiana, US</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7259454">Applying Chemical Data to Crop Protection Discovery</a></p>
</td>
</tr>
<tr>
<td>
<p>4</p>
</td>
<td>
<p><strong>Nelson Vinueza Benitez</strong></p>
</td>
<td>
<p>University of North Carolina: NC, US</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7259980">Colorants: Dyes, Pigments and Databases</a></p>
</td>
</tr>
<tr>
<td>
<p>5</p>
</td>
<td>
<p><strong>Nick Lynch</strong></p>
</td>
<td>
<p>Curlew Research: Woburn Sands, Bucks, GB</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7259464">FAIR Data in Life Sciences – Chemistry Focus</a></p>
</td>
</tr>
<tr>
<td>
<p>6</p>
</td>
<td>
<p><strong>Gunther Schadow</strong></p>
</td>
<td>
<p>Pragmatic Data, Indian, US</p>
</td>
<td>
<p><a href="https://doi.org/10.5281/zenodo.7259474">Pharmaceutical-Regulatory Perspective</a></p>
</td>
</tr>
</tbody>
</table>
<p><strong>Flyer:</strong></p>
<ul>
<li>Available <a href="https://doi.org/10.5281/zenodo.7259509">HERE </a></li>
</ul>
<p><strong>Recording:</strong></p>
<ul>
<li>The recording of the full webinar is <a href="https://www.youtube.com/watch?v=I3_ZZy0mR0Q&t=1943s">available </a>at the IUPAC YouTube Channel </li>
</ul>
<p><strong>Description: </strong></p>
<p>Chemical substances touch on all areas of laboratory science and chemistry underlies many critical worldwide issues, including climate, health, food availability and sustainable development. Increased reporting of machine-readable chemical data will support active research in chemistry and related sciences worldwide and will be essential to the development of the interdisciplinary science critical to address the UN Sustainable Development Goals and UNESCO’s priorities around Open Science. IUPAC is the world authority on chemical nomenclature, terminology, and standardized methods of measurement, and is engaging in a concerted effort through collaboration with the broader chemistry and data science communities to translate a range of assets and activities into the digital domain. IUPAC is leading the chemistry WorldFAIR project-WP3, an EU funded program, aiming to align standards development and implementation with the FAIR data principles. This will facilitate development of guidelines, tools and validation services that support scientists to share and store chemical data in a FAIR manner and support the ability to compile and interpret data across scientific disciplines this webinar series, we aim to:</p>
<p>1. Understand the chemical substances notations within in various applied fields such as drug discovery, dyes, agri-chem, and broader Al/ML contexts</p>
<p>2. Explore the data bases that are used in these applied areas, and to understand the current ways of communication and accessing data by other groups.</p>
<p>3. Investigate the various digital and machine-readable depiction ways or notations of chemical substances, reactions, and datasets.</p>
<p>Overall, the webinar series will highlight the status of working with chemical notations, development of digital tools to transform chemical notations into digital entities and ways to implement FAIR data principles across the chemical enterprise.</p>
<p><strong>Take out Points and Notes:</strong></p>
<ul>
<li>Find the shared notes <strong>attached</strong></li>
</ul>
<p><strong>Polls and Registration Statistics:</strong></p>
<ul>
<li>Find the poll results <strong>attached</strong></li>
</ul>
<p><strong>Other Webinars in the Series:</strong></p>
<ul>
<li>Webinar 01: <a href="https://doi.org/10.5281/zenodo.7259102">"What is a chemical? Handling Chemical Data Across Disciplines"</a></li>
<li>Webinar 03: <a href="https://doi.org/10.5281/zenodo.7435258">“What is a chemical? User’ Perspectives on Digital Machine Readable Depictions"</a></li>
<li>Webinar 04: <a href="https://doi.org/10.5281/zenodo.7683138">“What is a chemical? Innovations in Chemical Descriptions"</a></li>
</ul>
https://doi.org/10.5281/zenodo.7259728
oai:zenodo.org:7259728
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7259727
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
FAIRChemistry _ Webinar 02 _"What is a chemical? Applying Chemical Data to Industry Challenges"
info:eu-repo/semantics/lecture
oai:zenodo.org:7259474
2022-10-28T16:13:48Z
openaire
user-fairchemistry
user-eu
Schadow, Gunther
2022-10-27
<p>This is a flash presentation highlighting working with pharmaceutical chemical data - regulatory aspects. It was presented at the “The <a href="http://iupac.org">IUPAC</a> <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR</a> Chemistry Webinar <strong><a href="https://doi.org/10.5281/zenodo.7259728">“What is a chemical? – Applying Chemical Data to Industry Challenges”</a>. </strong>The event was held on October 13, 2022, 12-1:30 pm EDT. The recording of the full webinar is available <a href="http://https://www.youtube.com/watch?v=I3_ZZy0mR0Q&t=310s">here</a>.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7259474
oai:zenodo.org:7259474
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7259473
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
IUPAC WorldFAIR "What is a Chemical: Pharmaceutical-Regulatory Perspective
info:eu-repo/semantics/lecture
oai:zenodo.org:7683101
2023-03-01T02:27:01Z
openaire
user-fairchemistry
user-eu
Clark, Alex
2023-02-27
<p>This is a flash presentation highlighting working with Multi Component Systems. It was presented at the “The <a href="http://iupac.org/">IUPAC</a> <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR</a> Chemistry Webinar “What is a chemical? – Innovations in Chemical Descriptions ”. The event was held on Feb 17, 2023, 11-12:30 pm EST. The recording is <a href="https://www.youtube.com/watch?v=wsURb99NV_0&list=PLNX2RnWLBzAU-DWHX6PUnKLsmr29mn59Q&index=4">HERE</a>.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7683101
oai:zenodo.org:7683101
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7683100
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
Mixtures-Molecules
info:eu-repo/semantics/lecture
oai:zenodo.org:7435223
2022-12-14T14:26:32Z
openaire
user-fairchemistry
Vanderwall, Dana
2022-12-13
<p>This is a flash presentation highlighting working with <strong>HELM</strong>. It was presented at the “The <a href="http://iupac.org/">IUPAC</a> <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR</a> Chemistry Webinar <strong>“What is a chemical? – User Perspectives on Digital Machine-Readable Depictions”. </strong>The event was held on Dec 08, 2022, 11-12:30 pm EST. The recording of the full webinar will be available soon.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7435223
oai:zenodo.org:7435223
Zenodo
https://zenodo.org/communities/fairchemistry
https://doi.org/10.5281/zenodo.7435222
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
HELM: Hierarchical Editing Language for Macromolecules
info:eu-repo/semantics/lecture
oai:zenodo.org:7236453
2022-10-27T16:48:12Z
openaire_data
user-fairchemistry
Jonathan Zheng
2022-10-21
<p>This release includes the labeled data, digitization report, method keys, and partial reference keys as part of the IUPAC Digitized pKa Dataset.</p>
<p><strong>This is the first release of this dataset. The detailed process of digitization and curation of this dataset can be found in the IUPAC pKa Data Digitization Report attached in this repository. Our validation process is ongoing and will continue. Please be advised that a few errors and inconsistencies may still exist.</strong></p>
<p>The digitized books in this collection include:</p>
<ul>
<li>Serjeant: International Union of Pure and Applied Chemistry, E. P Serjeant and Boyd Dempsey. Ionisation Constants of Organic Acids in Aqueous Solution; Oxford/Pergamon, 1979 (Oxford IUPAC chemical data series)</li>
<li>Perrin: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution; Butterworths, 1965</li>
<li>Perrin Supplement: International Union of Pure and Applied Chemistry, DD Perrin. Dissociation Constants of Organic Bases in Aqueous Solution, Supplement; Butterworths, 1972</li>
</ul>
<p>For more information, please review the repository <code>IUPAC/Dissociation-Constants</code>.</p>
https://doi.org/10.5281/zenodo.7236453
oai:zenodo.org:7236453
eng
Zenodo
https://github.com/IUPAC/Dissociation-Constants/tree/v1-0_initial-release
https://zenodo.org/communities/fairchemistry
https://doi.org/10.5281/zenodo.7236452
info:eu-repo/semantics/openAccess
Creative Commons Attribution Non Commercial 4.0 International
https://creativecommons.org/licenses/by-nc/4.0/legalcode
FAIR
chemistry
pka
acidity
solubility
IUPAC/Dissociation-Constants: v1.0
info:eu-repo/semantics/other
oai:zenodo.org:10514901
2024-03-05T16:23:31Z
user-fairchemistry
user-worldfair-project
user-eu
Molloy, Laura
Williams, Antony
Mustafa, Fatima
Thiessen, Paul
Bolton, Evan
McEwen, Leah Rae
2023-12-06
<p>The International Union of Pure and Applied Chemistry (IUPAC) has initiated a community project through the WorldFAIR initiative to define a common protocol for programmatic exchange of chemical representations. Representing chemical substances in the form of distinct chemical structures is fundamental to communicating chemical information. Validation of chemical structure description is an essential requirement for the re-usability of FAIR chemical data. The outcome of this work includes a specification that articulates a shared data model for chemical information exchange through an API that can be implemented by any system that manages chemical structure records. This deliverable outlines a conceptual framework and provides a demo prototype to engage community input and adoption.</p>
<p>This deliverable aims to describe criteria for web-based services that participating organisations can implement based on their existing and/or preferred technologies (e.g., toolkits, programming languages). The services are intended to confirm chemical identity and provide real time feedback on the machine-readability of chemical data and metadata representations based on IUPAC standard rule sets and community best practices. The goal is to support a range of stakeholders engaging in chemical data exchange online, including providers of chemical databases, curators of chemical repositories, chemistry application developers, chemical toolkit developers, and researchers sharing, searching and analysing chemical information programmatically. The initial specification focuses on resolving chemical entities and validating chemical structure representations. </p>
<p>The overarching goal of the WorldFAIR Chemistry Work Package (WP03) is to support the use of chemical data standards in research and curation workflows, between and across disciplines. This will enable downstream data reuse through provision of practical direction and resources. Other deliverables developed under the WorldFAIR Chemistry (WP03) case study further demonstrate and facilitate the use of chemistry data standards, including a framework that can be used by policymakers and developers of services and tools to support FAIR reporting of chemical data (D3.1 Digital guidance), and a digital 'cookbook' of interactive recipes demonstrating how to handle digital chemical data (D3.2 Training package). </p>
<p>WP03 activities are coordinated through IUPAC, the world authority on chemical nomenclature and terminology that constitute a common global language for communicating chemistry. In the context of the formal IUPAC process for reviewing and adopting consensus standards in chemistry, this work should be regarded as provisional guidance. Complete review and adoption of standards through IUPAC to reach the status of "Recommendation," which has a specific meaning in the IUPAC lexicon, will occur after WP03 is complete.</p>
<p>This work was supported (in part) by the U.S. National Center for Biotechnology Information of the National Library of Medicine (NLM), U.S. National Institutes of Health.</p>
<p>This manuscript has been reviewed by the Center for Computational Toxicology and Exposure, United States Environmental Protection Agency and approved for publication. Approval does not signify that the contents necessarily reflect the views and policies of the Agency nor does mention of trade names or commercial products constitute endorsement or recommendation for use. The authors declare no conflict of interest.</p>
<p> </p>
<p>Visit WorldFAIR online at http://worldfair-project.eu.</p>
<p>WorldFAIR is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393. </p>
<p> </p>
<p> </p>
https://doi.org/10.5281/zenodo.10514901
oai:zenodo.org:10514901
eng
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://zenodo.org/communities/worldfair-project
https://doi.org/10.5281/zenodo.10289785
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
chemistry
WorldFAIR
data interoperability
IUPAC
WorldFAIR (D3.3) Utility services for Chemistry Standards
info:eu-repo/semantics/report
oai:zenodo.org:7331968
2022-11-18T14:26:27Z
openaire
user-fairchemistry
Chalk, Stuart
2022-11-17
<p>Stuart Chalk, the Training CookBook sub project chair delivered a talk titled “The IUPAC Gold Book: Compendium of Chemical Terminology” at the Australian Vocabulary Symposium 2022. The meeting took place in Canberra and online (internationally) on 14-15 November 2022. The World <a href="https://iupac.org/project/2022-012-1-024/">FAIR Chemistry project</a> was invited through our connection at the Geochemistry case of the <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR Project.</a></p>
<p> </p>
https://doi.org/10.5281/zenodo.7331968
oai:zenodo.org:7331968
Zenodo
https://zenodo.org/communities/fairchemistry
https://doi.org/10.5281/zenodo.7331967
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Talk, FAIR, Cheminformatics, Chemical Data
The IUPAC Gold Book: Compendium of Chemical Terminology
info:eu-repo/semantics/lecture
oai:zenodo.org:8322967
2023-09-07T14:26:55Z
openaire
user-fairchemistry
user-worldfair-project
user-eu
Mustafa, Fatima
McEwen, Leah
Bruno, Ian
Chalk, Stuart
Bolton, Evan
2023-09-06
<p>WorldFAIR Chemistry poster presentation presented at the IUPAC CHAINS. The meeting took place in the Hague, the Netherlands, Aug 18-26 2023.</p>
https://doi.org/10.5281/zenodo.8322967
oai:zenodo.org:8322967
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://zenodo.org/communities/worldfair-project
https://doi.org/10.5281/zenodo.8322966
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Poster, FAIR, Cheminformatics, Chemical Data
IUPAC WorldFAIR Chemistry: Managing Chemical Data Digitally
info:eu-repo/semantics/conferencePoster
oai:zenodo.org:7255015
2022-10-28T16:04:42Z
openaire
user-fairchemistry
user-eu
Kroenlein, Ken
2022-10-26
<p>This is a flash presentation highlighting working with material science data. It was presented at the “The IUPAC <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR</a> Chemistry Webinar <strong><a href="https://doi.org/10.5281/zenodo.7259102">“What is a chemical? - Handling Chemical Data Across Disciplines”</a>. </strong>The event was held on September 22, 2022, 12-1:30 pm EDT. The recording of the full webinar is available <strong><a href="https://www.youtube.com/watch?v=I9m-xkrWNPE">here</a></strong>.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7255015
oai:zenodo.org:7255015
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7255014
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
Chemical Identification in Materials Informatics
info:eu-repo/semantics/lecture
oai:zenodo.org:7803680
2023-04-06T02:26:43Z
openaire
user-fairchemistry
user-eu
Fatima Mustafa
2023-04-05
<p>This is the flyer of the WorldFAIR Chemistry hybrid workshop titled “Advancing FAIR Chemistry: Developing New Services for Sharing Chemical Data” that was held on March 27<sup>th</sup>, 2023, at the ACS spring meeting, Indianapolis, US.</p>
https://doi.org/10.5281/zenodo.7803680
oai:zenodo.org:7803680
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7803679
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Workshop, FAIR, Cheminformatics, Chemical Data
Advancing FAIR Chemistry: Developing New Services for Sharing Chemical Data_Flyer
info:eu-repo/semantics/conferencePoster
oai:zenodo.org:7803831
2023-04-06T02:26:45Z
openaire
user-fairchemistry
user-eu
Bruno, Ian
McEwen, Leah
2023-04-05
<p>This is an overview of the <a href="https://iupac.org/project/2022-012-1-024/">WorldFAIR Chemistry</a> sub-project “<a href="https://iupac.org/project/2022-027-1-024/">Reporting Guidance: Recommendations for FAIR chemical data reporting</a>”. It was presented at the workshop titled “Advancing FAIR Chemistry: Developing New Services for Sharing Chemical Data”. The event took place during the ACS spring meeting in Indianapolis, US, on March 27, 2023.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7803831
oai:zenodo.org:7803831
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7803830
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Workshop, FAIR, Cheminformatics, Chemical Data
Guidance on FAIR Chemical Data Reporting
info:eu-repo/semantics/lecture
oai:zenodo.org:7262368
2023-01-30T10:59:45Z
openaire
user-fairchemistry
user-eu
McEwen, Leah
Bruno, Ian
Chalk, Stuart
2022-10-28
<p>This presentation was delivered at the <strong>FAIR Convergence Symposium</strong> (24-26 October) which took place hybrid in Leiden 2022: European City of Science. The <strong>2nd FAIR Convergence Symposium</strong> (24-26 October) was co-organized by CODATA and GO FAIR. The event explored the contention that the FAIR guiding principles to enhance the machine actionability of data and other information.</p>
<p>Along with the other five case studies, the chemistry case discussed how they created their FAIR Implementation Profiles (FIPs) and offered reflections on what they learned from the process, whether using FIPs helped describe FAIR practices, whether the FIP helped identify any gaps or areas that would benefit from further attention, how the FIPs methodology and the tools associated with it can be improved, and how they determined their next steps.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393</p>
https://doi.org/10.5281/zenodo.7262368
oai:zenodo.org:7262368
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7262367
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
WorldFAIR Chemistry: FAIR-enabling resources
info:eu-repo/semantics/lecture
oai:zenodo.org:7803867
2023-04-06T02:26:44Z
openaire
user-fairchemistry
Chalk, Stuart
2023-04-05
<p>This is an overview of the <a href="https://iupac.org/project/2022-012-1-024/">WorldFAIR Chemistry</a> sub-project “<a href="https://iupac.org/project/2022-028-1-024/">Training Cookbook</a>”. It was presented at the workshop titled “Advancing FAIR Chemistry: Developing New Services for Sharing Chemical Data”. The event took place during the ACS spring meeting in Indianapolis, US, on March 27, 2023.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7803867
oai:zenodo.org:7803867
Zenodo
https://zenodo.org/communities/fairchemistry
https://doi.org/10.5281/zenodo.7803866
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Workshop, FAIR, Cheminformatics, Chemical Data
Digital recipes for managing chemical data (Cookbook)
info:eu-repo/semantics/lecture
oai:zenodo.org:7435254
2022-12-14T14:26:31Z
openaire
user-fairchemistry
user-eu
Scalfani, Vincent
2022-12-13
<p>This is a flash presentation highlighting working with <strong>SMILES</strong>. It was presented at the “The <a href="http://iupac.org/">IUPAC</a> <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR</a> Chemistry Webinar <strong>“What is a chemical? – User Perspectives on Digital Machine-Readable Depictions”. </strong>The event was held on Dec 08, 2022, 11-12:30 pm EST. The recording of the full webinar will be available soon.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7435254
oai:zenodo.org:7435254
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7435253
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
What are SMILES?
info:eu-repo/semantics/lecture
oai:zenodo.org:7259454
2022-10-28T16:06:05Z
openaire
user-fairchemistry
user-eu
Feunang, Yannick Djoumbou
2022-10-27
<p>This is a flash presentation highlighting working with agri-chemical data. It was presented at the “The <a href="http://iupac.org">IUPAC</a> <a href="https://codata.org/initiatives/decadal-programme2/worldfair/">WorldFAIR</a> Chemistry Webinar <strong><a href="https://doi.org/10.5281/zenodo.7259728">“What is a chemical? – Applying Chemical Data to Industry Challenges”</a>. </strong>The event was held on October 13, 2022, 12-1:30 pm EDT. The recording of the full webinar is available <strong><a href="http://https://www.youtube.com/watch?v=I3_ZZy0mR0Q&t=310s">here</a></strong>.</p>
<p>*WorldFAIR “Global cooperation on FAIR data policy and practice” is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393.</p>
https://doi.org/10.5281/zenodo.7259454
oai:zenodo.org:7259454
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7259453
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
Applying Chemical Data to Crop Protection Discovery
info:eu-repo/semantics/lecture
oai:zenodo.org:7114395
2022-10-14T08:08:46Z
openaire
user-fairchemistry
user-eu
WorldFAIR Chemistry
2022-09-26
<p>IUPAC WorldFAIR Chemistry Webinar “What is a chemical? Handling Chemical Data Across Disciplines". September 22, 2022</p>
https://doi.org/10.5281/zenodo.7114395
oai:zenodo.org:7114395
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/eu
https://doi.org/10.5281/zenodo.7114394
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
Webinar, FAIR, Cheminformatics, Chemical Data
FAIRChemistry_Webinar01_09222022_Flyer
info:eu-repo/semantics/conferencePoster
oai:zenodo.org:7887283
2023-06-30T15:08:44Z
user-codata
user-fairchemistry
user-worldfair-project
user-eu
Mustafa, Fatima
Hartshorn, Richard M
Chalk, Stuart
Bolton, Evan
McEwen, Leah
Bruno, Ian
2023-05-31
<p>The overarching goal of the WorldFAIR Chemistry Work Package (WP03) is to support the use of chemical data standards in research workflows, between and across disciplines. This will enable downstream data reuse through provision of practical direction and resources. The aim of this deliverable is to establish a framework that can be used by policymakers and developers of services and tools to support FAIR (Findable, Accessible, Interoperable and Reusable) reporting of chemical data. Specific objectives are to highlight applicability of existing standards at a practical level and to identify gaps that need to be addressed to achieve wider data re-use goals. </p>
<p>This report reviews some of the critical and persistent issues around documentation of chemical information. These were identified through a series of webinar panels on the theme: “What is a chemical?”, and through other conferences, workshops, and ongoing collaborative projects run as part of the WorldFAIR project and by the International Union of Pure and Applied Chemistry (IUPAC, the lead organisation of WP03). </p>
<p>Chemicals are everywhere and every tangible object has a chemical nature that impacts its use and behaviour in the environment. As chemical data and chemical principles are increasingly applied broadly across disciplines, the range of representations and contexts for chemical substances and data become more diverse and less easy to precisely define. Molecular entities are fundamental to our understanding of material properties and underlie the configuration of many chemical data models and resources, but it is also critical to look beyond the molecule to particles, surfaces, and states, and their behaviour under different conditions. Few chemistry-related disciplines have mature standards, and better practices in data reporting and interoperability are needed across the board, in both industry and academia. This will allow sharing and reuse requirements to be met in relation to international chemicals management policies and sustainable development goals. </p>
<p>This report additionally considers documentation requirements to achieve FAIR sharing of chemistry data in ways that are Reliable, Interpretable, Processable, and Exchangeable (RIPE), and with minimal loss of quality. Increasing the level of consumable FAIR data depends upon documenting data upstream of sharing to ensure that meaning and quality can be assessed and reassessed appropriately. It is not enough for data objects to be accessible; data need to be accompanied by metadata which provide the contextual information required to enable interoperability and reuse. Fully articulating the scope, structure, and exposure of metadata is critical to enable broader technical mechanisms for programmatic data exchange. The RIPE framework can help research ecosystems across sectors to focus on information requirements, resources and practices required to facilitate provision of data that are mature for sharing, and fully AI-ready across a broad range of use cases. Consistent and comprehensive communication of existing and emerging standards and resources is an important priority to effectively address the challenges confronting meaningful and effective reuse of chemistry data. </p>
<p>Collectively, the chemistry community has over a century of experience in developing and refining standards for communicating high quality chemical information. Explorations undertaken within and alongside WP03 are helping to clarify where these fall short of FAIR ideals, and how we can advance in addressing more complex needs across chemistry and other disciplines. While we have many of the components needed, further refinement of current processes and tools are necessary to enable establishment and use of workflows for sharing quality chemical data, particularly in interdisciplinary contexts. The present focus on the FAIR data principles provides a framework to enable previously well-established chemistry standards to become accessible and applicable for automated programmatic reuse. We envisage this report as a living document evolving over the course of the project, as we further assess IUPAC digital standards to support FAIR chemical data sharing. Future sections are planned that will provide a Roadmap and a Sustainability Blueprint for standards development and adoption as part of our collective recommendations for supporting chemical data reporting policy and practice.</p>
<p>The primary target audience for this report is the range of professionals involved in building and managing systems and services that support process engineers, scientists and other researchers working with data. We will also reach those involved in information management and communication, including professionals in publishing houses, libraries, standards organisations and at other information resources. Additional audiences include chemists, data scientists and other researchers who are actively working with informatics and programmatic applications, and those who are in positions to influence policy that impacts chemical data reporting and exchange.</p>
<p>Other deliverables under development in WorldFAIR Chemistry (WP03) will further demonstrate and facilitate the use of chemistry data standards, including a digital cookbook of interactive recipes demonstrating how to handle chemical data (D3.2 Training package), and protocol specifications for exchanging chemical representations and other metadata via Application Programming Interface (API) services (D3.3 Utility services). </p>
<p>WP03 activities are coordinated through the International Union of Pure and Applied Chemistry (IUPAC), the world authority on chemical nomenclature and terminology that constitute a common global language for communicating chemistry. In the context of the formal IUPAC process for reviewing and adopting consensus standards in chemistry, this work should be regarded as provisional guidance. Complete review and adoption of standards through IUPAC to reach the status of “Recommendation,” which has a specific meaning in the IUPAC lexicon, will occur after WP03 is complete.</p>
<p> </p>
<p>Visit WorldFAIR online at http://worldfair-project.eu.</p>
<p>WorldFAIR is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393. </p>
<p> </p>
<p> </p>
https://doi.org/10.5281/zenodo.7887283
oai:zenodo.org:7887283
eng
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/codata
https://zenodo.org/communities/eu
https://zenodo.org/communities/worldfair-project
https://doi.org/10.5281/zenodo.7887282
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
open data
chemistry
FAIR data
data interoperability
Cheminformatics
Digital IUPAC
Data Reporting
Guidance
FAIR Chemical Data
WorldFAIR Project (D3.1) Digital recommendations for Chemistry FAIR data policy and practice
info:eu-repo/semantics/report
oai:zenodo.org:10711950
2024-03-11T16:12:35Z
user-fairchemistry
user-worldfair-project
Coles, Simon
Cuadros, Jordi
Herres-Pawlis, Sonja
Kim, Sunghwan
Knight, Nicola
Li, Ye
Scalfani, Vincent
Jolliffe, John
Chalk, Stuart
Munday, Sam
Kroenlein, Ken
McEwen, Leah
Mustafa, Fatima
2024-02-27
<p>The International Union of Pure and Applied Chemistry (IUPAC) has initiated a community project through the WorldFAIR Initiative to develop an online community resource of practical and re-usable training materials that demonstrate how to manage digital data files and content. The overall goal is to get practical tools and tips in the hands of practicing chemists to lower barriers and smooth the adoption of best practices for sharing and re-using FAIR chemical data. </p>
<p>The purpose of this deliverable is to develop a digital web resource that will support various user groups in the chemical sciences and allied fields with training in the FAIR principles and machine-readable chemical data. This "Cookbook" serves as a toolbox of interactive recipes for implementing FAIR at various levels and for various user experience levels, ranging from educators who need demonstration resources for instruction, to students who learn by doing, to practitioners who need a quick orientation on a tool or resource. </p>
<p>This Cookbook is envisioned to serve a variety of users across a wide range of scientific domains and sectors. Commercial, academic, and educational institutions are anticipated to benefit. Researchers and development units, including scientists incorporating machine learning into their research and librarians supporting researchers, would find this resource especially helpful. The Cookbook's broad applicability will be extremely helpful to journal editors, repository curators, systems and software developers, and anyone else handling chemical data.</p>
<p>This report describes an online cookbook platform that can be readily accessed with broadly available online infrastructure and exemplifies the FAIR principles and best practices in cheminformatics. Developing a sustainable infrastructure that invites practical contributions from chemists, data scientists, educators, and students worldwide enables IUPAC to leverage the collective expertise of the community in best practices for managing and reusing chemical data. </p>
<p>The overarching goal of the WorldFAIR Chemistry Work Package (WP03) is to support the use of chemical data standards in research and curation workflows and to enable downstream data reuse through provision of practical direction and resources. Other deliverables developed under the WorldFAIR Chemistry (WP03) case study include a framework that can be used by policymakers and developers of services and tools to support FAIR reporting of chemical data (D3.1 Digital guidance), and a specification for a shared data model for chemical information exchange (D3.3 Utility Services for Chemistry Standards). </p>
<p>WP03 activities are coordinated through IUPAC, the world authority on chemical nomenclature and terminology that constitute a common global language for communicating chemistry. In the context of the formal IUPAC process for reviewing and adopting consensus standards in chemistry, this work should be regarded as provisional guidance. Complete review and adoption of standards through IUPAC to reach the status of “Recommendation,” which has a specific meaning in the IUPAC lexicon, will occur after WP03 is complete. The IUPAC WorldFAIR project thanks all contributors to the original Cookbook project, listed in Appendix 8.1. </p>
<p>This work was supported (in part) by the U.S. National Center for Biotechnology Information of the National Library of Medicine (NLM), U.S. National Institutes of Health.</p>
<p> </p>
<p>Visit WorldFAIR online at http://worldfair-project.eu.</p>
<p>WorldFAIR is funded by the EC HORIZON-WIDERA-2021-ERA-01-41 Coordination and Support Action under Grant Agreement No. 101058393. </p>
<p> </p>
<p> </p>
https://doi.org/10.5281/zenodo.10711950
oai:zenodo.org:10711950
eng
Zenodo
https://zenodo.org/communities/fairchemistry
https://zenodo.org/communities/worldfair-project
https://doi.org/10.5281/zenodo.10711949
info:eu-repo/semantics/openAccess
Creative Commons Attribution 4.0 International
https://creativecommons.org/licenses/by/4.0/legalcode
WorldFAIR
data interoperability
FAIR data
chemistry data
WorldFAIR (D3.2) Training Package: FAIR Chemistry Cookbook
info:eu-repo/semantics/report