Register for our 2025 ChemSpider webinars

Our webinars will showcase current and planned initiatives to develop standards and tools, research infrastructures, and developing cultures to support FAIR chemistry data preparation, publication, and reuse, and explore what’s needed to evolve a better future using chemistry data. Our speakers represent the wider chemistry community, with representatives from academia, industry, as well as national and international initiatives.

Webinar 1: AI in chemistry – Register here

Tuesday September 23rd 2025, 3 pm (BST)

Speakers

  • Jacob Al-Saleem, Data Science Manager, CAS, USA
  • Bea (Birgit) Brown, Research Fellow, Dow Chemical Company, USA
  • Garrison Cottrell, Professor for Computer Science and Engineering, University of California San Diego, USA

Click here to find out more about this webinar.


Webinar 2: Data standards in chemistry – Register here

Tuesday October 21st 2025, 3 pm (BST)

Speakers

  • Robert Hanson, Professor of Chemistry, Emeritus, St. Olaf College, USA  
  • Kamil Dziubek, University Assistant, University of Vienna, Austria 
  • Wendy Patterson, Scientific Director, Beilstein-Institut, Germany

Click here to find out more about this webinar.


Webinar 3: Data management – Register here

Tuesday November 18th 2025, 3 pm (GMT)

Speakers

  • Jonathan Hirst, Professor of Computational Chemistry, University of Nottingham, UK  
  • Kathryn Cowtan, Professor of Chemistry, University of York, UK 
  • Oliver Koepler, Head of Lab Linked Scientific Knowledge, TIB – Leibniz Information Centre for Science and Technology, Germany 

Click here to find out more about this webinar.

 


Sponsored by

Logo for revvity signalsRevvity Signals Software delivers AI-enhanced solutions to accelerate R&D workflows and enable data-driven innovation. Trusted by pharma and biotech, our portfolio includes ChemDraw®, Signals Notebook, Signals One, Signals Synergy, Signals Clinical, and Spotfire®, empowering scientists with predictive analytics, seamless collaboration, and interactive visualizations for groundbreaking discoveries.

 

Supported by

Logo of NFDI4ChemLogo of the Beilstein Institut Digital Discovery logo  International Union of Crystallography logo


About ChemSpider

Explore more than 128 million structures on the ChemSpider database. Including over 200 data sources, ChemSpider is a valuable source of information for chemical scientists working with data.

Freely accessible and comprehensive, this rich source of structure-based chemistry information is a fundamental resource for chemical scientists working with data everywhere.

Explore ChemSpider

Webinar 3: Data management

In this webinar, our panellist will share their thoughts about data management, which tools to use, what standards to follow and how to get everyone involved. We will touch on the value of good data management, as well as benefits of data reuse.

Webinar 3: Data management

Tuesday November 18th 2025, 3 pm (GMT)

Register for our free webinar here.

Speakers

Jonathan Hirst, Professor of Computational Chemistry, University of Nottingham, UK  

Headshot of Jonathan HirstJonathan Hirst is Professor in Computational Chemistry at the University of Nottingham. In 2020, he was awarded a Chair in Emerging Technologies by the Royal Academy of Engineering, focusing on research that will empower the development of next-generation molecules that chemical engineers and chemists make, by using machine learning to augment human decision-making. His tenure as Head of School (2013-2017) saw some significant transformations under his leadership, including the building of the GSK Carbon Neutral Laboratory and a successful bid for an Athena Swan Silver Award. 

Talk title: AI4Green: an open-source ELN for collaboration, data management and sustainability chemistry 

 

Kathryn Cowtan, Professor of Chemistry, University of York, UK 

Headshot of Kathryn CowtanKathryn is an interdisciplinary data scientist working in York Structural Biology Laboratory. She developed software for key steps in the solution of molecular structures from X-ray crystallography data and cryo-electron microscopy. In the last decade Kathryn has also become interested in data analysis problems in climate science. In addition to working with the UK Met Office and other organizations on historical observations and climate model outputs, she has also worked with psychologists and social scientists on understanding and responding to the motivated rejection of climate science. Recently Kathryn has developed a postgraduate taught programme in data science with major emphasis on reducing barriers to participation, especially in the areas of gender and neurodiversity. 

 

Oliver Koepler, Head of Lab Linked Scientific Knowledge, TIB – Leibniz Information Centre for Science and Technology, Germany

Headshot of Oliver KoeplerDr. Oliver Koepler is head of the Lab Linked Scientific Knowledge at TIB – Leibniz Information Centre for Science and Technology, where he leads research and developments at the intersection of chemistry, data science, and knowledge engineering. Since 2005, he has been instrumental in transforming chemical research through digital innovation, developing e-infrastructures and research data management services that support scientists throughout the entire data lifecycle. He is a spokesperson of NFDI4Chem which has developed innovative tools like the SmartLab environment with Chemotion electronic lab notebook, the federation of Data repositories, the Terminology and Search Service that promote FAIR data principles across the chemistry community.

 


Sponsored by

Logo for revvity signalsRevvity Signals Software delivers AI-enhanced solutions to accelerate R&D workflows and enable data-driven innovation. Trusted by pharma and biotech, our portfolio includes ChemDraw®, Signals Notebook, Signals One, Signals Synergy, Signals Clinical, and Spotfire®, empowering scientists with predictive analytics, seamless collaboration, and interactive visualizations for groundbreaking discoveries.

 

Supported by

Logo of NFDI4ChemLogo of the Beilstein Institut Digital Discovery logo  International Union of Crystallography logo


About ChemSpider

Explore more than 128 million structures on the ChemSpider database. Including over 200 data sources, ChemSpider is a valuable source of information for chemical scientists working with data.

Freely accessible and comprehensive, this rich source of structure-based chemistry information is a fundamental resource for chemical scientists working with data everywhere.

Explore ChemSpider

Webinar 2: Data standards in chemistry

In this webinar, our panellist will discuss aspects related to developing and implementing standards, as well as showcasing success stories and how these are accepted by the community and further scientific advances. In addition, we will explore how projects can be supported and what structures are in place to work towards sustainable standards.  

Webinar 2: Data standards in chemistry

Tuesday October 21st 2025, 3 pm (BST)

Register for our free webinar here.

Speakers

Robert Hanson, Professor of Chemistry, Emeritus, St. Olaf College, USA  

 

Kamil Dziubek, University Assistant, University of Vienna, Austria 

 

Wendy Patterson, Scientific Director, Beilstein-Institut, Germany 

 Headshot of Wendy Patterson Wendy Patterson is a member of the Board of Management of the Beilstein-Institut where she serves as Scientific Director. She is also a board member of Crossref and the InChI Trust, in addition to other non-profit organizations serving the community.  The Beilstein-Institut supports the scientific community in communicating and disseminating high-quality information in chemistry and related sciences through open science practices. In addition, they support the scientific community by funding educational and cultural projects. The Beilstein-Institut recently established the Beilstein ChemInfo Labs, a project area supporting community-led digital infrastructure and standards projects in chemistry. 

 


Sponsored by

Logo for revvity signalsRevvity Signals Software delivers AI-enhanced solutions to accelerate R&D workflows and enable data-driven innovation. Trusted by pharma and biotech, our portfolio includes ChemDraw®, Signals Notebook, Signals One, Signals Synergy, Signals Clinical, and Spotfire®, empowering scientists with predictive analytics, seamless collaboration, and interactive visualizations for groundbreaking discoveries.

 

Supported by

Logo of NFDI4ChemLogo of the Beilstein Institut Digital Discovery logo  International Union of Crystallography logo


About ChemSpider

Explore more than 128 million structures on the ChemSpider database. Including over 200 data sources, ChemSpider is a valuable source of information for chemical scientists working with data.

Freely accessible and comprehensive, this rich source of structure-based chemistry information is a fundamental resource for chemical scientists working with data everywhere.

Explore ChemSpider

Webinar 1: AI in chemistry

In this webinar, our panellist will speak about their experience with applying and developing AI. We look forward to exploring our speakers best practise tips and how to successfully work across disciplines.

Webinar 1: AI in chemistry

Tuesday September 23rd 2025, 3 pm (BST)

Register for our free webinar here.

Speakers

Bea (Birgit) Brown, Research Fellow, Dow Chemical Company, USA

 

Garrison Cottrell, Professor for Computer Science and Engineering, University of California San Diego, USA

 

Jacob Al-Saleem, Data Science Manager, CAS, USA 

Headshot of Jacob Al-SaleemDr. Jacob Al-Saleem, a Data Science Manager at CAS, a division of the American Chemical Society, leads a team working to develop novel bioinformatic solutions using artificial intelligence to extract and connect scientific knowledge. He led the data science efforts for a team that developed a heterogeneous knowledge graph-based approach to identify repositionable therapeutics for COVID-19. His knowledge graph work is the foundation for the Life Sciences Knowledge Graph that is featured in CAS BioFinder. Dr. Al-Saleem earned his B.S. in Molecular Genetics and Ph.D. in Molecular Cellular and Developmental Biology from The Ohio State University, where his work focused on the molecular virology of Human T cell Leukemia Viruses.


Sponsored by

Logo for revvity signalsRevvity Signals Software delivers AI-enhanced solutions to accelerate R&D workflows and enable data-driven innovation. Trusted by pharma and biotech, our portfolio includes ChemDraw®, Signals Notebook, Signals One, Signals Synergy, Signals Clinical, and Spotfire®, empowering scientists with predictive analytics, seamless collaboration, and interactive visualizations for groundbreaking discoveries.

 

Supported by

Logo of NFDI4ChemLogo of the Beilstein Institut Digital Discovery logo  International Union of Crystallography logo


About ChemSpider

Explore more than 128 million structures on the ChemSpider database. Including over 200 data sources, ChemSpider is a valuable source of information for chemical scientists working with data.

Freely accessible and comprehensive, this rich source of structure-based chemistry information is a fundamental resource for chemical scientists working with data everywhere.

Explore ChemSpider

2025 ChemSpider webinars

Helping you embrace digital chemistry data with expert insights

Following a successful pilot in 2023 (watch the recordings here), this autumn ChemSpider and the Royal Society of Chemistry are hosting another miniseries of three free, data-themed webinars.

We will showcase current and planned initiatives to develop standards and tools, research infrastructures, and developing cultures to support FAIR chemistry data preparation, publication, and reuse, and explore what’s needed to evolve a better future using chemistry data. Our speakers will represent the wider chemistry community, with representatives from academia, industry, as well as national and international initiatives.

This year we are looking to cover the following topics:

  • Chemistry data and AI
  • Data standards in chemistry
  • Data management

 

Please check back in with us soon to find out more about the webinars, speakers and topics covered in 2025.

 


About ChemSpider

Explore more than 128 million structures on the ChemSpider database. Including over 200 data sources, ChemSpider is a valuable source of information for chemical scientists working with data.

Freely accessible and comprehensive, this rich source of structure-based chemistry information is a fundamental resource for chemical scientists working with data everywhere.

Explore ChemSpider

See the future of ChemSpider

For several months now we have been working hard to rebuild ChemSpider from the ground up. This is redeveloping the technical implementation of the site, as well as a complete reassessment of the website; how it looks, how it works and the data that we present.

We’ve been careful to retain all the familiar features of the site and particularly the records pages, but by looking at the way visitors to the site use the functionality, surveys of users, and user interviews we have made changes to provide a cleaner and simpler interface. We hope this new ChemSpider site, while not a complete copy of the features in the old site, will provide access to all the information that you need in a more intuitive and user-friendly way.

While we continue to refine the new site we have made a preview version of the new interface available as Beta.ChemSpider.com alongside the existing ChemSpider site. Beta.ChemSpider only contains the data for the first 5 million ChemSpider records for the moment. Once we are happy that the new site is ready it will replace the current ChemSpider site.

For the moment the new website is running in parallel to the existing https://chemspider.com site. This allows us to provide you with the ability to try improved design, provide feedback, and should you need to still switch back to the familiar interface. We are still adding functionality and tweaking the data, but your feedback will help us to validate where we have made improvements and where we still need to do more.

 

To try our new site go to: https://beta.chemspider.com/

 

FAQs

 

1. Where is Feature X/Data Y on beta.chemspider.com?

Some record tabs which were based on out-of-date or limited availability data have been retired. Other features like structure searching are yet to be added to the new website as we look for a solution to replace the one currently used on ChemSpider.com.

2. Should I use Beta.ChemSpider?

This a decision for you to make after you’ve tried the site. While we don’t have ChemSpider IDs from 5,000,001 to 129,000,000 in the beta site we have data for many common compounds. Please try it out and decide for yourself.

3. What does beta mean?

It means that things might change on the beta.chemspider.com site, features might be added, removed or temporarily break. We are also working on how we process the data that is loaded in the site and so sometimes the data might change as we reload the data.

4. Can you add Feature A/Data B?

We are always interested in new sources of data and features and welcome any suggestions, it might take some time for us to get to reviewing/implementing these.

5. What about ChemSpider accounts?

For the moment the new website doesn’t need any sign-in to use it, as ChemSpider accounts were not well used. We may have new features in the future that will require a login, but for now we won’t have one.

6. How do I provide feedback?

We want to know what you like or dislike about the new site, please do fill in the in-site surveys/feedback forms, or send an email to chemspider@rsc.org.

ChemSpider data cleanup

In previous posts, we have discussed the automated workflow we use to check new incoming data for structure and synonym errors. These checks allow us to remove the most common types of errors before they are added to the site. However, these filters do not apply to data already in ChemSpider.

Manual curation is an important part of our work. We periodically review the data on our most accessed records, in addition to ad-hoc removal or correction of erroneous data that we or our users notice when using the site. However, there are far too many records and far too much data to clean up using manual curation alone.

Recently we have focused on bulk identification and removal of erroneous data. This work has covered mapping errors and other clearly incorrect values in our experimental property data, correction or removal of malformed synonyms, correction of incorrectly labelled synonyms, and resolution of structure/synonym clashes.

Experimental Properties

We retrieved all 6.3 million experimental properties, text properties, and associated annotations from the ChemSpider database. We then compared the original text of the property as it was written in the original file to how that text was parsed and mapped by our deposition system. This enabled us to identify and correct several types of errors affecting around 2% of the properties in our database:

  • 35,774 experimental property values had been assigned the incorrect unit (e.g. g/L instead of g/mL, °C instead of °F)
  • 2,591 boiling points measured under non-standard pressure did not have this pressure displayed
  • 4,292 densities had their density and temperature values swapped
  •  79,252 miscellaneous erroneous properties and associated annotations were deleted. For example, “white crystals” mapped as melting point, impossibly high melting points or densities, etc.

Synonyms

Synonyms, chemical names, and identifiers are the most abundant type of data on ChemSpider, with a total of more than 446 million synonyms. These synonyms have additional metadata including language labels and flags identifying what type of synonym they are (e.g. CAS number, UNII, INN, trade name).

Simple Checks

We ran a series of regular expression string searches to identify synonyms with incorrect metadata, as well as malformed or otherwise erroneous synonyms.

  • 200,007 synonym type flags added, and 4,766 incorrect flags removed
  • 9,170 synonyms with an incorrect language label identified.
  • 631,697 erroneous synonyms identified, including scrambled characters, properties/units, molecular formulae as synonyms, purity information, or invalid CAS numbers or EC numbers (formerly called EINECS).
  • 922,334 instances of these erroneous synonyms deleted from ChemSpider records.

Structure/Synonym comparison

After identifying and removing these synonym-level errors, we then cross-checked ChemSpider records and their synonyms to identify mismatches. This work included amino acids, nucleic acids, and pharmaceutically acceptable salts.

As a first pass, we compared synonyms to molecular formulae to identify records missing key elements. Examples include synonyms describing a sodium salt when the molecular formula does not contain sodium, or describing an amino acid when the molecular formula contains no nitrogen. A total of 28,194 of these synonym/formula clashes were identified and removed.

For records that passed this initial molecular formula check, we performed a SMARTS comparison to identify chemical structures missing key structural features described in the synonym.  These SMARTS strings were written broadly, with common substitutions allowed to prevent unnecessary removal of valid synonyms from derivative compounds.

In the following examples, the mismatched part of the synonym is highlighted in bold.

Structure

Removed synonym

Chemical structure of sulfur dioxide Sulfate ion
Chemical structure of zolpidem Zolpidem tartrate
Chemical structure of Sodium S-sulfocysteine Sodium S-sulfocysteine hydrate

After identifying these clashes, we manually spot-checked the output to weed out false positives and iterate the SMARTS filters. 101,257 synonym/structure clashes were identified and removed.

These checks included the following categories:

  • Amino acids and their derivatives: 6 formula clashes, 56 structure clashes
  • Nucleic acids, nucleosides, nucleotides: 977 formula clashes, 1,870 structure clashes
  • Halogens: 13,437 formula clashes, 1,256 structure clashes
  • Alkali and alkaline earth metals, and aluminium: 3,586 formula clashes, 56 structure clashes
  • Carboxylic acids and their derivatives: 5,002 formula clashes, 88,501 structure clashes
  • Other pharmaceutically acceptable acids: 3,534 formula clashes, 1,529 structure clashes
  • Amides and amines: 190 formula clashes, 304 structure clashes
  • Deuterates, hydrates, methylbromides: 1,462 formula clashes, 7,685 structure clashes

Get involved

You are the expert in your area of chemistry, so if you see something that doesn’t look quite right please let us know. If the error is confined to a single ChemSpider record, click the “Comment On This Record” box at the top of the affected record and let us know what the problem is. All we need is a sentence describing the error, however the more information you can provide, the better.

For more systemic errors, or in cases where you want to attach supplementary information or corrected chemical structures, please get in touch via email (chemspider@rsc.org).

Webinar 3: Chemistry data: Challenges and opportunities. Watch the recording

We will explore ongoing and planned initiatives developing standards and tools, research infrastructures, and cultures to support FAIR chemistry data as well as its preparation, publication, and reuse.

Webinar 3: Challenges and opportunities

Webinar recorded on 7 December 2023 – watch the recording here 

Speakers

Sonja Herres Pawlis
“How to initiate the cultural change towards digital chemistry” SLIDES
Sonja Herres-Pawlis
Chair of Bioinorganic Chemistry, RWTH Aachen

Samantha Kanza
“How can we combat heterogeneous, unfair and disparate data in digital chemistry? ” SLIDES
Samantha Kanza
Senior Enterprise Fellow, University of Southampton
Pathfinder Lead, Physical Sciences Data Infrastructure (PSDI)

Guy Jones
“How data journals can support (chemistry) data sharing and discovery” SLIDES
Guy Jones
Chief Editor of Scientific Data, Springer Nature


Sponsored by Revvity

Revvity Signals Software, formerly PerkinElmer Informatics, has over three decades of experience providing support for scientific workflows.

logo of Revvity Signals

Our powerful informatics solutions are used in R&D across disciplines from drug discovery to materials development. Now under our Signals Research Suite, our end-to-end SaaS solution integrates workflows to accelerate innovation and help scientists collaborate. In addition, our solution powered by TIBCO® Spotfire® can transform clinical trials.

From our flagship ChemDraw® and E-Notebook applications, to our Signals Research Suite, to our TIBCO® Spotfire® partnership for data analytics, Revvity Signals offers a powerful suite of scientific solutions.

Supported by



 

 

About ChemSpider

Explore more than 128 million structures on the ChemSpider database. Including over 200 data sources, ChemSpider is a valuable source of information for chemical scientists working with data.

Freely accessible and comprehensive, this rich source of structure-based chemistry information is a fundamental resource for chemical scientists working with data everywhere.

Learn more about ChemSpider

Webinar 2: What does the future hold? Watch the recording

We will explore ongoing and planned initiatives developing standards and tools, research infrastructures, and cultures to support FAIR chemistry data as well as its preparation, publication, and reuse.

Webinar 2: What does the future hold?

Webinar recorded on 17 November 2023 – watch the recording here

Speakers

Lynn Kamerlin
“Data explosion in chemistry: what are we going to do with all the data, and what will it do to us?” SLIDES
Lynn Kamerlin
Professor and Georgia Research Alliance Vasser Woolley Chair in Molecular Design, Georgia Tech


“Will an AI win a chemistry Nobel Prize and replace us?” SLIDES
Simon Coles
Professor of Structural Chemistry, University of Southampton

Anna Rulka
“Data sharing at the RSC” SLIDES
May Copsey
Executive Editor, Chemical Science, RSC
Anna Rulka
Executive Editor, Digital Discovery, RSC


Sponsored by Revvity

Revvity Signals Software, formerly PerkinElmer Informatics, has over three decades of experience providing support for scientific workflows.

logo of Revvity Signals

Our powerful informatics solutions are used in R&D across disciplines from drug discovery to materials development. Now under our Signals Research Suite, our end-to-end SaaS solution integrates workflows to accelerate innovation and help scientists collaborate. In addition, our solution powered by TIBCO® Spotfire® can transform clinical trials.

From our flagship ChemDraw® and E-Notebook applications, to our Signals Research Suite, to our TIBCO® Spotfire® partnership for data analytics, Revvity Signals offers a powerful suite of scientific solutions.

Supported by



 

 

About ChemSpider

Explore more than 128 million structures on the ChemSpider database. Including over 200 data sources, ChemSpider is a valuable source of information for chemical scientists working with data.

Freely accessible and comprehensive, this rich source of structure-based chemistry information is a fundamental resource for chemical scientists working with data everywhere.

Learn more about ChemSpider

Webinar 1: Where are we with digital chemistry data? Watch the recording

 

 

These webinars will explore how digital chemistry data is enabling research – existing models, current challenges and exemplars, and what’s needed to evolve towards a better future using chemistry data.

We will focus on how data is enabling research – existing models, current challenges and exemplars, and what’s needed to evolve a better future using chemistry data.

Webinar 1: Where are we with digital chemistry data?

Webinar recorded on 17 October 2023 – watch the recording here.

Speakers

Leah McEwen
“WANTED: standard notation for reusable chemical data” SLIDES
Leah McEwen
Chemistry Librarian, Cornell University

Kevin Jablonka
Kevin Jablonka
Research Group Leader, University of Jena

Pierre Morieux

Pierre Morieux
Chemistry Product Marketing Manager, Revvity Signals

 


Sponsored by Revvity

Revvity Signals Software, formerly PerkinElmer Informatics, has over three decades of experience providing support for scientific workflows.

logo of Revvity Signals

Our powerful informatics solutions are used in R&D across disciplines from drug discovery to materials development. Now under our Signals Research Suite, our end-to-end SaaS solution integrates workflows to accelerate innovation and help scientists collaborate. In addition, our solution powered by TIBCO® Spotfire® can transform clinical trials.

From our flagship ChemDraw® and E-Notebook applications, to our Signals Research Suite, to our TIBCO® Spotfire® partnership for data analytics, Revvity Signals offers a powerful suite of scientific solutions.

Supported by


 

About ChemSpider

Explore more than 128 million structures on the ChemSpider database. Including over 200 data sources, ChemSpider is a valuable source of information for chemical scientists working with data.

Freely accessible and comprehensive, this rich source of structure-based chemistry information is a fundamental resource for chemical scientists working with data everywhere.

Learn more about ChemSpider