2025 ChemSpider webinars

16 May 2025

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

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See the future of ChemSpider

18 Jan 2024

By sharped.

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.

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ChemSpider data cleanup

15 Dec 2023

By Susan Richardson.

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
	Sulfate ion
	Zolpidem tartrate
	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).

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

18 Nov 2023

By Richard Kidd.

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

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

“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)

“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.

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

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

17 Oct 2023

By Richard Kidd.

Webinar 2: What does the future hold?

Webinar recorded on 17 November 2023 – watch the recording here

Speakers

“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

“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.

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

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

09 Oct 2023

By Richard Kidd.

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

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

Kevin Jablonka
Research Group Leader, University of Jena

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.

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

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ChemSpider webinars – helping you embrace digital chemistry data with expert insights

22 Sep 2023

By Richard Kidd.

How can you learn about chemistry data trends and best practices happening right now? Elevate your knowledge for future success with leading experts in our three-part webinar series.

The webinar series will focus on how data is enabling research – the current challenges and examples and how a better future can be created using chemistry data. It will showcase current and planned initiatives to develop standards and tools, research infrastructures, and developing cultures to support Findable Accessible Interoperable Reusable (FAIR) chemistry data preparation, publication and reuse.

Elevate your data practices

Created as a free, three-part series for chemical scientists working with data, learn more about chemistry data today, what the future holds, and the current challenges and opportunities of digital chemistry data. Make the most of this opportunity to discover insights from the experts in the field – register for all three webinars.

Recordings of all webinars are available here

Webinar 1: Where are we with digital chemistry data?

Held on 17 October 2023.

Speakers

“Wanted – standard notation for reusable chemistry data” SLIDES
Leah McEwen
Chemistry Librarian, Cornell University

Kevin Jablonka
Research Group Leader, University of Jena

Pierre Morieux
Chemistry Product Marketing Manager, Revvity Signals

Webinar 2: What does the future hold?

Held on 17 November 2023

Speakers

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

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

Webinar 3: Challenges and opportunities

7 December 2023

Speakers

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

“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)

“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.

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

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Tips and tricks: generating machine-readable structural data from a structure

08 Nov 2019

By Susan Richardson.

Interested in making your article more discoverable and usable? As a reader, you have probably spent a lot of time re-drawing structures from an image in a PDF, or have struggled to find all relevant articles because your compound of interest is called by different names in different articles (IUPAC name, trivial name, registry number, drug development ID, generic name, brand name, revised trivial name etc etc etc…).

If you’re already drawing a structure for an article you are preparing to submit, it only takes a few seconds to generate machine-readable mol files or structure identifiers like SMILES or InChI. Including these files or identifiers in your article or supplementary information helps make your article indexable and structure-searchable, and is a great way to make your article stand out.

Save as MOL file

All major structure drawing packages can save structures as MOL files. They generally follow the same steps:

Choose File > Save As from the top menu OR press Ctrl+Shift+S.

Select “MDL Molfile”, “MDL SDFile”, or “.mol” or “.sdf” in the dropdown.

Please note: There may be more than one molfile format listed in the dropdown. If there is more than one option, please be aware that V2000 mol format is more common and is supported by all cheminformatics software packages. The V3000 mol file has some extra features, but is not universally supported, so it is advised that you use V2000 mol format to ensure maximum interoperability.

Copy as SMILES or InChI

Start by selecting the structure you would like to copy as SMILES or InChI.

Avogadro

From the top menu, choose Edit > Copy As > SMILES or InChI

ChemDoodle

From the top menu, choose Edit > Copy As > Daylight SMILES or IUPAC InChI

To copy as SMILES, press Ctrl+Alt+C

ChemDraw

From the top menu, choose Edit > Copy As > SMILES or InChI

Right click, and choose Molecule > Copy As > SMILES or InChI

To copy as SMILES, press Alt+Ctrl+C

ChemSketch

From the top menu, choose Tools > Generate > SMILES Notation or InChI for Structure

MarvinSketch

Press Ctrl+K, then select SMILES or InChI from the Copy As pop-up

From the top menu, choose Edit > Copy As and select SMILES or InChI from the pop-up

To copy as SMILES, press Ctrl+L

Finally, paste your SMILES or InChI into your document or spreadsheet.

The less time we have to spend re-drawing structures from pdfs, the more time we can devote to doing science. Luckily, it really couldn’t be quicker or easier to improve the discoverability and reusability of your article by including machine-readable structure files or identifiers. Let’s work together to make chemistry articles easier to find and use.

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ChemSpider Mobile app

28 Oct 2019

By Susan Richardson.

ChemSpider Mobile was an app developed by Molecular Materials Informatics Inc¹ on behalf of the Royal Society of Chemistry to allow users to explore the benefits of ChemSpider on mobile devices. Since its launch we have made improvements to ChemSpider.com, including responsive design elements to allow it to work better on smart phones and tablets² and upgrades to the ChemSpider web services³ that power it. As a result of these developments we felt it was timely to review the community’s need for the app and have taken the decision to discontinue support for the services that power the app from 31^st October. We would like to thank everyone who used and provided feedback on the app to aid its development and encourage you to switch to using ChemSpider.com for future mobile use.

1. http://molmatinf.com/

2. http://blogs.rsc.org/chemspider/2015/05/21/introduction-to-the-new-chemspider-website/

3. https://developer.rsc.org/

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Chemical Validation and Standardization Platform (CVSP)

30 Nov 2018

By Mark Archibald.

The Chemical Validation and Standardization Platform (CVSP)¹ was developed during the Open PHACTS IMI project² to process chemical structure files through tested validation and standardization protocols. The aim was to provide the community with rigorous analysis of their chemical structure files to ensure that data released into the public domain via online databases was pre-validated. The online CVSP site provided a useful means to test the rulesets and allow users to validate their structure files, but the standalone website was taken offline in November 2018. As a legacy, the codebase and ruleset has been evolved and applied to the ChemSpider deposition system at deposit.chemspider.com³ and the community discussions around appropriate standardisation of chemical structure files continue. The original code is also available from GitHub.⁴

The Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasets, J. Cheminf., 2015, 7:30, https://doi.org/10.1186/s13321-015-0072-8
https://www.openphacts.org
https://deposit.chemspider.com/
https://github.com/openphacts/ops-crs/tree/master/CVSP

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Helping you embrace digital chemistry data with expert insights

About ChemSpider

FAQs

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

2. Should I use Beta.ChemSpider?

3. What does beta mean?

4. Can you add Feature A/Data B?

5. What about ChemSpider accounts?

6. How do I provide feedback?

Experimental Properties

Synonyms

Simple Checks

Structure/Synonym comparison

Structure

Removed synonym

Get involved

Webinar 3: Challenges and opportunities

Speakers

Sponsored by Revvity

Supported by

About ChemSpider

Webinar 2: What does the future hold?

Speakers

Sponsored by Revvity

Supported by

About ChemSpider

Webinar 1: Where are we with digital chemistry data?

Speakers

Sponsored by Revvity

Supported by

About ChemSpider

Elevate your data practices

Recordings of all webinars are available here

Webinar 1: Where are we with digital chemistry data?

Held on 17 October 2023.

Speakers

Webinar 2: What does the future hold?

Held on 17 November 2023

Speakers

Webinar 3: Challenges and opportunities

7 December 2023

Speakers

Sponsored by Revvity

Supported by

About ChemSpider

Save as MOL file

Copy as SMILES or InChI

Avogadro

ChemDoodle

ChemDraw

ChemSketch

MarvinSketch

Meta