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See the future of ChemSpider

18 Jan 2024

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Some record tabs which were based on out-of-date or limited availability data have been retired.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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Introduction to the new ChemSpider website

21 May 2015

Blog post written by David Sharpe.

The ChemSpider team at the Royal Society of Chemistry is proud to announce that our new look ChemSpider website has been launched. As discussed in our last post one of the key features of this new design is to make ChemSpider work on as many devices (from desktops to mobile phones).

The ChemSpider homepage as it might appear on a desktop computer (left) and a mobile phone (right)

As the screenshots above illustrate, the difference in size, shape and the method of interacting with the page means the view of the website that you need is very different between devices. The nature of a responsive website design also means that some of the screenshots that we provide might be a little different from the view that you see when accessing the site, however the variances should be clear. We hope this results in an experience where usability and readability are not sacrificed for functionality.

What has changed? … and what has stayed the same?

To start with the things that have stayed the same: ChemSpider is still based on the same quality-data and provides mechanisms for users to supply and curate data. We also haven’t changed how the search queries work, so searches that you ran previously should still return the same results.

The key changes

1. The new page header

We’ve moved all of the old menu items into a bar at the very top of every page (1), we also display a search bar just above the main page content (2). On smaller displays you will see icons for the Quick search box, Sign In and Help items, all other options can be found under the ‘hamburger’ symbol (3).

Comparison of the ChemSpider page header on large and small screens

2. Shorter record pages

One of the biggest challenges of making ChemSpider work on a mobile is how to display all of the information that we have on a much smaller screen. I think that our solution will actually make ChemSpider better for everyone – regardless of how they view the site.

Previously, a ChemSpider record was one big long page that had basic details about the chemical structure at the top of the page, followed by a number of infoboxes that could be opened or closed and also re-ordered. This worked fine in most cases but led to situations where you had to do lots of scrolling up and down, and might not be able to spot the infobox that you were looking for. Now, we still show some information about the chemical structure at the top of the page (1) but, below that there is a single pane (2) which contains tabs (3) that allow you to select the section of the record that you wish to display. This means that it is always easy to look at some information and see the structure to which it relates.

The new page layout consists of a Compound header (1) and a Pane (2) diplaying the contents of the infotabs (3)

3. No Java, No worries

Many browsers no longer support Java applets. Good Java-free versions of chemistry tools have really started to take off in the last 18 months and the time was right to start the switch over. This means that the site now incorporates JSmol – enabling 3D structure view, CIF viewer and NMR/IR/MS spectra display as well as Ketcher and Elemental for structure input/editing.

4. Structure searches simplified

Previously, creating a structure search was a bit of a pain as you had to: open the structure editor in a pop-up, draw your structure, and then save it back into the searches pages – now our structure editors are embedded into the interface, cutting down the number of steps needed to get to your results and making it easier to tweak searches.

One particularly useful feature for anyone accessing the site on a tablet or mobile phone is the Convert Structure tab which can be used to load in a complex structure as a basis for a search, for instance using “dibenzylamine” in the structure conversion gives a structure that can be quickly elaborated to the Simpkins’ chiral base precursor amine shown in the the screenshot.

What’s next?

Hold on a moment there! We’ve only just got all of these great features into the site! I’m joking, but we will be spending time tweaking and perfecting the new design. We will then be able to focus on further development, if I were to speculate – I’d suggest that we will look at more (non-Java) tools that can be incorporated into the site to give a better experience, and new methods of improving the quality of data in our records.

In the meantime, please explore the site and do email us at chemspider-at-rsc.org to let us know what you think of the new site.

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What’s new with ChemSpider?

15 May 2015

Blog post written by David Sharpe.

Subscribers to this blog might have noticed that we’ve been a bit quiet of late. I want to assure that this doesn’t mean that we have been resting on our laurels. In fact we have been working on a whole host of improvements to ChemSpider – improving our infrastructure, developing ways to increase data quality and designing a new layout for our records.

We will discuss both the data quality work and the website redesign work in more detail in separate posts but ahead of the release of the new website design I want to provide some insight into what to expect when the changes go live.

Why are we changing the site now?

Well there are quite a few reasons:

Primarily, we need to have a site that meets the standards of the modern internet. This means that the site needs to be usable not only on a desktop computer but also on a tablet or a mobile phone. This is often referred to as responsive web design
ChemSpider has always had records that are full of lots of rich and varied types of information – which poses a challenge when it comes to presenting that information so that it is discoverable and easy to understand once found. We hope that the new layout will present data in an intuitive and clear way that will provide a better experience for everyone.
We need to move away from technologies that are not supported by the widely used browsers. Java-based tools have been an issue for users on certain platforms for a while and this is only going to get worse. For a long time we have provided non-Java structure editors alongside the Java tools (the current version of the site incorporates Elemental and Ketcher for structure drawing. This release will see the adoption of JSmol to enable 3D structure view and Spectra display widgets for devices that don’t support Java . At this time we are providing both Java and non-Java solutions but expect to phase out Java applets in the near future.
Improve the integration of ChemSpider with the wider Royal Society of Chemistry web family

Will there be any more changes to how the site works?

There will certainly be some changes to some aspects of the site due to: user feedback and bug fixes. We also what to look at how we can make more complex interfaces such as Advanced Search more usable, but we hope that there won’t be any major changes to the site.

Will all of the features that you use still be accessible?

In the main, the answer to this is; Yes! It might be that they now appear slightly differently or be accessible through a different interface. There are 2 caveats:

When accessing the site on mobile devices

The layout of a page on the smaller screens and tablets often needs to be different – wherever possible this is achieved by rearranging the elements of the page and adding new controls. But for some parts of the ChemSpider interface we realised that there wasn’t a good way to display all of the data and the only solution was not to show that part of the page on these smaller screens.
Removed features

There are a couple of features (such as the Print button) which we felt were no longer relevant in the new design or need to be redesigned to make them more usable.

When will the new site be launched?

We hope that the new site will be ready to release within the next week.

How will the changes affect you?

We hope that the transition will be smooth for everyone. Once the new design goes live you might need to refresh/clear your Browser Cache. The new design does require a modern browser with a good support of the HTML 5 specification. We will try to ensure that the site is usable on as wide a range of browsers and platforms as possible but expect that the site will not work well in older browsers such as IE7.

Will it still be possible to access the site using the old interface?

Unfortunately, the old interface will not be available alongside the new one.

How will you be able to provide feedback on the new design?

The best way to provide feedback will be to email us at chemspider-at-rsc.org

Keep an eye out for the new design – when it is made live we will write a blog post about the changes.

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Recent Improvements to ChemSpider Search (part 2)

21 Jun 2013

Last time we told you about a number of improvements we have added to ChemSpider in the recent site updates, including combined substructure and properties search and searching by molecular formula ranges. As promised, this time we will cover how to search by properties like melting point or appearance.

Searching by Supplementary Information

Until now, although you could view properties when you were already on a record, there was no way to search by melting point, refractive index, appearance or bioactivity. This update has implemented a new search interface which allows you to search this data. You can now find compounds that are reported as being isolated from yeast, or compounds with a melting point of 32-35 °C.

There are 2 main parts to our Supplementary search interface.

Text Properties Search

Text properties include appearance, chemical class, drug status, or safety data. You can search any of these properties by using key words. When you start typing, a number of suggested search terms will appear, which can help you narrow down what search term to use.

You can also use wild cards by entering *, which can give you a little more flexibility in your search term – so if your unknown is a blue, crystalline material a search for “Blue crystal*” will turn up all records which mention the word “blue”, as well as any word beginning with “crystal” (such as crystals or crystalline).

Numeric Properties Search

Numeric properties include physical properties like experimental or predicted boiling point, optical rotation, or LogP. Since we draw data from a wide range of data sources, not all of this information is sent to us in the same format or with the units depicted the same way. In order to make it possible for you to search across all the properties in our database no matter how it was supplied to us, we have done a lot of background work on tidying up and standardizing this data.

All numeric properties can be searched using min/max or with a +/- range and the search term can be entered in a variety of units – eg. Fahrenheit or Celsius for temperature, or psi or mmHg for pressure. Because the boiling point of a material is dependent at the pressure at which the measurement is made and not all boiling points are measured at atmospheric pressure we have created a feature that attempts to compensate for this. It uses the Clausius-Clapeyron equation to create estimated (standardised) boiling points for searching, please remember this when looking at your results.

As you can see, you are able to search on a wide variety of experimental properties, including boiling point, LogP, melting point, specific gravity and solubility. Please note that although many of the more common compounds have some properties, these properties are only available on a subset of our records – so if you do not get a result on a property search, it might be that we haven’t added that information yet.

Hopefully this gives you a good idea of the improvements we’ve made to ChemSpider search, and how these new features make it easier than ever to find what you are looking for. See the following post for a case study that showcases several of the new features covered in these posts.

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Recent Improvements to ChemSpider Search (part 1)

13 Jun 2013

We recently published an update to the ChemSpider website which, in addition to fixing a number of bugs, has added some useful new features. Three of these features are highlighted in this post – one which you might have noticed already, and two which you may not have discovered yet.

Auto-Complete

We have reinstated the auto-complete feature on the ChemSpider homepage. Now, when you begin typing in the search box, ChemSpider makes suggestions based on what you have typed. This makes it easier than ever to find what you are looking for – even if you aren’t quite sure how to spell it.

Combined Structure/Property Searches

People frequently ask if there is a way to search substructure and other properties like molecular weight or molecular formula at the same time. This update now makes it possible to perform this kind of combined search from our improved Advanced Search page.

E.g. If you are interested in finding compounds which are structurally similar to Valium, you can enter a benzodiazepinone substructure and restrict it to compounds with a molecular weight of 275-325.

This search then returns Valium along with other similar drugs like clonazepam, nitrazepam and lorazepam.

There are many other search options that can be combined with a substructure/similarity search so look at the Advanced Search page and have a play.

Molecular Formula Range Searching

You can also search a range of molecular formulae at once. To specify the range for a given element, put the range in parentheses after the element. E.g. C7H(10-12)O(0-1) would return all compounds containing exactly 7 carbons and between 10 to 12 hydrogens and which may or may not contain an oxygen. This type of search can be performed from the Simple Search page, as part of an Advanced Search or from the ChemSpider homepage.

Best of all, this can be combined with any of the other search parameters on the Advanced Search page including the substructure search. For example, if you wanted to find polychlorinated biphenyls containing at least three Chlorines you could perform a substructure search for a biphenyl with a molecular formula of C12H(0-7)Cl(3-10).

In our next post, we will cover some new ways you can search by properties that are stored in our records such as melting point, density, etc.

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