October 30, 2008

Finding Chemical Information – Royal Society of Chemistry seminar

Writing about web page http://www.rsc.org/Membership/Networking/InterestGroups/CICAG/meetings.asp

Yesterday I found myself at the Royal Society of Chemistry at a seminar on Finding Chemical Information. (My manager had planned to go but something came up at the last minute and I went in her place).

There were 7 presentations, and 30 atendees so I will make no attempt to cover any detail of the content here, but there were some basic principles which were very useful and the day made me wonder if there are additional services we could offer from the Library to support Chemists at Warwick.

The basic idea behind the course was that often Chemists are looking for specific quantitative information on a given chemical (boiling point, mass, etc) or perhaps information on reactions which create this chemical, or industrial uses for it, or processes which require it. (The focus was not on searching for bibliographic information). The chemical you are looking for may be one that has many different names registered with many different companies and may therefore be difficult to track down. Or it may be easy to find information from one country, but the same chemical may be marketed under a different name in another part of the world, where it is used in a different way, and so on.

To make it extra difficult, there are various options for searching for chemicals in other ways, such as by typing a chemical formula into a search, but there is no real standardised method for putting the formulas together, especially for complex molecules, or newly created chemicals, so you may still be missing synonyms (sic) in your search.

So, what can we do to find the information?

The idea discussed at yesterdays seminar was using the chemical structure itself as a search term. There are packages available which allow you to draw the chemical structure of a substance and then search for that structure in a database of chemical information. In the collection of resources being discussed the results from the structure search would then give you a registry number for the chemical which can then be used as a search term across a number of other chemical information databases (including some bibliographic services).

Warwick does subscribe to some of the services discussed, but they are not tools I have used or ever been asked about by our users. I do think this could be a useful skill to have and to promote to the department once we have conquered it. I have a meeting coming up with the Science Team leader to discuss possibilities.

Does anyone receive and deal with this type of chemical query?

What software do you use?

How easy or complex do you find it?


- 4 comments by 1 or more people Not publicly viewable

  1. Sue

    I am aware that sometimes it may appear that I’ve got a favourite but in reality I like the physicist and the chemist the same amount, it’s just in different ways and for different character traits. It’s horses for courses really. When I say like, I mean love as well (though there’s nothing wrong with liking someone even if they’re closely related.)

    30 Oct 2008, 12:28

  2. Ken

    Hey you,

    I don’t know this field or the database you are referring to, but here’s a suggestion. Drawing an entire molecule could be a tedious process, especially if it were particularly long. If done correctly, it would have a very high probability of a correct match but the trade-off would be data entry time. If you are a person capable of drawing the molecule, you must necessarily know the kind and number of each atom and the molecule’s structure. Entering the number of each kind into a search would get you a finite list of potential matches, much longer of course for every atom added the list. However you might restrict the results by such controls as: molecule shape (string, ring, forked, etc), terminal atoms, and specific molecular sequences (like word strings in quotes in a traditional search). The shape field would require a controlled vocabulary but that could probably be managed with a drop-down bar. I’d be curious to see if this were faster than constructing a model of the entire molecule.

    It may also be interesting for researchers to see the unexpected results of their search, kind of like cheating at online scrabble with an anagram program.

    You might also want to look at the databases used in the fine arts to find specific paintings and sculptures. A different problem with far larger vocabulary concerns, but still fundamentally the same problem.

    Ah, the things you do in order to avoid working on a dissertation

    24 Nov 2008, 06:51

  3. Genevieve Williams

    At my library we subscribe to SciFinder Scholar, which includes structure searching as a search option. Among other things, you can, as Ken says, draw the structure you’re looking for. But you can also search on a name and it will cross-reference to other names, commercial suppliers, give you the registry number, and so forth. It’s pretty powerful.

    I don’t do a lot of structure searching; our faculty do more, and I know that they teach this to their students (as well as how to use STN, a resource I should know better than I do). I think, though, that a resource meant for chemists is going to include ways of doing this.

    SciFinder has its own tutorials on using its products; it might be worth seeing if whichever resources you subscribe to do as well, so you can learn more about how it works.

    24 Nov 2008, 21:03

  4. Katharine Widdows

    Hi Ken and Genevieve,

    Many thanks for your comments. This is certainly something I would like to know more about. We do have a University subscription to SciFinder Scholar, and in the New year I will have a look at the tutorials.

    Because I never get asked about this it is not something that would have crossed my mind if I hadn’t attended that seminar. I assume this is something that the department uses and teaches to students, but my curiosity has been aroused, and I am going to look into it more when time allows.

    06 Dec 2008, 16:49


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