Royal Society of Chemistry National Database Service

The RSC have produced a series of webinars about the databases which you can find on youtube:
http://www.youtube.com/user/ChemDatabaseService?feature=watch
I’ve attended 4 of them and will tell you very briefly what the databases are for:

SPRESI is a structure and reaction database for organic chemists. It contains 5.52 million molecules and 4.26 million reactions extracted from the literature by VINITI (USSR) from 1974. You can search by name, structure or formula. It looks good for searching for named reactions and there’s a nice synthesis planner tool. It isn’t as comprehensive as SciFinder (72 million molecules) and doesn’t include organometallic compounds but it’s worth a look.
ARChem is another tool for the synthetic organic chemist. It takes a database of reactions and uses it to generate a set of rules for finding synthetic pathways. In this case, the database used is the RSC’s ‘Methods in Organic Synthesis’. This is quite a small source with about 44,000 mapped reactions, so there are limitations to what it can do. It’s trying to solve a problem that you get with the bigger databases: there are often lots of ways to synthesise a compound but little to help you find the best/most appropriate. Note that each institution has a quota of searches on this database according to the size of the institution and if all the quota is used up it won’t work. We haven’t been sent any quotas but I’m told that the average is 100: please let me know if it stops working. Don’t be afraid to try it out though, if you are looking for a synthetic pathway.

ACDiLab2 is a potential replacement for some of the features we used to get on ChemBioDraw. You can search by compound name or structure (draw or import). It contains experimental property data from the literature and predicted data, including spectra and log P. For the experimental data, I was told that each data point is manually checked and that ACD labs have ‘cleaned up’ many spectra that were incorrectly assigned in the literature.

Chemicalize is a free web application where you can type in a URL and it will augment the web page, pulling out any chemical structures. It will do the same for PDF files. It has an underlying database primarily sourced from free patents online, but 7% come from Wikipedia.

I’m planning to do a training session on the RSC databases on 13th December, 10:15-12:05 in the Library level 1 training room. It will be an overview of the databases with time to try them out. Postgraduate students will be able to register via the central PG skills timetable (once the new timetable is ready) but staff are welcome to come along too.

Access the databases via the Library web page:
http://www.bath.ac.uk/library/subjects/chem/index.html

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