Sixty-Four Free Chemistry Databases Part 10: Spectral Database of Organic Compounds
Today's installment in a continuing series about free chemistry databases and services on the Web brings us to the Spectral Database of Organic Compounds (SDBS). From the site's introduction:
SDBS is an integrated spectral database system for organic compounds,which includes 6 different types of spectra under a directory of the compounds. The six spectra are as follows, an electron impact Mass spectrum (EI-MS), a Fourier transform infrared spectrum (FT-IR), a 1H nuclear magnetic resonance (NMR) spectrum, a 13C NMR spectrum, a laser Raman spectrum, and an electron spin resonance (ESR) spectrum. ... The numbers of the data present at the end of March, 2009 were as follows.
Compounds: ca 33500 compounds updated MS: ca 24200 spectra updated 1H NMR: ca 14800 spectra updated 13C NMR: ca 13100 spectra updated FT-IR: ca 51600 spectra updated Raman: ca 3500 spectra ESR: ca 2500 spectra
Most of the spectra contained in SDBS were recorded at the National Metrology Institute of Japan (NMIJ).
The main focus of SDBS is a search interface through which users can query by compound name, molecular, formula, atoms present and peak shifts. The interface is simple, intuitive, and fast. For example, entering "89" into the "13C NMR Shift" field gave a listing of over 130 compounds, one of which was ethyl benzoylacetate.
The data contained in SDBS appear to be the product of an intensive curation and collection effort. For example, many of the results I saw contained mass spectral data as well as both carbon and proton spectra. Peaks for all spectra I found were assigned.
It's somewhat difficult to get an idea of the scope of this database. With just under 34,000 compounds, it obviously can't be comprehensive. But how are new compounds selected for inclusion? What kinds of compounds are unlikely to be found here?
The quality of the data presented in SDBS make it noteworthy in our survey. For free spectral data on a variety of organic compounds, SDBS makes an excellent resource.
Kudos
- Simple, fast user interface and search.
- Consistent, high standards for data curation.
Ideas for Improvement
- Add global navigation. Current navigation system makes it difficult to return to the main search page, for example.
- Exact structure search, browse by structure, and browse by category - in case name or CAS number for compound is unknown.
- RSS feed to keep users updated of new additions.
- Enable download of spectral data in JCAMP-DX format.
I've contacted the SDBS on a number of occasions asking to integrate to ChemSPider (depositing the structures and linking out to their database). I can't even get a response. It's a useful resource and one I'd like to connect to.
@Tony, I'm not sure what role this might play, but it seems as if SDBS is text- and graphics-only, i.e., no chemical structures. It might be that they simply can't see the advantage and even if they did, don't have the means to act on your invite.
Seems like something that might apply to many services - could be an opportunity.
This is pure speculation on my part, though.
bffixed