Written and maintained by CASRAI Editorial Board
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Chemists who need a reference NMR, IR, Raman, UV-Vis or mass spectrum for an organic compound usually reach one of three resources: SDBS (run by AIST in Japan), SpectraBase (operated by Wiley) or the NIST Chemistry WebBook. This guide compares what each one is, who operates it and how it can be searched, using what each operator states on its own pages (checked 2026-11-07), and adds practical advice on citing reference spectra in a research record.
What an organic spectroscopy database is
An organic spectroscopy database is a searchable collection of reference spectra for organic compounds. You look up a compound by name or identifier and compare the stored spectrum with one you measured, or with the spectrum you expect. A reference spectrum supports identification and interpretation; it does not replace measuring your own sample under documented conditions.
SDBS: Spectral Database for Organic Compounds
Who runs it and what it covers
SDBS is organized by AIST, the National Institute of Advanced Industrial Science and Technology in Japan, and its landing page describes it as a free site. The credits page lists contributors for NMR, mass spectra (MS), ESR, IR and Raman data, and the content is copyrighted by AIST. Record counts, usage limits and citation wording are not given on the landing page, so read the terms of use and any citation request on the SDBS site itself before reusing spectra.
Where to find it
The database is reached from its AIST landing page at sdbs.db.aist.go.jp. Search options are described on the SDBS site itself.
SpectraBase
SpectraBase is operated by Wiley, whose name appears in the site footer. Its home page advertises quick access to millions of NMR, IR, Raman, UV-Vis and mass spectra, and says you can search by compound name, InChI, InChIKey, CAS Registry Number or by drawing a structure. The site has sign-in and subscription-management links and subscription plans. Check the plan details on the site to see which features are free and which require a plan before relying on it for a particular spectrum type.
NIST Chemistry WebBook
The NIST Chemistry WebBook is NIST Standard Reference Database 69. Its infrared data include Coblentz Society evaluated reference spectra, IARPA/PNNL data, a Quantitative Infrared Database and terahertz data. Mass and IR spectra come from the NIST Mass Spectrometry Data Center, and there is a UV/Vis collection. You can search by formula, name, IUPAC identifier (InChI or InChIKey), CAS Registry Number, reaction, author or structure. The General Editor is Peter J. Linstrom, and the database has the DOI 10.18434/T4D303 with a Citation Guide. NIST states that it makes no warranty that the data are error-free and reserves the right to charge for access in the future.
Side-by-side comparison
| Resource | Operator | Spectrum types stated by the operator | Search keys stated | Access model stated |
|---|---|---|---|---|
| SDBS | AIST (Japan) | NMR, MS, ESR, IR, Raman (credits list) | See the SDBS site | Described as a free site; read its terms |
| SpectraBase | Wiley | NMR, IR, Raman, UV-Vis, mass | Name, InChI, InChIKey, CAS RN, drawn structure | Subscription plans offered; check which features are free |
| NIST Chemistry WebBook | NIST (SRD 69) | IR, mass, UV/Vis | Formula, name, InChI/InChIKey, CAS RN, reaction, author, structure | Open to use; NIST reserves the right to charge in future |
Strengths and limits
- SDBS lists ESR and Raman alongside NMR, MS and IR in its credits, which the WebBook’s stated scope does not, and is run by a public research institute.
- SpectraBase states search by name, InChI, InChIKey, CAS RN or drawn structure, but sits within a commercial publisher’s subscription model.
- The NIST WebBook is the one with a DOI and a Citation Guide, which makes it the easiest to cite precisely; its stated scope for spectra is IR, mass and UV/Vis.
- For all three, reference spectra were recorded under specific conditions (solvent, phase, instrument). Differences from your own conditions are normal and are an editorial point of caution, not a defect.
Practice: using and citing reference spectra
These points are editorial guidance, not requirements from any of the operators.
- Search by InChIKey or CAS Registry Number where the resource accepts them; names have synonyms, identifiers do not.
- In your lab notebook or methods record, note the database, the record you used and the date you accessed it. Cite the NIST WebBook using its DOI and Citation Guide.
- Record your own measurement conditions beside any comparison so a reader can judge differences in solvent, concentration or phase.
- Treat a database match as supporting evidence for assignment, alongside your own data.
For interpretation after you find a reference spectrum, see the guides on the IR functional-group frequency table, NMR spectrometers, the FTIR spectrophotometer, mass spectral fragmentation rules and NIST mass spectral library match factors.
FAQ
Is there a free organic spectroscopy database?
SDBS describes itself as a free site, and the NIST WebBook is openly available, though NIST reserves the right to charge in future. SpectraBase offers subscription plans. Check each operator’s current terms.
Where can I find free NMR or IR spectra for organic compounds?
SDBS lists NMR and IR contributors, and the NIST WebBook provides IR spectra including Coblentz Society evaluated reference spectra. The WebBook lists IR, mass and UV/Vis spectra rather than NMR.
How do I cite a spectrum from the NIST WebBook?
NIST provides a DOI (10.18434/T4D303) and a Citation Guide on the WebBook site; follow that guide and record your access date.
Can I search by structure?
SpectraBase and the NIST WebBook both state that structure search is available.
Sources
- AIST, Spectral Database for Organic Compounds (SDBS), landing page: https://sdbs.db.aist.go.jp/sdbs/cgi-bin/cre_index.cgi, checked 2026-11-07.
- Wiley, SpectraBase home page: https://spectrabase.com/, checked 2026-11-07.
- NIST, Chemistry WebBook, SRD 69: https://webbook.nist.gov/chemistry/, checked 2026-11-07.
