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Finding Chemical Spectra and Spectral Data

Searching the Literature for Spectral Information

Finding the desired spectral information for a compound of interest often requires you to search the chemical literature, since only a tiny fraction of known compounds (mostly organic) can be found in printed and online spectra compilations.

Reaxys (Beilstein and Gmelin) U.T. restricted star organics inorganics
The Beilstein database covers millions of organic compounds and includes spectral data from the literature. Search for the compound by structure, name, CAS Registry number, or other identifiers, and check for spectral data in the the compound record. These entries will often provide some basic details about the spectrum (peak, solvent), and a reference to the journal source. Graphical spectra are not included. Beilstein's spectral fields include:
  • NMR
  • Electron Spin Resonance (ESR)
  • Nuclear Quadrupole Resonance (NQR)
  • Rotational Spectrum (ROT)
  • Infrared Spectra (IR)
  • Raman Spectra (RAMAN)
  • Ultraviolet Spectra (UV)
  • Luminescence (LUM)
  • Fluorescence (FLU)
  • Phosphorescence (PHO)
  • Other Spectroscopic Methods (OSM)
  • Mass Spectrum (MS)

The Gmelin file in Reaxys provides similar data for inorganic and organometallic substances, drawn from the Gmelin Handbook to 1975, plus less thorough coverage of the recent journal literature.

SciFinder (Chemical Abstracts) U.T. restricted star organics inorganics polymers drugs biologicals
Use SciFinder to do a literature search for published spectral information on all types of substances.
  • For post-1967 articles, it is best to start with a CAS Registry number, click Get References, then limit the retrieval to "Spectral Properties". You can further refine these results by topic keywords such as "uv" or "nmr" to narrow down to a particular technique, although this is somewhat imprecise.
  • For pre-1967 articles, search a Registry number, get All References, then Refine results using keyword(s) in the Research Topic option. This is less precise, but the only way to include earlier papers.
  • Note: CAS indexing policy often ignores spectra or spectral data in an article unless that is the primary topic of the article. Spectral information reported incidentally or as part of the routine characterization of a synthesized compound will often not be indicated in the CA record's indexing or abstract. Only articles that provide significant detail about a compound's spectral data will have the "spectral properties" role assigned to its Registry number. In this regard, Beilstein is the more detailed indexing source, so it is important to check both when searching the literature for organic spectra.

Gmelin Handbook of Inorganic Chemistry star inorganics
The handbook series profiled metallic elements and their compounds very thoroughly, although coverage varies by element. Handbook entries include sections on various types of property data, with references to the primary literature. Start with the Formula Indexes, then closely scan the compound's entry for spectral information. Gmelin did not include spectral diagrams. Handbook content after 1975 is not in Reaxys.

KEY JOURNALS

Search the Library Catalog for location and holdings information of printed journals and links to their electronic versions.