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-- Molar Absorption Coefficients
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organics Organic Compounds
inorganics Inorganic/Metal Compounds
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Searching the Literature for Spectral Information


Finding 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) organics inorganics U.T. restricted star
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 if less extensive 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) organics inorganics polymers drugs biologicals U.T. restricted star
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 inorganics
Reference Stacks
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.

Index of vibrational spectra of inorganic and organometallic compounds. inorganics
QD 96 V53 G74 1972
Bibliography of IR and Raman spectra from the literature between 1935 and 1960, arranged by main element then by empirical formula. Entries provide line structural formula, state or solvent, spectrum type and wavenumber range, and literature reference.

Hershenson's Indexes organics inorganics
QC 457 H47 (IR, 1945-62)
QC 459 H47 (UV-VIS, 1930-63)
QC 762 H47 1965 (NMR/ESR, 1958-63)
In the 1950s H.M. Hershenson compiled some small but helpful indexes of chemical spectra that had been published in important journals since the 1930s. These indexes are still useful when looking for spectra of otherwise hard to find organic and inorganic compounds that might not be turned up in a SciFinder search due to CAS' indexing policies at the time. The journal abbreviations used are listed in the front of each volume; nomenclature conventions can vary and inorganic compounds are typically listed under the anion.