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Sadtler Spectra
TRC Spectra

IR
NMR
Mass
UV-VIS
-- Molar Absorption Coefficients
Raman
Other Spectra

Peak Searching
Literature Searching

Electromagnetic Spectrum

COMPOUNDS
organics Organic Compounds
inorganics Inorganic/Metal Compounds
polymers Polymers
Drugs Drugs
biologicals Biological Compounds
SPECTRA
infrared Infrared
n.m.r. NMR
mass Mass
ultraviolet UV-VIS
raman Raman
NOTES
e-book Electronic resource
U.T. restricted UT-Austin restricted
star Recommended

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. Spectral data reported in journals is usually brief and intended to characterize a synthesized compound; graphic spectra are rarely included unless spectroscopic studies are the main topic.

Reaxys organics inorganics U.T. restricted star
Reaxys incorporates the Beilstein database, which covers millions of organic compounds and includes searchable spectral data (but not graphical spectra) 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. The data tables often provide details about the spectrum (peak, solvent, etc.), and a reference to the journal source. Beilstein's spectral categories 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 also in Reaxys provides similar if less extensive data for inorganic and organometallic substances, drawn from the Gmelin Handbook up 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.
  • There are several ways to search SciFinder for specific data. You can start with Reference Topic and enter a text query using a CAS Registry Number: "emission spectra of 12345-67-8" and choose results where the two terms are closely associated with one another. If you don't already have an RN you can use a chemical name, but this is less precise.
  • For post-1967 references, you can do a Substance search for a CAS Registry number (or name, structure, etc.), click Get References, then limit the retrieval to "Spectral Properties". You can then refine these results by topic keywords such as "uv" or "emission" to narrow down to a particular technique/type, although this is somewhat imprecise. The Spectral Properties role has only been assigned to documents from 1967-forward.
  • For pre-1967 references, search by subsstance, get All References, then Refine the 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 generally omits mention of spectral information that may be present in an article, unless it is the document's primary focus. Spectral data reported incidentally or as part of the routine characterization of a synthesized compound is generally not indicated in the CAPLUS 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, Reaxys is the more detailed indexing source, so it is important to check both when searching the literature for spectral data.

Index of vibrational spectra of inorganic and organometallic compounds. inorganics
infrared raman
QD 96 V53 G74 1972 Spectra
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
infrared QC 457 H47 Spectra (IR, 1945-62)
ultraviolet QC 459 H47 Spectra (UV-VIS, 1930-63) star
n.m.r. QC 762 H47 1965 Spectra (NMR/ESR, 1958-63)
In the 1950s H.M. Hershenson compiled several small but helpful indexes of spectra that had been published in major journals since the 1930s. These indexes are still useful when you're looking for spectra of otherwise hard to find organic and inorganic compounds that might not turn up in a SciFinder search due to CAS' indexing policies at the time. The odd journal abbreviations are listed in the front of each volume. Nomenclature conventions can vary and inorganic compounds are typically listed under the anion. The UV index is the most useful today.