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organics Organic Compounds
inorganics Inorganic/Metal Compounds
polymers Polymers
Drugs Drugs
biologicals Biological Compounds
infrared Infrared
n.m.r. NMR
mass Mass
ultraviolet UV-VIS
raman Raman
e-book Electronic resource
U.T. restricted UT-Austin restricted
recommended resource 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 are usually brief (peaks, solvent) and intended to characterize a synthesized compound; graphical spectra are rarely shown.

Reaxys organics inorganics U.T. restricted recommended resource
Reaxys covers millions of compounds and includes searchable spectral data (but not graphical spectra) from the literature. Search for compounds by (sub)structure, name, CAS Registry number, or other identifiers, and check for spectral data in the substance record. The data tables often provide details about the spectrum (peak, solvent, frequency, etc.), and a reference to the journal source. A basic guide can be found here. Spectral data categories include:
  • ESR - Electron Spin Resonance
  • FLU - Fluorescence
  • IR - Infrared Spectra
  • LUM - Luminescence
  • MS - Mass Spectrum
  • NMR (various nuclei)
  • NQR - Nuclear Quadrupole Resonance
  • PHO - Phosphorescence
  • RAMAN - Raman Spectra
  • ROT - Rotational Spectrum
  • UV - UV/VIS Spectra
  • OSM - Other Spectroscopic Methods

SciFinder (Chemical Abstracts) organics inorganics polymers drugs biologicals U.T. restricted recommended resource
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 spectrum 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 substance, 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 spectroscopic detail about a compound will have the Spectral Properties role assigned to the compound's 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) recommended resource
n.m.r. QC 762 H47 1965 Spectra (NMR/ESR, 1958-63)
H.M. Hershenson compiled several indexes of spectra that had been published in major journals from the 1930s to early 1960s. These indexes (particularly the UV-VIS set) are still helpful when you're looking for hard to find spectra that might not turn up in a SciFinder search due to CAS' indexing policies at the time. The nonstandard journal abbreviations are listed in the front of each volume. Nomenclature conventions vary and inorganic compounds are typically listed under the anion.


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