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Finding Spectral Data

A guide to locating IR, NMR, mass spec, and other spectral data.

General Sources

Acronyms and abbreviations in molecular spectroscopy : an encyclopedic dictionary. QC 454 .M6 W461 1990.

CRC Handbook of spectroscopy. QC453 .C13. 3 vols.
Tables of reference data for activation analysis, atomic absorption, electron spin resonance, IR, Raman, UV spectroscopy, x-ray and other spectroscopic techiques. An abridged version is available as Practical handbook of spectroscopy QD 95 .P731 1991.

Dictionary of spectroscopy. QC450.3 .D42 1982.
Brief definitions of frequently used terms.

Encyclopedia of nuclear magnetic resonance. QC 762 .E531 1996. 8 vols.

Encyclopedia of spectroscopy. QC 450.3 .P4713 1995.
Brief descriptions and definitions of major terms and concepts in spectroscopy.

Print and Electronic Indexes to Spectra

Sadtler Indexes

Alphabetical, Molecular Formula, Chemical Class, and Numerical indexes to the Sadtler Standard spectra series (the sets of green loose-leaf binders) are shelved at QC 453 .S131 thru .S1393 (call numbers and spine titles vary). Bound vols. cover through 1980, then the looseleaf supplements cover 1981 - present.

After locating your compound in the index, note the reference number from the appropriate column and consult the appropriate Sadtler set (more details in the appropriate section, e.g. the IR set is listed under Infrared sources):

[not owned]
Standard Grating (IR) [library owns vols 1-20]
[not owned]
Standard proton [library owns vols. 1- ]
Standard 13-C NMR [library owns vols. 1-85]

Remember - the library does NOT own all of the spectra indexed. Please be careful when removing a sheet for photocopying. Always replace the sheet immediately into the binder after copying.



The Beilstein (organic compounds) and Gmelin (inorganics, organometallics) databases include literature references to critically evaluated spectra (and other physical properties and reactions) of chemical compounds. They are searchable by chemical structure (the Structure Editor) and keyword (the Fact Editor) or in combination using the web interface Reaxys. Beilstein/Gmelin are the research tools of choice for doing an extensive literature search for reported spectral data.

Some useful Field Labels for doing keyword searches using the Fact Editor include: ESR (for electron spin resonance), IR, MS (for mass spectra), NMR, RAS (for Raman ), UV (for UV/visible). For example, to find records of all compounds having reported Raman spectra and a certain substructure: Fact Editor - enter RAS in the Field Name, leave the Field Value blank. Structure editor - draw the appropriate substructure. Switch to Beilstein Commander and submit the search.

For additional information, consult a reference librarian or the Science Library online Beilstein tutorials at: .


NIST Chemistry WebBook

The NIST Chemistry WebBook on the web, at, contains IR, UV-Vis, Mass, vibrational/electronic spectra and diatomic spectroscopic constants in a single database, searchable by chemical name, formula, structure, and CAS Registry Number. Additional non-spectroscopic chemical properties data (e.g. thermochemical, thermophysical, and ion energetics) are also available.