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Finding Spectral Data

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

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Yulia Sevryugina
205-C Hatcher North,
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All print titles can be located by searching for their call numbers in our Library Catalog Search. Titles include actual spectra unless noted otherwise.

Infrared (IR) Spectra

Aldrich library of FT-IR spectra. QD 96 .I5 P661 1985. 3 vols.
Condensed-phase IR spectra of over 10,000 compounds arranged by chemical class. A good first stop for IR spectra. Vol. 3 contains vapor-phase spectra and indexes by molecular formula, chemical name, CAS Registry and Aldrich Catalog numbers for the set. Check previous 1981, 1975 editions under title Aldrich library of infrared spectra QD96.I5 P671 if you do not find your compound in the recent edition.

NIST Chemistry WebBook,
Contains IR spectra for over 8700 compounds. Search by chemical structure, formula, name, CAS Registry Number.

Handbook of infrared and Raman spectra of inorganic compounds and organic salts. QC 457 .N9271 1997. 4 vols.
Alphabetical indexes only, includes some spectral interpretations and tables of characteristic frequencies. See the related 1971 Infrared spectra of inorganic compounds (3800-45cm-1). QC 457 .N98. for additional IR spectra of salts, oxides, and some coordination compounds.

Merck FT-IR Atlas. QC 457 .M4731 1988.
Indexes by formula, chemical name and CAS registry#.

Sadtler handbook of infrared spectra. QC453 .S731 1978.
Arranged by compound class. Indexed by compound name and by major absorption bands.

Sadtler high resolution spectra of inorganics and related compounds. QC 457 .S126. 5 looseleaf vols.
Alphabetical and molecular formula indexes at front of vol. 1.

Sigma library of FT-IR spectra. QD 96 .I5 K451 1986.
IR spectra of biological compounds (those available through Sigma) similar to the Aldrich set listed above.

Standard grating spectra. QD96.I5 S82 1970. Vols. 1-20 in green looseleaf binders.
A Sadtler Standard Spectra set for infrared. See Sadtler Indexes section (handout pp. 3-4) for use of indexes.

Tip - Additional items specifically on infrared spectroscopy may be found at the call numbers beginning with QD 96 .I5 or QC 457. Also try a subject search in Library Catalog Search on infrared spectra or infrared spectroscopy.


This guide and its contents were originally developed by David Peck.