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Finding Spectral Data

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


All print titles can be located by searching for their call numbers in our Library Catalog Search. Titles include actual spectra unless noted otherwise.

Mass Spectra

NIST Chemistry WebBook.
Contains mass spectra for over 12,000 compounds. Search by chemical structure, formula, name, CAS Registry Number.

Wiley/NBS registry of mass spectral data. QC 454 .M3 M195 1989. 7 vols.
Indexes by chemical name, molecular formula and CAS Registry number in vol. 7.

Eight peak index of mass spectra : the eight most abundant ions in 66,720 mass spectra, indexed by molecular weight, elemental composition and most abundant ions. QC454.M3 M3611 1983. 3 vols. in several parts:
1. by ascending mol. wt. then elemental composition; 2. by ascending mol. wt. then m/z abundance in decreasing order; 3. ascending m/z order. Useful for matching most abundant peaks of unknowns to known spectra. Only lists the values of the eight main peaks, does not include the actual spectra.

Mass spectral and GC data of drugs, poisons, pesticides, pollutants and their metabolites. RS 189 .P4251 1992. Parts 1-3.
Chemical name index only.

Tip - Additional items specifically on mass spectroscopy may be found at the call numbers beginning with QD 96 .M3 or QC 454 .M3. Also try searching searching Mirlyn by subject: mass spectrometry