LibGuides: Spectra and Spectral Data: Peak Searching

Where to Search for Peaks

SDBS
DESCRIPTION: This free database from Japan allows searching by IR peaks, MS peaks and intensities, and 1H and 13C NMR shifts in ppm, along with element counts and basic identifiers.
CAVEATS: No UV data; Raman peak searching not available.
TIPS: Consult the Help page for details on using the peak search fields.

Reaxys
DESCRIPTION: By far the largest source of literature-derived property values for millions of organic and inorganic compounds, with many searchable property fields, including spectral data.
CAVEATS: The interface is sometimes not intuitive and searching by property values requires some perseverence. Consult the Help pages for examples, units, and field descriptions. Many spectral entries contain no actual numeric data, only source literature references.
TIPS: Use the Query Builder option to construct a search form of desired spectral data fields. Click the Add/Remove Fields button and select the desired spectral data field to add it to the form, then enter values. Enter ranges with a hyphen (e.g. "221-222"). Due to the large data volume, queries should be narrowly defined, and ideally combined with other search parameters (such as solvent, a substructure or other identification/property fields) to focus your results.
Properties of Organic Compounds
DESCRIPTION: Covers about 29,000 important organic compounds. Browse index and search for UV, IR, 13C NMR, 1H NMR, MS, and Raman peak values. Contains references to source spectra from Sadtler and other older compilations.
TIPS: Use the "Browse Index" tool to see what peak values are listed in the database and how many compounds are associated with each entry. Clicking on values places them in the search field.

Sadtler Standard Spectra
DESCRIPTION: The largest print collection of experimental spectra of organic compounds. Peak indexes are available for IR ("Spec Finder"), 13C NMR, and UV ("Locator") collections.
CAVEATS: Sadtler's multistep indexes can be tedious and confusing to use. They are frozen in time; pre-1996 only.
TIPS: Read the introduction to understand how the indexes are arranged. See the Sadtler information under the Print Sources tab.

Eight peak index of mass spectra.
Publication Date: 4th ed., 1991
DESCRIPTION: Eight most abundant ions in 81,000+ mass spectra, indexed by molecular weight, elemental composition, and mass-to charge ratio of the eight most abundant ions.
CAVEATS: Print only.
TIPS: Each entry also provides the relative intensities of the eight most abundant ions plus the parent ion, molecular formula, compound name, CAS registry number when available, and the code for the source spectrum.