Spectra and Spectral Data

Many handbooks in Knovel contain spectral data embedded as tables and figures.

Maintained by the U.S. National Institute of Standards and Technology (NIST), this database contains thousands of IR, Mass and UV/Vis spectra for organic and a few inorganic compounds.

Open source database of NMR spectra covering approximately 43,000 compounds. (Univ. of Koeln)

PubChem contains more than 300,000 compounds with spectral data from a variety of public and commercial sources.

SciFinder (CAS Registry) has experimental spectra for more than 900,000 compounds and over 80 million predicted proton and 13C NMR spectra. IR, MS and NMR spectra are sourced from the Wiley spectral databases and the SDBS database.

Search by catalogue number, name, formula and CAS registry number. IR, FT-IR, Raman and/or NMR spectra are available for many compounds. They can be found under the Safety & Documentation tab.

SpectraBase is a free online spectral database compiled by Bio-Rad Laboratories and now owned by Wiley. It contains hundreds of thousands of spectra.

SDBS, which is maintained by the National Institute of Advanced Industrial Science and Technology (Japan), contains data for about 34,000 compounds.

The AEDC/EPA database contains experimental and calculated spectral data of interest to the pollution monitoring and gas diagnostics community. Spectra files are in .spc format, requiring a special viewer such as ShowSPC.

BMRB contains experimental and derived NMR data on proteins, peptides, nucleic acids and other biomolecules. (Univ. of Wisconsin)

ChemExper contains IR and NMR spectra for various compounds.

MMSD contains Mössbauer spectra for dozens of minerals that exist or are thought to exist on Mars and other terrestrial bodies in our solar system.

MassBank contains more than 40,000 mass spectra deposited by research groups located mainly in Japan.

This website contains data files of spectra for many minerals. (Caltech)

MoNA is an online repository for mass spectral data maintained by the Fiehn Lab at the University of California, Davis. It currently contains about 200,000 records.

ASD contains data for atom and ion transitions, and energy levels. Lines are included for the first 99 elements in the periodic table.

This database provides easy access to a selection of the most important and frequently used atomic spectroscopic data, including data for the neutral and singly-ionized atoms of all elements, hydrogen through einsteinium.

These databases contain spectral data for diatomic, triatomic, and hydrocarbon molecules originally published in the Journal of Physical and Chemical Reference Data.

The XPS database provides access to the energies of many photoelectron and Auger-electron spectral lines.

A collection of raman spectra for 56 common pigments known to have been in use prior to 1850.

ReSpect is a mass spectra database focused on phytochemicals; it contains about 9,000 spectra.

RDRS contains raman spectra and crystal data obtained from a small number of natural and synthetic minerals and pigments.

RRUFF provides access to high quality spectral data ontained from thousands of minerals. A partnership of the University of Arizona and California Institute of Technology.

This database contains about 1,300 spectra obtained from a variety of organic and inorganic compounds, vegetation and synthetic materials.