Here is a guide to Library and Web sources which contain spectral data of organic and inorganic substances.
Aldrich Library Spectra Collection: The most comprehensive print spectra collection, and your first stop to find spectra data. The indexes in each volume include the ability to search by chemical name, molecular formula, and CAS registry number.
Aldrich/ACD library of FT NMR spectra
The Aldrich library of 13C and 1H FT NMR spectra
Aldrich library of NMR spectra
Aldrich library of FT-IR spectra
The Aldrich library of infrared spectra
Absorption spectra in the infrared region 5 volumes. Each volume has subject index, formula index, and author index.
Handbook of Infrared and Raman Spectra of Inorganic Compounds and Organic Salts 4 volumes. This set presents unique data of infrared and Raman spectra that are very useful for the analysis of inorganic compounds and organic salts. v.1&4 have numerical and alphabetical index of spectra.
Atlas of carbon-13 NMR data 3 volumes. This set is compiled from published literature, with indexes of names, molecular formulas, class, molecular weights, chemical shifts.
Handbook of proton-NMR spectra and data 10 volumes. This set consists of proton-NMR spectra and data for 4,000 organic compounds, divided into 5 vols with 800 entries each, with indexes of chemical names, molecular formula, substructure, and chemical shift.
NMR spectra of polymers and polymer additives It is organized by chemical structure, this practical reference compiles nearly 400 fully assigned NMR spectra of some 300 polymers and polymer additives representing all major classes of materials - polyolefins, styrenics, acrylates, methacrylates, vinyl polymers, elastomers, polyethers, polyesters, polyamides, silicones, cellulosics, polyurethanes, plasticizers, and antioxidants.
Absorption spectra in the ultraviolet and visible region 23 volumes. Each has its own index, and there are also cumulative index volumes for 1-5, 6-10, 11-15, 16-20. It is indexed in subject, formula, and author.
Atlas of protein spectra in the ultraviolet and visible regions 3 volumes. Indexes by name and sources.
Organic electronic spectral data 15 volumes. Annual compilation of uv-visible spectra data with journal references arranged in Hill formula order. There is no cumulative index; every volume must be consulted. It is the most comprehensive source of uv-vis data for organic compounds.
Registry of mass spectral data 4 volumes. This set contains the mass spectral data for 18,806 different compounds. v.4 has chemical formula index.
Mass spectral and GC data of drugs, poisons, pesticides, pollutants, and their metabolites 4 volumes. This set collects more than 6,300 electron ionization (EI) mass spectra, with indexes of CAS RN, common names, and potential poisons.
CRC handbook of mass spectra of drugs Contains mass spectral bar graphs for drugs with eight-peak, molecular weight and name indexes.
Ion mass spectra Tabulation of ion mass spectra for 100 elements and compounds ionized in a low-voltage ion source. Index of ions on pages 25-27.
Reaxys provides access to experimentally determined physical and chemical property information for inorganic, organometallic, and organic substances, including spectral data.
Spectral Database for Organic Compounds: SDBS
Produced by the Japanese National Institute of Advanced Industrial Science and Technology (AIST), SDBS is an integrated spectral database system for about 30,000 organic compounds, which includes 6 types of spectra: 13C NMR, 1H NMR, Mass spectra, ESR, IR and Raman. Spectra data can be searched by name, formula or CAS registry number.
NIST Atomic Spectra Database The Atomic Spectra Database (ASD) contains data for atom and ion transitions, and energy levels. Lines are included for the first 99 elements in the periodic table. The energy level tables also contain ionization limits. ASD contains data on about 950 spectra, with about 144,400 lines from 0.4 to 5,000,000 angstroms in wavelength, plus about 77,000 energy levels. Except where noted, the data have been critically evaluated by NIST.
NIST Chemistry WebBook contains IR spectra for over 8700 compounds, mass spectra for over 12,600 compounds, electronic / vibrational spectra for over 4100 compounds, UV/VIS spectra for 400 compounds, constants of diatomic molecules (spectroscopic data) for over 600 compounds, and ion energetics data for over 16,000 compounds, etc. (NIST)
NIST Molecular Spectra Databases Three databases of diatomic, triatomic, and hydrocarbon molecules were originally published as spectral tables in the Journal of Physical and Chemical Reference Data. Each covers primarily the microwave region with some data available for the radio frequency region. Rotational spectral lines for 121 diatomic molecules, 55 triatomic molecules, and 91 hydrocarbons have been tabulated. The isotopic molecular species, assigned quantum numbers, observed frequency, estimated measurement uncertainty, and reference are given for each transition.
SciFinder Scholar Web Version (Individual Account Required): provides online spectra for some chemical substances as well as experimentally determined spectral data for a large number of substances. Tip for searching: Use Explore substances to find the CAS substance record and then click on the registry number to display the tables of experimental and predicted properties, including links to online spectra.
Updated on Mar. 15, 2010.