The University of Texas
Web Sources
General Sources
Sadtler Spectra
TRC Spectra

-- Molar Absorption Coefficients
Other Spectra

Peak Searching
Literature Searching

organics Organics
inorganics Inorganic/Metal Compounds
polymers Polymers
Drugs Drugs
biologicals Biological Compounds
infrared Infrared
n.m.r. NMR
mass Mass
ultraviolet UV-VIS
raman Raman
e-book Electronic resource
U.T. restricted UT-Austin restricted
recommended resource Recommended

Finding Chemical Spectra and Spectral Data: Web Sources

NIST Chemistry WebBook
infrared mass ultraviolet
Contains IR, mass, electronic/vibrational, and UV/VIS spectra as well as constants of diatomic molecules (spectroscopic data) and ion energetics data, etc., drawn from various evaluated sources.

Properties of Organic Compounds U.T. restricted organics
infrared n.m.r. mass ultraviolet raman
Contains searchable spectral peak data on about 29,000 organic substances. The data are no longer updated, and the interface is antiquated. It contains references to the printed Sadtler spectral collections if you need to obtain the source spectrum. (ChemnetBase)

Reaxys U.T. restricted organics inorganics recommended resource
infrared n.m.r. mass ultraviolet raman
Reaxys includes extensive spectral data for organic and inorganic compounds excerpted from the journal literature. It does not contain graphical spectra diagrams. More information

SciFinder (Registry) U.T. restricted organics recommended resource
infrared n.m.r. mass
CAS has added experimental spectra for over 700,000 compounds in the Registry database. IR, MS and NMR spectra are from Wiley spectral databases and the Japanese SDBS database. In addition, CAS has added millions of predicted proton and 13C NMR spectra from ACD Labs and about 75,000 experimental 13C and 1H NMR spectra from BioRad-Sadtler.

SDBS - Spectral Database System organics recommended resource
infrared n.m.r. mass
IR, 1H-NMR, 13C-NMR, mass, and ESR spectra of organics, searchable by name, formula, Registry Number, NMR shifts, and IR and MS peaks. (National Institute of Materials and Chemical Research, Japan) organics recommended resource
infrared raman n.m.r.
FT-IR/Raman and NMR spectra of most compounds in the catalog are available as PDF files. Search by catalog number, name, formula, CAS registry number.

Additional Specialized Sources

Biological Magnetic Resonance Data Bank biologicals
Quantitative data derived from NMR spectroscopic investigations of biological macromolecules. (Univ. of Wisconsin)

ChemExper Chemical Directory
Contains IR spectra (via interactive applet) for various compounds. The directory can be searched by registry number, molecular formula, chemical name or synonyms in different languages as well as by physical and chemical characteristics and combinations of those data. May also be searched by substructure. The data are submitted from various uncritical sources.

Combined Chemical Dictionary U.T. restricted organics inorganics
Database containing basic physical and spectral data (but not diagrams) and selected literature references for over 500,000 chemical substances and their derivatives. UV maxima and solvent are searchable via the property field search, but other peaks are not searchable. (ChemnetBase)

EPA/USAF Spectral Database organics
Spectra and spectroscopic data of species of interest to the pollution monitoring and gas diagnostics community. Spectra files are in .spc format, requiring a special viewer such as ShowSPC.

MassBank organics
Shared repository of about 40K mass spectra mostly from Japanese labs. Offers a variety of Java-based search tools.

METLIN biologicals
Repository of metabolite information and tandem mass spectrometry data designed to facilitate metabolite identification in metabolomics. (Scripps)

Mineral Spectroscopy Server inorganics
infrared ultraviolet raman
Files of visible, Raman, and IR spectra of minerals, plus links to other collections. (Caltech)

m/z Cloud organics
"Curated database of high-resolution tandem mass spectra that are arranged into spectral trees. MS/MS and multi-stage MSn spectra were acquired at various collision energies, precursor m/z, and isolation widths using Collision-induced dissociation (CID) and Higher-energy collisional dissociation (HCD)."

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."

NIST Handbook of Basic Atomic Spectroscopic Data
"This handbook is designed to provide a selection of the most important and frequently used atomic spectroscopic data in an easily accessible format. The compilation includes data for the neutral and singly-ionized atoms of all elements hydrogen through einsteinium (Z = 1-99). The wavelengths, intensities, and spectrum assignments are given in a table for each element, and the data for the approximately 12,000 lines of all elements are also collected into a single table, sorted by wavelength (a "finding list")."

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 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."

NIST X-Ray Photoelectron Spectroscopy Database
Version 4.1 provides "access to the energies of many photoelectron and Auger-electron spectral lines. Resulting from a critical evaluation of the published literature, the database contains over 22,000 line positions, chemical shifts, doublet splittings, and energy separations of photoelectron and Auger-electron lines. A highly interactive program allows the user to search by element, line type, line energy, and many other variables. Users can easily identify unknown measured lines by matching to previous measurements."

NMRShiftDB organics
Database for organic structures and their NMR spectra. It allows for spectrum prediction as well as for searching spectra, structures and other properties. It features peer-reviewed submission of datasets by users. (Univ. of Koeln)

Raman Spectroscopic Library of Natural and Synthetic Pigments organics
Raman spectra of 56 common pigments known to have been in use before 1850, arranged by color. (Univ. Coll. London)

Romanian database of Raman spectroscopy inorganics
Contains Raman and crystal data on a small number of mineral species.

RRUFF (Raman Spectra of Minerals) inorganics
"High quality spectral data from well-characterized minerals." (Univ. of Arizona)


Perry-Castañeda Library
101 East 21st St.
Austin, TX. 78713

Phone: (512) 495-4250

Connect with UT Libraries

Facebook Twitter Instagram Tumblr Google Plus Flickr Pinterest YouTube

© The University of Texas at Austin 2017   UTDIRECT