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Chemistry Resources: Spectral Data

General Sources


Access to a wide range of spectra: IR, HNMR, C13 NMR, UV-Vis, electron impact, and mass spectra.

Handbook of spectroscopy

Cover a wide range of the electromagnetic spectrum, and the physical processes involved, from nuclear phenomena to molecular rotation processess.

NIST Chemistry Webbook

IR spectra for over 7500 compounds, Mass spectra for over 10,000 compounds, UV/Vis spectra for over 400 compounds, Electronic and vibrational spectra for over 3000 compounds.

Science-softCon UV/Vis+ Spectra Data Base (UV/Vis+ Photochemistry Database)  established in August 2000 and operated in accordance to the CODATA ICSU "Open Access" definitions and regulations. Contains currently more than 10000 spectra/datasheets and about 3400 graphical representations for more than 1900 substances (EUV - NIR wavelength range; updated weekly)

Sigma-Aldrich On-line Product Catalog
Provides FT-NMR, FT-IR, and FT-Raman IR for many of Sigma-Aldrich products.

Spectral Database for Organic Compounds
A free site organized by the National Institute of Advanced Industrial Science and Technology (AIST), Japan. 


Atomic and Microwave Spectra

Atomic Spectra Database (ASD) [NIST

Radiative transitions and energy levels in atoms and atomic ions.

Diatomic Spectral Database [NIST]

"All of the rotational spectral lines observed and reported in the open literature for 121 diatomic molecules have been tabulated. The isotopic molecular species, assigned quantum numbers, observed frequency, estimated measurement uncertainty, and reference are given for each transition reported."

Handbook of Basic Atomic Spectroscopic Data [NIST]

Provides data for the neutral and singly-ionized atoms of all elements hydrogen through einsteinium (Z = 1-99) as well as the wavelengths, intensities, and spectrum assignments for each element.

Microwave Molecular Spectra

Covers the analysis and interpretation of high resolution, microwave rotational spectra of gaseous molecules.

Triatomic Spectral Database [NIST]

Contains Molecular Constant Tables and Spectra Line Tables abstracted from literature since 1976.

Infrared Spectra (IR)

Aldrich library of FT-IR spectra / Charles J. Pouchert Milwaukee, Wis. : Aldrich Chemical Co., c1985. 2 v.
Access to phase IR spectra, arranged by chemical class and complexity. Indexes:name, molecular formula, CAS registry number. 11,000 compounds.

Rapra Collection of Infrared Spectra of Rubbers, Plastics and Thermoplastic Elastomers (3rd Edition)

Collections of infrared spectra that are commercially available.

Mass Spectra (MS)

A Beginner's Guide to Mass Spectral Interpretation

An introduction to Mass Spectra.

MassSpectator Online Calculator (NIST)

Calculates the area beneath peaks from mass spectra.

NMR Spectra

The Aldrich library of NMR spectra/Charles J. Pouchert. Milwaukee, Wis. : Aldrich Chemical Co., c1983.
37,000 spectra indexed by name, molecular formula.


A NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties.

Raman Spectra

X-ray Crystallography/Spectra

American Mineralogist Crystal Structure Database

Access to crystal structure published in American Mineralogist, The Canadian Mineralogist, and the European Journal of Mineralogy. Data from the Physics and Chemistry of Minerals is in the process of being added.

Bilboa Crystallographic Server

The crystallographic site at the Condensed Matter Physics Dept. of the University of the Basque Country.

Crystallography Open Database

Over 12,000 structures contributed by researchers worldwide.

X-ray Photoelectron Spectroscopy Database [NIST]

Access to the energies of many photoelectron and Auger-electron spectral lines.

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