LibGuides: Chemistry Resources: Spectral Data

Spectra Resources

Reaxys This link opens in a new window
Reaxys includes Substance Property Data and Spectral Data abstracted from literature back to 18th century.
To download content, it is necessary to register with an msu.edu email address. Searching does not require registration.

ChemSpider
Access to a wide range of spectra: IR, HNMR, C13 NMR, UV-Vis, electron impact, and mass spectra.
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
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 Online Catalog
Provides FT-NMR, FT-IR, and FT-Raman IR for many of Sigma-Aldrich products.
SpectraBase
SpectraBase is a free online spectral repository from Bio-Rad Laboratories and includes Nuclear Magnetic Resonance (NMR), Infrared (IR), Raman, UV-Visible (UV-Vis), and Mass Spectrometry (MS) spectra.
Spectral Database for Organic Compounds
A free site organized by the National Institute of Advanced Industrial Science and Technology (AIST), Japan.

NMRShiftDB2
nmrshiftdb2 is 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. It features peer-reviewed submission of datasets by its users.
Sigma Aldrich Online Catalog
Provides FT-NMR, FT-IR, and FT-Raman IR for many of Sigma-Aldrich products.

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.

SpectraBase
SpectraBase is a free online spectral repository from Bio-Rad Laboratories and includes Nuclear Magnetic Resonance (NMR), Infrared (IR), Raman, UV-Visible (UV-Vis), and Mass Spectrometry (MS) 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.
NIST X-ray Photoelectron Spectroscopy Database
Access to the energies of many photoelectron and Auger-electron spectral lines.

Course Notes on the Interpretation of Infrared and Raman Spectra by Foil A. Miller; Dana W. Mayo; Robert W. Hannah
ISBN: 0471248231
Publication Date: 2004
Interpretation of IR and Raman Spectra provides the fundamentals ofinterpreting IR and Raman spectra of complex molecules primarilyorganic molecules. Examinations of theory provide a basis forpredicting functional group frequency location in new molecularstructures. * Generously enriched with sample exercises to help rapidlydevelop powerful interpretive skills. * Includes appendices with fourteen bibliographies by subjectarea.

ChemSpider
Access to a wide range of spectra: IR, HNMR, C13 NMR, UV-Vis, electron impact, and mass spectra.
SpectraBase
SpectraBase is a free online spectral repository from Bio-Rad Laboratories and includes Nuclear Magnetic Resonance (NMR), Infrared (IR), Raman, UV-Visible (UV-Vis), and Mass Spectrometry (MS) spectra.

NIST Atomic Spectral Database (ASD)
Radiative transitions and energy levels in atoms and atomic ions.
NIST Diatomic Spectral Database
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.
NIST Handbook of Basic Atomic Spectroscopic Data
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 by W. Gordy; R. L. Cook; Weissberger
ISBN: 9781591249818
Publication Date: 1984
Covers the analysis and interpretation of high resolution, microwave rotational spectra of gaseous molecules.

NIST Triatomic Spectral Database
Contains Molecular Constant Tables and Spectra Line Tables abstracted from literature since 1976.

A Beginner's Guide to Mass Spectral Interpretation by Terrence A. Lee
ISBN: 0585270651
Publication Date: 1998-01-01
This ebook is a logical, step-by-step guide to identification of organic compounds by mass spectrometry.

Online Reference Sources

Handbook of Spectroscopy by Günter Gauglitz (Editor); Tuan Vo-Dinh (Editor); David S. Moore (Editor)
ISBN: 9783527321506
Publication Date: 2014
Online handbook that covers a wide range of the electromagnetic spectrum, and the physical processes involved, from nuclear phenomena to molecular rotation processes.
Encyclopedia of Spectroscopy and Spectrometry by John C. Lindon (Editor-In-Chief); George E. Tranter (Editor-In-Chief); David Koppenaal (Editor-In-Chief)
ISBN: 9780128032244
Publication Date: 2016
This third edition of the Encyclopedia of Spectroscopy and Spectrometry provides authoritative and comprehensive coverage of all aspects of spectroscopy and closely related subjects that use the same fundamental principles, including mass spectrometry, imaging techniques and applications.

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