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Chemistry and Biochemistry: Spectra

Common Acronyms

EI-MS: Electron Impact Mass Spectrum

ESR: Electron Spin Resonance

FT-IR: Fourier Transform Infrared spectrum

IR: Infrared spectroscopy

MS: Mass Spectrometry

NMR: Nuclear Magnetic Resonance

UV/Vis: Ultraviolet/Visible spectrocopy


Online Resources

Spectra Information in Chemistry Databases

  • SciFinder - References and/or spectra images of NMR, IR, Raman, MS, UV/VIS may be included in the "Experimental Properties" portion of the CAS Registry record for the substance
  • Reaxys - References to literature reports of NMR, IR, MS, Raman, UV/VIS and other spectral data are often included in the compound record

Spectral Data Collections

  • NIST Chemistry WebBook
  • Sigma-Aldrich Catalog
  • EPA Emission Measurement Center Spectral Database (requires a viewer for .spc files like ShowSPC)
    Includes FTIR absorbance spectra, mainly for substances of environmental significance (e.g., common pollutants)
  • Mineral Spectroscopy Server (Caltech)
    Includes optical, IR, and Raman spectra of rocks and minerals (inorganic)
  • Biological Magnetic Resonance Data Bank (131 datasets) maintained by the University of Wisconsin (Madison) Biochemistry Department.  Contains raw and processed data for proteins, nucleic acids, and other biomacromolecules.

  • NMRb archive, a depository (93 datasets) solely for raw NMR data maintained by the Centre de Biochimie Structurale (Montpellier) and the Institut de Biologie Physico-Chimique (Paris).

  • Spectral Database for Organic Compounds, SDBSAn integrated spectral database system for organic compounds,which includes 6 different types of spectra (EI-MS, FT-IR, 1H NMR, 13C NMR, Raman, ESR) under a directory of the compounds.

  • Spectral Information from PubChemThe content comes primarily from four data sources: the NIST/EPA/NIH Mass Spectral Library, the Hazardous Substances Data Bank (HSDB), the Human Metabolome Database (HMDB) and Bio-Rad's SpectraBase. Read more here.

    • Use the PubChem Classification Browser to locate all records containing a particular type of spectral information.  The “Spectral Properties” node can be found under the “Chemical and Physical Properties” section in the PubChem Compound Table of Contents (TOC) classification tree.

  • SpectraBase from Bio-Rad - "Free, fast text access to hundreds of thousands of NMR, IR, Raman, UV-Vis, and mass spectra. Search by name, InChIKey, or CAS Registry Number." You do need to sign up for a free account to access.

About Spectra

The Basics of NMR by Joseph P. Hornak, Professor of Chemistry and Imaging Science at the Rochester Institute of Technology