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Chemistry and Biochemistry

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


  • Spectral Information from PubChem

    • 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. 

    • The 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

  • 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

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