Chemistry and Chemical Engineering

SpecInfo on the Internet uses SpecSurf XS Java applet for searching and displaying C-NMR, H-NMR, Hetero-NMR, IR and mass spectra together with structures and additional information. NMR shifts for the most important nuclei can be predicted by using two different algorithms. Requires Java software for displaying spectra and structures.

Spectra: 660,000 spectra (MS, 1H NMR, 13C NMR, hetero NMR, IR, NIR)

• Atlas of Protein Spectra in the Ultraviolet and Visible Regions, Volumes 1-2
• HNMR Spectra of Physiologically Active Compounds
• Mass Spectra of Physiologically Active Compounds
• Rapra Collection Infrared Spectra of Rubbers, Plastics, and Thermoplastic Elastomers
• Handbook of Ultraviolet and Visible Absorption Spectra of Organic Compounds

These spectra from the U.S. National Institute of Standards and Technology can be searched by chemical name, molecular formula, CAS #, and selected physical property data.

Spectra: IR (16,000), MS (15,000), UV (1,600)

Spectral Database for Organic Compounds, SDBS

About two-thirds of the compounds in this database from the National Institute of Advanced Industrial Science and Technology (Japan) contain 6 - 16 carbon atoms. Lab measurement details are provided. The database can be searched by variety of parameters (compound name, molecular formula, molecular weight, CAS #, nmr peak positions, mass number, etc.

Spectra: ESR (2,000), 1H NMR (13,900), 13C NMR (12,000), IR (49,000), MS (21,800), Raman (3,500)

EPA Reference Absorbance Spectra

This covers spectra of 189 air pollutants mandated by Title III of the Clean Air Act. Spectra are grouped by chemical name, CAS # and molecular formula. Experimental measurement details such as cell path length, temperature, and concentration (ppm) are provided. Spectra are in spc format and are viewed using a free Windows-compatible viewer called ShowSPC.

Spectra: FT-IR (189 interferograms)

Protein Infrared Database

These FT-IR spectra are from Dr. Aichun Dong, John F. Carpenter, and Winslow S. Caughey in the Department of Chemistry and Biochemistry at the University of Northern Colorado. Spectra are in spc and spa format, and measurement conditions are specified.

Spectra: FT-IR

This resource cites references (look in the references section at the end of each dictionary entry) to spectra in the Aldrich libraries and the journal literature. A free plug-in (downloadable at the site) is needed to draw and upload graphical structure queries.

Spectra: NMR, IR

NMR spectra can be located using searches by title, structure/substructure and chemical shift data.

Spectra: NMR

This online chemical products catalog provides access to NMR, IR and Raman spectra. Use the "Click for Search" link to access the product search screen. Searches can be carried out using the product name, catalog number, CAS number, MDL number, and molecular formula. In the search results list, click on the product number of interest to access the product information screen, which includes links to any available spectra. Spectra can be saved to a pdf file, printed, or e-mailed.

Spectra: IR, NMR, Raman