Spectral Data

H. Lohninger, founder of SDL, a Vienna based software company, has provided a survey of electronic readable spectral databases, which includes many of the databases described below.

The Chemical Rubber Company Press's Atlas of Spectral and Physical Constants for Organic Compounds is a source for name-structure relationships, CAS Registry Numbers, boiling points, indices of refraction, solubilites, vibrational frequencies, uv-vis wave-lengths and molar absorptivities, NMR proton and carbon-13 chemical shifts, and mass spectral peak positions and relative intensities. This multi-volume set is available in the Montana Tech Library.

Among other sources for spectral data are the National Institute of Standards and Technology (formerly the National Bureau of Standards), which has infrared (IR), mass spectra (MS), ultraviolet-visible (UV-VIS), and electronic and vibrational data for a large number of compounds.

Another very useful database is SDBS - Integrated Spectral Database System for Organic Compounds developed and maintained by the Japanese National Institute of Materials and Chemical Research. SDBS contains 19,600 MS, 11,000 C-13 NMR, 13,500 proton NMR, 2000 ESR, 47,300 IR , and 3500 Raman spectra.

There are a large number of databases of IR spectra (see a review in Spectroscopy, 12(1):10, 1997), but three extensive historic collections can be found in the publications of the Aldrich Libraries of IR Spectra (containing both older dispersive and FTIR spectra), the Coblentz Society, and the Sadtler Division of Bio-Rad Laboratories, Inc. A somewhat dated set of the Aldrich spectra are available in the Organic and Analytical Chemistry Laboratory in CB 302.

Collections of NMR spectra (see a review in Spectroscopy, 10(8):18, 1995) include The Aldrich Library of C-13 and H-1 NMR Spectra, NMR spectra that are part of the Sadtler Division of Bio-Rad Laboratories, Inc. Have It All NMR system, and the SDBS databases described above.

Libraries of mass spectra (see a review by Doug Cameron in Spectroscopy, 10(9):16, 1995) include the NIST and SDBS databases described above.