Chemistry

Quantitative data derived from NMR spectroscopic investigations of biological macromolecules from the University of Wisconsin.

Files of visible, Raman, and IR spectra of minerals, plus links to other collections from CalTech.

An open-source web database of organic structures and their nuclear magnetic resonance spectra which allows for spectrum prediction as well as searching spectra, structures, and other properties

An integrated database of Raman spectra, X-ray diffraction and chemistry data for minerals.

SDBS is an integrated spectral database system for organic compounds including 6 different types of spectra under a directory of the compounds. The six spectra are as follows, an electron impact Mass spectrum (EI-MS), a Fourier transform infrared spectrum (FT-IR), a 1H nuclear magnetic resonance (NMR) spectrum, a 13C NMR spectrum, a laser Raman spectrum, and an electron spin resonance (ESR) spectrum.

Contains a compilation of NMR spectra and problems as well as an extensive bibliography of literature in NMR spectroscopy.

Allows searches of mass spectroscopy

PubChem records with spectral data have a Table of Content (TOC) section labelled “Chemical and Physical Properties” with a “Spectral Properties” subsection. One can use the TOC to jump to a given type of spectral data content. Clicking the SpectraBase image or the HMDB link directs the user to an external web page for that compound, where one can further interact with the spectral information.

"The Atomic Spectra Database (ASD) contains data for atom and ion transitions, and energy levels. Lines are included for the first 99 elements in the periodic table. The energy level tables also contain ionization limits. ASD contains data on about 950 spectra, with about 144,400 lines from 0.4 to 5,000,000 angstroms in wavelength, plus about 77,000 energy levels."

Contains IR, mass, electronic/vibrational, and UV/VIS spectra as well as constants of diatomic molecules (spectroscopic data) and ion energetics data, etc., drawn from various evaluated sources.

"Three databases of diatomic, triatomic, and hydrocarbon molecules were originally published as spectral tables in the Journal of Physical and Chemical Reference Data. Each covers primarily the microwave region with some data for the radio frequency region. Rotational spectral lines for 121 diatomic molecules, 55 triatomic molecules, and 91 hydrocarbons have been tabulated. The isotopic molecular species, assigned quantum numbers, observed frequency, estimated measurement uncertainty, and reference are given for each transition."

Version 4.1 provides "access to the energies of many photoelectron and Auger-electron spectral lines. Resulting from a critical evaluation of the published literature, the database contains over 22,000 line positions, chemical shifts, doublet splittings, and energy separations of photoelectron and Auger-electron lines. A highly interactive program allows the user to search by element, line type, line energy, and many other variables. Users can easily identify unknown measured lines by matching to previous measurements."