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Resources for Chemistry : Spectral
Data
The Directory is a free resource on the CHEMEXPER site. The database
currently lists more than 100,000 chemicals from an international range
of suppliers and can be searched by molecular formulas, IUPAC names,
common names, CAS numbers, catalogue numbers, substructures or physical
characteristics in different languages and in combinations of those data..
It contains IR spectra (via interactive applet) for various compounds.
Data is submitted from various sources and should not be considered to
be critically evaluated.
A PAID Internet
service allowing users to upload an infrared or Raman spectrum
and compare it to thousands of standard compounds in spectral
libraries. It costs about $25 to do a spectral search or $10
to search a text file of the names of materials. A large number
of IR libraries that contain nearly 72,000 compounds of forensic
and industrial interest are available, and 16,000 Raman spectra
are available for comparison.
A PAID Internet
service allowing users to upload an infrared or Raman spectrum
and compare it to thousands of standard compounds in spectral
libraries. It costs about $25 to do a spectral search or $10
to search a text file of the names of materials. A large number
of IR libraries that contain nearly 72,000 compounds of forensic
and industrial interest are available, and 16,000 Raman spectra
are available for comparison.
A PAID Internet
service allowing users to upload an infrared or Raman spectrum
and compare it to thousands of standard compounds in spectral
libraries. It costs about $25 to do a spectral search or $10
to search a text file of the names of materials. A large number
of IR libraries that contain nearly 72,000 compounds of foren
sic and industrial interest are available, and 16,000 Raman spectra are available for comparison. NIAIST has made available for downloading and reproduction purposes the following: 47,300 ir spectra; The Atomic Spectra Database (ASD) contains data
for radiative transitions and energy levels in atoms and atomic ions.
Data are included for observed transitions of 99 elements and energy
levels of 56 elements. ASD contains data on about 950 spectra from
about 1 Å (Ångströms) to 200 µm (micrometers),
with about 72,000 energy levels and 102,000 lines, 40,000 of which
have transition probabilities listed. The most current NIST-evaluated
data associated with each transition are integrated under a single
listing.
Each page of the ASD database (except the ASD home page) includes a menu bar displayed at the top of the page which can be used to navigate through the database.
Provides a textual description
of the contents of the database and access to the lists of
Holdings for Spectral Line and Energy Level Data.Each page
of the ASD database (except the ASD home page) includes a
menu bar displayed at the top of the page which can be used to navigate
through the database.
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 available 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.
Web database for organic structures and their NMR spectra. It allows
for spectrum prediction (currently only for carbon) as well as for searching
spectra, structures and other properties. It features peer-reviewed submission
of datasets by users. As of October 2004, the database contained about 11,000
structures and about 12,000 assigned spectra. Some browser compatibility issues;
must have JavaScript and Java VM enabled.
(U. of Arizona) FT-IR and NMR spectra of most compounds in the catalog are downloadable as PDF
files. Search by catalog number, name, formula, CAS registry number. Chemical/physical
information, structure image are displayable. Free registration is required. The NIST X-ray Photoelectron
Spectroscopy (XPS) Database gives easy 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 19,000 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. (NIST)
Describes the differences of standard spectra sources, how to use, plus some
links to those freely available on the WWW.
A significant & detailed page on spectra.
See also:
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