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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.
The complete packages are several Gigabytes in size and requires site and confirmation codes to register the product after it is installed and for the quarterly updates issued by Cambridge Crystallographic Data Centre.
The CSD contains X-ray and neutron diffraction analyses of carbon-containing molecules having up to 1000 atoms (including hydrogens):
* Compounds of the main group elements
* Metal complexes
The CSD covers peptides of up to 24 residues; higher oligomers are covered by the Protein Data Bank.
The CSD covers mono-, di- and tri-nucleotides; higher oligomers are covered by the Nucleic Acids Database.
There is a small overlap between the CSD and the Inorganic Crystal Structure Database (ICSD) in the area of molecular inorganics. Information on other metal-containing structures can also be found in the Metals and Alloys Crystallographic Database (CRYSTMET).
Web CSD has a built-in editor for structure/similarity searching and structures can be viewed in JMol or AstexViewer. These all run on Java so it may be a bit slow to load. You also have to allow for popups and accept a digital certificate.
The ICSD is a searchable database of more than 93,000 inorganic structures, including pure elements, minerals, metals, and intermetallic compounds. Search by fields such as element(s), citation information (author/journal/title/years), chemical/mineral na
This is the inorganic counterpart of the Cambridge Structural Database (Bergerhoff, Hundt, Sievers and Brown, J.Chem.Inf.Comput.Sci., 23, 66, 1983). The ICSD is produced by FIZ Karlsruhe, D-7514 Eggenstein-Leopoldshafen, Germany, in conjunction with the National Institute of Standards and Technology, U.S.A.
International Tables for Crystallography Online provides the full set of all the Volumes A to G including A1 (6000 pages) in pdf format and provides access to the International Tables Online site hosted by the International Union of Crystallography.
The tutorials demonstrate common features and applications; hints and shortcuts; embedded application software in the PDF; use of embedded editorial and quality analyses; and different features in each database.
Phase Equilibria Diagrams contains more than 23,000 critically evaluated phase diagrams for oxides, salts, carbides, nitrides, borides, compound semiconductors and chalcogenides. Published online in collaboration with the American Ceramic Society and NIST in full text and diagram display.
Directory to the best and most commonly used crystallography programs
PC-PDF [electronic resource] : PDF card retrieval/display system
SCI Reference QC482.D5 P68 The ICDD powder diffraction file (PDF) is a collection of single phase X-ray powder diffraction patterns, maintained and distributed by the International Centre for Diffraction Data.
The data for each pattern are presented in the form of tables of characteristic interplanar spacings and the corresponding relative intensities. Miller indices and other supplemental data, such as crystal system, density, or cell information, are also included when known.
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.