2010 chem 222 spectra - queen's university · aldrich library of ft-ir spectra o ref. qd96 .i5...
TRANSCRIPT
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S t dSpectra and Spectroscopy:
Library Resources
Michael WhiteEngineering and Science Libraryg g y
January 2010
Topics
Where can I find spectra? Library guide to spectral resources Library guide to spectral resources Research databases
o SciFinder Scholaro Beilstein/Gmelin
Online libraries and databases Handbooks and other print sources
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http://library.queensu.ca/spectra
SciFinder
World’s premier chemical databaseo 33 million organic and inorganic compoundsg g po 14 million reactionso 1+ billion predicted and experimental properties
Type of spectra:o Experimental: o Calculated:
Available:W b ( i i )o Web (registration)
o Engineering & Science Library workstations
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Name = Caffeine
CAS Registry No. = 58-08-2
Searching Formulas
Scifinder searches molecular formulas in Hill Order. o Organic = C# H# other atoms in alphabetical ordero Organic C#, H#, other atoms in alphabetical ordero Inorganic = Atoms in alphabetical order
Caffeine
(CH ) C HN O C8 H10 N4 O2(CH3)3C5HN4O2 C8 H10 N4 O2
Linear orderHill order
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Get ReferencesGet References
Suppliers
Regulations
Get Reactions
Full Record
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Online? 1951 to present
In Library? 1929 2008
QD1 .C3
1929-2008
Beilstein/Gmelin Crossfire
Database of chemical “facts”o Beilstein = 30 million organic substanceso Beilstein 30 million organic substanceso Gmelin = 2 million inorganic/organometallic substanceso 800+ million experimental values reported in the chemical
literature
Links to chemical literature Access
o CrossFire Commander 7.1 cliento CrossFire Commander 7.1 cliento Engineering & Science Libraryo Download for use on campus
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Name
CAS #
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“Click on Start Search
Search found 8 substances
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Scroll Down to See Available Properties
Link to reference
Click on “Full Text” to retrieve PDF or
check for a print copy in the library.
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Spectral Data Libraries
Government Research Centreso NIST Chemistry Web Book (US)o NIST Chemistry Web Book (US)o SDBS: Spectral Database for Organic Compounds (Japan)
Universitieso NMRShiftDB
Manufacturerso Sigma-Aldrich Catalogue
Sigma Aldrich
Leading manufacturer of bio-chemical and chemical products.chemical and chemical products.
Aldrich library of FT-IR spectrao Ref. QD96 .I5 P66 1985
Aldrich library of NMR spectrao Ref. QD96 .N8 P68 1983
Web site (www.sigma-aldrich.com)Th d f NMR d IR o Thousands of NMR and IR spectra
o Search by name, CAS #, keyword, formula, substructure, etc.o Access to physical properties, MSDS docs, and structureso Free
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Sigma-Aldrich Web Site
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NIST Chemistry WebBook
U.S. National Institute of Standards and Technology o Leading producer of standard reference data o Leading producer of standard reference data
URL = webbook.nist.gov Free (government site) Spectra:
o IR 16,000o MS 15,000
UV/Vi 01 600o UV/Vis 01,600
Many other physical and thermodynamic properties
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NIST UV/Vis Spectrum
SBDS: Spectral Database for Organic Compounds
Japan National Institute of Advanced Industrial Science and Technologyand Technology
Free (government site) Spectra coverage (#):
o ESR 02,500o IR 50,500o MS 23,500o NMR 26 800 (1H and 13C)o NMR 26,800 (1H and 13C)o Raman 03,500
Search by Name, Formula, MW, CAS #, # of Atoms, e.g. C, H, N...
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C8H10N4O2
caffeine
58-08-2
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Caffeine MS
Print Handbooks & Indexes
Selected indexes for locating spectra in the journal literature include:
Handbook of Data on Organic Compounds (HODOC)o Ref QD257.7 .H36 1994
Dictionary of Organic Compoundsp
o Ref QD246 .D5 1996t
Dictionary of inorganic compounds
o QD148 .D53 1992
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Other Resources
Encyclopaedia of Spectroscopyo Ref QC450 3 P47 1995to Ref. QC450.3 .P47 1995t
IUPAC “Orange Book” - Compendium of Analytical Nomenclature – definitions for 6,000 analytical termso http://www.iupac.org/publications/analytical_compendium/
Search QCAT for other books:o Keyword: polymers AND nmr AND spectra
copper spectracopper spectra
o Subject: Infrared spectraUltraviolet spectroscopySpectrum analysis
Contact Info
E-mail: [email protected] Phone: 533 6785 (office) Phone: 533-6785 (office)
Engineering & Science Libraryo Mon. Fri., 9:00-5:00
Chernoff Office Hours (Jan. 18-Apr. 9)o Mon. & Thu., 1:00-3:00
4th fl lo 4th floor lounge