2/18/2010
Spectra
S
t and
d
Spectroscopy:
Library Resources
Michael White
Engineering
g
g and Science Libraryy
January 2010
Topics
Where can I find spectra?
 Library guide to spectral resources
 Research databases
o SciFinder Scholar
o Beilstein/Gmelin
 Online libraries and databases
 Handbooks and other print sources
1
2/18/2010
http://library.queensu.ca/spectra
SciFinder
 World’s premier chemical database
o 33 million organic
g
and inorganic
g
compounds
p
o 14 million reactions
o 1+ billion predicted and experimental properties
 Type of spectra:
o Experimental:
o Calculated:
 Available:
o Web
W b ((registration)
i
i )
o Engineering & Science Library workstations
2
2/18/2010
Name = Caffeine
CAS Registry No. = 58-08-2
Searching Formulas
 Scifinder searches molecular formulas in Hill Order.
o Organic = C#
C#, H#
H#, other atoms in alphabetical order
o Inorganic = Atoms in alphabetical order
Caffeine
(CH3)3C5HN4O2
Linear order
C8 H10 N4 O2
Hill order
3
2/18/2010
Get References
Suppliers
Regulations
Get Reactions
Full Record
4
2/18/2010
5
2/18/2010



6
2/18/2010
Online?
1951 to present
In Library?
1929 2008
1929-2008
QD1 .C3
Beilstein/Gmelin Crossfire
 Database of chemical “facts”
o Beilstein = 30 million organic substances
o Gmelin = 2 million inorganic/organometallic substances
o 800+ million experimental values reported in the chemical
literature
 Links to chemical literature
 Access
o CrossFire Commander 7.1 client
o Engineering & Science Library
o Download for use on campus
7
2/18/2010
CAS #
Name
8
2/18/2010
“Click on Start Search
Search found 8 substances
9
2/18/2010
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.
10
2/18/2010
Spectral Data Libraries
 Government Research Centres
o NIST Chemistry Web Book (US)
o SDBS: Spectral Database for Organic Compounds (Japan)
 Universities
o NMRShiftDB
 Manufacturers
o Sigma-Aldrich Catalogue
Sigma Aldrich
 Leading manufacturer of biochemical and chemical products.
 Aldrich library of FT-IR spectra
o Ref. QD96 .I5 P66 1985
 Aldrich library of NMR spectra
o Ref. QD96 .N8 P68 1983
 Web site (www.sigma-aldrich.com)
o
o
o
o
Thousands
Th
d off NMR and
d IR spectra
Search by name, CAS #, keyword, formula, substructure, etc.
Access to physical properties, MSDS docs, and structures
Free
11
2/18/2010
Sigma-Aldrich Web Site
12
2/18/2010
NIST Chemistry WebBook
 U.S. National Institute of Standards and Technology
o Leading producer of standard reference data
 URL = webbook.nist.gov
 Free (government site)
 Spectra:
o IR
o MS
o UV/Vis
UV/Vi
16,000
15,000
01 600
01,600
 Many other physical and thermodynamic properties
13
2/18/2010
NIST UV/Vis Spectrum
SBDS: Spectral Database for Organic
Compounds
 Japan National Institute of Advanced Industrial Science
and Technology
 Free (government site)
 Spectra coverage (#):
o
o
o
o
o
ESR
IR
MS
NMR
Raman
02,500
50,500
23,500
26 800 (1H and 13C)
26,800
03,500
 Search by Name, Formula, MW, CAS #, # of Atoms, e.g.
C, H, N...
14
2/18/2010
caffeine
C8H10N4O2
58-08-2
15
2/18/2010
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
p
Compounds
o Ref QD246 .D5 1996t
 Dictionary of inorganic
compounds
o QD148 .D53 1992
16
2/18/2010
Other Resources
 Encyclopaedia of Spectroscopy
o Ref.
Ref QC450.3
QC450 3 .P47
P47 1995t
 IUPAC “Orange Book” - Compendium of Analytical
Nomenclature – definitions for 6,000 analytical terms
o http://www.iupac.org/publications/analytical_compendium/
 Search QCAT for other books:
o Keyword:
o Subject:
polymers AND nmr AND spectra
copper spectra
Infrared spectra
Ultraviolet spectroscopy
Spectrum analysis
Contact Info
 E-mail:
 Phone:
[email protected]
533 6785 (office)
533-6785
 Engineering & Science Library
o Mon.  Fri., 9:00-5:00
 Chernoff Office Hours (Jan. 18-Apr. 9)
o Mon. & Thu., 1:00-3:00
o 4th floor
fl
lounge
l
17