Spectroscopy Sources 6 1 07

Spectroscopy for the Unpolarized How to Find Spectra and Spectroscopic Information Elizabeth Brown Binghamton University Libraries [email_address] SLA 2007 Annual Conference June 5, 2007

Spectroscopy for the Unpolarized
What is Spectroscopy?
Why are spectra taken and recorded?
Spectra Types Electromagnetic, Mass Spectrometry
Primary Spectra types
Sample spectra and features
Creation of spectra
Literature Sources
Less Common Spectra
Searching Strategies for locating spectra
Web Resources for Spectroscopy

What is Spectroscopy?
Spectroscopy is the study of the interaction between radiation and matter.
Spectrometry is the measurement of these interactions.
An instrument which performs the measurements is a spectrometer or spectrograph .
A plot or graph is referred to as a spectrogram or spectrum .

Why are Spectra taken and recorded?
Observe how substances behave at certain energy levels
Serve as identification tools for a chemical substance
Help predict behavior of unknown substances or newly synthesized materials from ones already characterized

Types of Spectroscopy
Electromagnetic spectroscopy - interactions with electromagnetic radiation, or light. (UV, Visible, IR, X-Ray)
Mass spectroscopy (Mass Spectrometry) - interaction of charged species with a magnetic field, giving rise to a mass spectrum.
Nuclear Magnetic Resonance (NMR)
Less common in the literature:
Electronic spectroscopy - electrons
Mechanical spectroscopy – macroscopic effects (vibrations, acoustics, etc.)

Electromagnetic Spectroscopy - The Electromagnetic Spectrum

Electromagnetic Spectroscopy
Infrared (IR)
Visible and Ultraviolet (UV)
X-Ray
Lower to higher energy levels

Infrared Spectra Sources
Sadtler Research Laboratories Spectra Collection (Bio-Rad KnowItAll U)
Standard Infrared
IR Grating Spectra
Standard Grating Spectra
Standard IR Grating Spectra
IR Prism Spectra
Standard Infrared Vapor Phase Spectra
Coblenz Society Spectra, 1969-1977
The Aldrich Library of Infrared Spectra, Pouchert, 1981
The Aldrich Library of FT-IR Spectra, Keller, 1986

Infrared Spectra Sources (2)
FDM Library Search (Fiveash Data Management) http://www.fdmspectra.com/FDM_Library_Search.htm
FDM FTIR Spectra of Polymers and Polymer Additives FDM FTIR Spectra of Surfactants FDM FTIR Spectra of Organic Compounds FDM FTIR Spectra of Minerals and Inorganic Compounds
National Institute of Standards and Technology (NIST) Web Book: http://webbook.nist.gov/
Spectral Database for Organic Compounds (SDBS),
National Institute of Advanced Industrial Science and Technology (AIST), Japan. http://www.aist.go.jp/RIODB/SDBS/cgi-bin/cre_index.cgi
Advanced Chemistry Development (ACD) Labs – Optical Databases Download Page http://www.acdlabs.com/download/db/uv_ir.html
Thermodynamics Research Center (TRC), Texas A & M University, Infrared Spectra Data
American Petroleum Institute (API) Catalogue of Infrared Spectral Data

Infrared Spectra - Aids
Infrared Band Handbook, 2 nd ed. Szymanski, 1970
Infrared and Raman Characteristic Group Frequencies, 3 rd ed., Socrates, 2000
Tabulation of Infrared Spectral Data, Dolphin, 1977
IR Absorption Frequencies: http://www.chem.ucla.edu/~webspectra/irtable.html

IR Spectra
http://www.cem.msu.edu/~reusch/VirtualText/Spectrpy/InfraRed/infrared.htm

Visible and Ultraviolet (UV) Spectra Sources
Sadtler Research Laboratories Spectra Collection (Bio-Rad KnowItAll U):
Standard Ultraviolet Spectra
NIST WebBook: http://webbook.nist.gov/
Advanced Chemistry Development (ACD) Labs – Optical Databases Download Page http://www.acdlabs.com/download/db/uv_ir.html
Thermodynamics Research Center (TRC), Texas A & M University, Selected Ultraviolet Spectral Data
DMS UV Altas of Organic Compounds, Plenum, 1967

UV/Vis Spectra 1
http://www.cem.msu.edu/~reusch/VirtualText/Spectrpy/UV-Vis/spectrum.htm

UV/Vis Spectra 2

Mass Spectrometry Sources
American Petroleum Institute (API) Selected Mass Spectral Data
Advanced Chemistry Development (ACD) Labs – MS Databases Download Page
http://www.acdlabs.com/download/db/ms.html
Mass Spectrometry Tutorial http://www.chem.arizona.edu/massspec/

Mass Spectra
Br-CH 3
79 Br
81 Br
13 C
14 C

Nuclear Magnetic Resonance (NMR) Sources
The Aldrich Library of NMR Spectra, Pouchert, 1983
The Aldrich Library of 13 C and 1 H FT NMR Spectra, Pouchert, 1993
Sadtler Research Laboratories Spectra Collection (Bio-Rad KnowItAll U)
Standard Carbon-13 NMR Spectra
Standard NMR Spectra
Spectral Database for Organic Compounds (SDBS),
National Institute of Advanced Industrial Science and Technology (AIST), Japan. http://www.aist.go.jp/RIODB/SDBS/cgi-bin/cre_index.cgi

Nuclear Magnetic Resonance (NMR) Sources (2)
Thermodynamics Research Center (TRC), Texas A & M University, 13 C NMR Spectra Data
Selected Nuclear Magnetic Resonance Spectral Data
NMR ShiftDB (open NMR database on the web) http://nmrshiftdb.ice.mpg.de/
Advanced Chemistry Development (ACD) Labs – NMR Databases Download Page http:// www.acdlabs.com/download/db/nmr.html
NMR Spectra of Polymers and Polymer Additives, Brandolini, 2000
Handbook of Proton-NMR Spectra and Data, Asahi Research Center, 1985

NMR Spectra
http://www.cem.msu.edu/~reusch/VirtualText/Spectrpy/nmr/nmr1.htm

Sample H-NMR Spectra

13C NMR Example

Less Common Spectra
Lots of acronyms for spectra types
Some will have literature sources of spectra
Most will only be available from searching the chemistry or physics literature

Less Common Spectroscopy Types
Raman Spectroscopy
Auger electron spectroscopy
Dielectric spectroscopy
Circular Dichroism spectroscopy
Atomic Emission Spectroscopy
Plasma Emission Spectroscopy
Glow discharge-optical emission spectrometry (GD-OES)
Inductively coupled plasma-atomic emission spectrometry (ICP-AES)
Laser Induced Breakdown Spectroscopy (LIBS) (LIBS), also called Laser-induced plasma spectrometry (LIPS)
Microwave-induced plasma (MIP)
Spark or arc (emission) spectroscopy.
Thermal infrared spectroscopy
Photoemission spectroscopy
Mössbauer spectroscopy
X-Ray Photoelectric Spectroscopy

Search Strategies: Locating Spectra in the Literature
Know IUPAC and common names for chemical substance
Find CAS Registry Number – some sources index by Registry Number
Identify functional groups and other distinguishing features of substance
Ask patron or identify a similar substance as a reference

Search Strategies (2)
Search acronyms as well as full spellings of spectra types to find literature sources
Journal articles with spectra frequently have
different types of spectra for one chemical substance
Same spectra for a group of related substances
Preparation papers are more likely to have spectra

Databases for Spectral Searching
Chemical Substances, chemical spectra :
Scifinder Scholar, Beilstein, Gmelin
Spectroscopy Theory : INSPEC

Web Resources for Spectroscopy
Science of Spectroscopy http://www.scienceofspectroscopy.info/
SLA Chemistry Division Information Competencies http://units.sla.org/division/dche/il/index.htm
Finding Chemical Spectra and Spectral Data, UT-Austin Chemistry Library http://www.lib.utexas.edu/chem/info/spectra.html
Bio-Rad KnowItAll University Online Spectra Database
http:// www.knowitall.com/academic/welcome.asp

Acknowledgements
BU Libraries Reference Staff
SLA PAM and CHEM Divisions
SLA Upstate New York Chapter
http://www.slideshare.net/

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Spectroscopy Sources 6 1 07

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