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?

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 .

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

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 - 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 (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

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

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

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

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

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

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

UV/Vis Spectra 2

Mass Spectrometry Sources National Institute of Standards and Technology (NIST) Web Book: http://webbook.nist.gov/ 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/

National Institute of Standards and Technology (NIST) Web Book: http://webbook.nist.gov/

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

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 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

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

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

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

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

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

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

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

13C NMR Example http://www.cem.msu.edu/~reusch/VirtualText/Spectrpy/nmr/nmr1.htm

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

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

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

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

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

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

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

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/

BU Libraries Reference Staff

SLA PAM and CHEM Divisions

SLA Upstate New York Chapter

http://www.slideshare.net/