Spectra

 

 

Teaching Points
1.  Identify Compounds from Spectra
2.  Major Sources for Spectra
3.  Tutorials
4.  Spectral Sources on the Web
 
 

Steps to Follow to Identify Compounds from Spectra


1. Locate a spectrum of a known compound.
Use the sources listed in the Major Sources of Spectra
e.g.,
Aldrich, Sadtler, Hershenson, etc.

2. Indentify a compound from its spectrum.
a.  Make preliminary assignments of the compound's structure
based on information learned in class.
NMR: look for presence/absence of aromatic ring (8 6.7-9);
methyl (usually near 8 1); alkene H (usually 8 5-7), etc.
IR: certain peaks are characteristic of specific structure, e.g.,
frequency of carbonyl stretch, presence/absence if OH or NH,
of triple bonds, etc.
b.  Extend and confirm your preliminary assignments and assign other
diagnostic peaks by consulting your lab text and Silverstein/Bassler
Morrill, Spectrometric Identification of Organic Compounds). (on 
reserve) and Pavia, Introduction to Organic Laboratory Techniques
(on reserve).
c.  Decide on list of possible structures (may be partial structures or
model structures):

Look in sources listed in the "Major Sources for Spectra"
guide for the spectra of possible compounds/structures.

d.  Indentify correct compound from check of spectra sources.

 

Major Sources for Spectra

- For tips on how to use these sources, consult the guide "How to Use Major Sources for Spectra," also in this binder.

- For an extensive guide to all spectral sources in the Carlson Library, see the last section in this binder.

Infrared Spectra Sources

Aldrich Library of FT-IR Spectra. 3 vols. 1985.  (Ref QD 96 .I5 P66 1985).  
        Consult Molecular Formula and Compound Name Indexes in volume 3 to
        locate spectra of a specific compound.

Sigma Library of FT-IR Spectra.   2 vols. 1986.  (Ref QD 96 .I5 K45 1986).

Sadtler Handbook of Infrared Spectra. 1978. (Ref QC 453 .S73 1978).

Sadtler Infrared Grating Spectra. 13 vols.  1974.  (Ref QC 453 .S13).
        Look for a compound by name in the "Cumulative Alphabetical Index" or
        by molecular formula in the "Cumulative Molecular Formula Index."
 

Coblentz Society Desk Book of Infrared Spectra.  2 vols. 1980. 
        (Ref QC 457  .C685). Consult molecular formula or compound 
        name in  indexes in both volumes.

Handbook of Data on Organic Compounds.  7 vols.  1994. 
        (Ref QD 257.7 .H36 1994).   Consult the Molecular Formula 
        Index in volume 6 and the Compound Name Index in volume 7.

Hershenson, Herbert M.  Infrared Absorption Spectra.  2 vols.  
        1959, 1964. (Ref QC 437 .A1 I4).  
        Consult compound name index to identify the journal
        article that includes the spectra.  Check the "Journals Indexed" 
        section at the front of the book to decode the information needed
        to locate the journal article.

Nuclear Magnetic Resonance Spectra Sources

Aldrich Library of 13C and H FT NMR Spectra.  3 vols. 1993.  
        (Ref QC 462.85 .A44 1993). 
        Consult Molecular Formula or Compound 
        Name Indexes in volume 3 to locate spectra for a compound.

Aldrich Library of NMR Spectra.  2nd ed.  2 vols.  1983.  
        (Ref QC 762 .P69 1983).
        Consult Molecular Formula or Compound Name Indexes in volume 2.

Sadtler Handbook of Proton NMR Spectra.  2 vols.  1978. 
        (Ref QC 762 .S3 1978).

Sadtler Standard Nuclear Magnetic Resonance Spectra.  25 vols.  
        (Ref QC 453 .S13).
        Look for a compound by name in the "Cumulative Alphabetical Index" or
        by molecular formula in the "Cumulative Molecular Formula Index."  

Handbook of Data on Organic Compounds.  7 vols.  1994.
        (Ref QD 257.7 .H36 1994).  
        Consult the Molecular Formula Index in 
        volume 6 and the Compound Name Index in volume 7.
        
Hershenson, Herbert M.  Nuclear Magnetic Resonance and Electron Spin
        Resonance  Spectra.  1 vol.   1965.  (Ref QC 454 .H57n).  
        Consult compound name index  to identify the journal article that
        includes the spectra.  Check the "Journals Indexed" section at the 
        front of the book to decode the information needed to locate the
        journal article.

Mass Spectrometry Sources

Eight Peak Index of Mass Spectra.  8 vols. 1991.  
        (Ref QC 454 .M3 E5 1991).

McLafferty and Stauffer.  Important Peak Index of the Registry of Mass
        Spectra Data.  3 vols.  1991. (Ref QC 454 .M3 M38 1991).

McLafferty and Stauffer.  Wiley/NBS Registry of Mass Spectral Data.  
        7 vols.  1989.  (Ref QC 454 .M3 M395 1989).

Handbook of Data on Organic Compounds.  7 vols.  1994. 
        (Ref QD 257.7 .H36 1994).  Consult the Molecular Formula Index in 
        volume 6 and the Compound Name Index in volume 7.

Ultraviolet Spectra Sources

Friedel,  Robert A.  and Orchin, Milton.  Ultraviolet Spectra of Aromatic
        Compounds. 1951.  (Ref QC 459 .F89u).

Handbook of Data on Organic Compounds.  7 vols.  1994. 
        (Ref QD 257.7 .H36 1994).  Consult the Molecular Formula Index in 
        volume 6 and the Compound Name Index in volume 7.

Sadtler Handbook of Ultraviolet Spectra.  1979.  (Ref QC 459 .S25 1979).

Hershenson, Herbert M.   Ultraviolet and Visible Absorption Spectra.  
        3 vols.  1956,  1966. (Ref QC 437 .H57u). 
        Consult compound name index to identify the
        journal article that includes the spectra.  Check the "Journals Indexed"
        section at the front of the book to decode the information needed to locate 
        the journal article.

Scott, Alastair I.  Interpretation of the Ultraviolet Spectra of Natural 
        Products. 1964.  (Ref QD 476 .S42i). 
        Excellent book for information about UV spectra.

 

Tutorials

Introduction to spectroscopy [computer file] : IR, NMR, CMR, mass spec / author, Fred W. Clough. Version 2.0. Campton, NH : Trinity Software, c1994. 2 computer disks : col. ; 3 1/2 in. + 1 user's manual (22 p. : ill. ; 22 cm.) NOTES: System requirements: Macintosh computer; 4MB of RAM; System 6.x or 7.x; 5MB free hard disk space; HyperCard 2.x or HyperCard Player 2.x; color monitor highly recommended. Audience: Students in undergraduate level organic chemistry or advanced undergraduate spectroscopy classes. Summary: Programs present principles and strategies to interpret various spectra using reviews, tutorials and quizzes. Language: English Year: 1994. ISBN 0-927365-47-2 (manual)

IR Mentor Pro
http://www.bio-rad.com/68141.html
IR Mentor Pro is designed to improve interpretational skills and assist with the everyday interpretation of infrared spectra. IR Mentor Pro contains over 500 Frequencies and over 200 Functional Groups. IR Mentor CD Power Pack includes IR Mentor Pro with Media Link electronic CD-ROM version of "Infrared Characteristic Group Frequencies"-second edition by George Socrates. Produced by Bio-Rad Laboratories, A Division of Sadtler Research Laboratories. http://www.bio-rad.com/
 


Spectral Resources Available on the Internet

ACD Interactive Lab
http://www.acdlabs.com/
Predicts HNMR and CNMR spectra for compounds (only non-charged, non- organometallic structures with up to 255 heavy atoms can be processed).

JICST Factual Databases
http://www-fact.tokyo.jst-c.go.jp
Includes Crystal Structure, Mass Spectral, and Thermophysical and thermochemical databases. Also includes Crystal Structure search by WAIS.

NIST WebBook
http://webbook.nist.gov/
Contains IR spectra for over 5000 compounds and mass spectra for over 8000 compounds.
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Last Modified: July 08, 1999
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