Teaching Points
1. Identify Compounds from Spectra
2. Major Sources for Spectra
3. Tutorials
4. Spectral Sources on the Web
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"
|
| d. | Indentify correct compound from check of 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.
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.
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.
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.
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/
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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