A GUIDE TO FINDING SPECTRA
This guide is an annotated list of material held by the UBC Library that contains spectral
data, or that comprises or includes indexes to spectral data. Some Internet sources are
also included.
The list is arranged in groups. First, sources are organized into sections by spectroscopic
technique, and then into subsections by chemical class. Sources that list chemicals
generally are given in decreasing order of the number of spectra they contain. Sources in
subsections relating to specific chemical classes are listed alphabetically, in order of
chemical category.
Most entries for individual works describe the format (graphs, tables, etc.) and explain
any other indexes or special features included, besides the usual alphabetical and
molecular formula indexes.
This guide is derived from a user aid prepared by Ruth Coman, Science Reference
Library, British Library in 1977.
CONTENTS:
Compendia of spectral data
Nuclear Magnetic Resonance
A. Proton magnetic resonance
B. C-13 magnetic resonance
Electron Spin Resonance
Infrared
Raman
Ultraviolet
Mass
Emission
Other
Further information
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COMPENDIA OF SPECTRAL DATA
Indexes and bibliographies:
ZQC 451 B758 1977, Sci & Eng Reference
Coman, R. A guide to the published collections of spectral data held by the SRL.
London: Science Reference Library, 1977.
Describes works published before 1977. Extensive, based on the collection at the British
Library. Organized by spectral methods and types of substances.
QD 95 M311 1974, Sci & Eng Reference
Comprehensive index of API-44 and TRC selected data on thermodynamics and
spectroscopy. 2nd ed. Texas College Station, 1974.
Comprehensive index to all UV, IR, Raman, NMR and mass spectra published by the
American Petroleum Institute Research Project 44 and the Thermodynamics Research
Center Data Project in Spectral data. To look up a compound, consult the index for the
desired compound, note the index code letter for the type of spectra and the spectra
number, and choose the appropriate folder.
Collections of spectral data of various types:
QD 95 M3 1959, Sci & Eng Reference
Spectral Data. Texas A&M University, Thermodynamics Research Center, 1959Five types of spectra: UV-visible, IR, Raman, NMR, and mass spectra, primarily for
hydrocarbons important in the chemical industry, and shelved in loose-leaf folders.
Access is through the formula index on green pages in each folder, or us the
Comprehensive index of API-44 and TRC selected data on thermodynamics and
spectroscopy, which indexes the entire series. Folders are coded according to type of
spectra: Infrared (index code B); ultraviolet (index code C); Raman (index code D); mass
(index code E); and NMR (index code F).
Organic compounds (excluding hydrocarbons), inorganic compounds from lighter
elements; ca. 61,000.
Graph form.
http://www.aist.go.jp/RIODB/SDBS/menu-e.html
SDBS: Integrated spectral database for organic compounds. National Institute of
Materials and Chemical Research, Japan.
Organic compounds; 30,000.
MS, 13C NMR, 1H NMR, ESR, IR and Raman spectral data.
QD 255.5 E4 P76 CD-ROM, Sci & Eng Reference
Properties of organic compounds. CRC Press. Boca Raton, Fla.: CRC Press, 1996.
Organic compounds; 27,500.
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“Provides physical property and spectral data for over 27,500 organic chemical
compounds. Data may be accessed by substructure searches, physical property searches,
spectral peak searches, or any combination thereof.”
QD 291 G738 1975 V. 1-6, Sci & Eng Reference
Grasselli, Jeanette G. Atlas of spectral data and physical constants for organic
compounds. 2nd ed. Cleveland: CRC Press, 1975.
Organic compounds; 21,000
Tabulated data for IR, Raman, NMR, and mass spectra from various published
collections. Volume 1 contains name/synonym directory, structures, and spectroscopic
aids; volumes 2-4 contain data tables; volumes 5-6 have indexes of molecular weight,
physical constants, Wiswesser Line Notations etc.
http://www.spectra.galactic.com/spconline
Spectra online is “a free searchable database containing over 6,000 spectra of IR, MS,
NMR (proton, carbon and other nuclei), UV/VIS and NIR spectra. Pure compounds
include chemical formula, CAS number, chemical name, chemical structures (you will
need MDL’s Chime plug-in to view chemical structures).”
QC 462.85 T313 1989, Sci & Eng Reference
Pretsch, Erno. Tables of spectral data for structure determination of organic compounds.
2nd ed. Berlin; New York: Springer-Verlag, 1989.
NMR, 13C, Infrared, Mass, UV-visible data and their correlation and molecular
structures. Name index.
ULTRAVIOLET SPECTRAL DATA
Indexes and bibliographies:
ZQC 451 A1 U4, Sci & Eng Reference
Hershenson, H.M. Ultraviolet and visible absorption spectra. Index 1930-54; 1955-59;
1960-63. New York: Academic Press.
Organic, organometallic and inorganic compounds; 73,000 entries.
Compound name index.
Collections of UV spectral data:
QC 437 O65 1960-1989, Sci & Eng Reference
Organic electronic spectra data. New York: Interscience, 1960Organic compounds; 250,000+
Tabulated data.
QD 291 G738 1975, Sci & Eng Reference
Graselli, J.G. and W.M. Ritchey. Atlas of spectral data and physical constants for
organic compounds. 2nd ed. Cleveland: CRC Press, 1975.
3
Organic compounds; 10,391.
Tabulated data. Molecular weight index; melting point index; boiling point index;
chemical structure and substructure index (Wiswesser line notation); wave number index;
numerical index of source curves.
QD 291 H5 1967, Sci 7 Eng Reference; Woodward Library
Hirayama, K. Handbook of ultraviolet and visible absorption spectra of organic
compounds. New York: Plenum Press Data Division, 1967.
Organic compounds; 8,443.
Tabulated data. Classified sequence (chromophoric group); index of absorption maxima.
QC 434 L322, Sci & Eng Reference
Lang, L. Absorption spectra in the ultra-violet and visible region. New York: Academic
Press, 1961Organic and inorganic compounds; 8,443.
Graph form. Twenty volumes of spectra with several cumulative indexes as well as name
and formula indexes in each volume. Mainly spectra of organic substances but some
inorganic compounds are included.
QC 459 S33 1979, Sci & Eng Reference
Simons, William W. Sadtler handbook of ultraviolet spectra. Philadelphia: Sadtler,
1979.
Organic compounds; 1,600.
2,000 UV spectra representing the neutral, base, and acid scans for 1,600 compounds.
Spectra arranged according to functional groups of the corresponding compounds.
Indexed by compound names and by wavelength location and absorptivity of spectral
peaks.
QC 459 M6 1950 V. 1-5, Main
Moore, C.E. An ultraviolet multiplet table. Washington, D.C.: U.S. Government
Printing Office, 1950. (Circular of the National Bureau of Standards; 488).
Elements; 88.
Tabulated data.
QC 459 U85, Sci & Eng Reference
Perkampus, H.H. et al. UV atlas of organic compounds. London: Butterworths, 196671.
Organic and inorganic compounds; 1,060.
Graph form. Five volumes of spectra with a cumulative, formula index in volume 5.
Brief discussions of main features of the spectra of functional groups and certain
structural constituents. Spectra of some inorganic compounds are included.
QC 459 S33 1979, Sci & Eng Reference
Simons, William W. (ed.). The Sadtler handbook of ultraviolet spectra. Philadelphia:
Sadtler, 1979.
Organic compounds; 1,600
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Graph form. 2,000 UV spectra representing the neutral, base, and acid scans for 1,600
compounds. Spectra arranged accordinig to functional groups of the corresponding
compounds. Indexed by compound names and by wavelength location and absorptivity
of spectral peaks.
QD 95 M3 1959 V. 12-13, Sci & Eng Reference
Selected ultraviolet spectral data. TRC Data Project 44. Texas: Thermodynamics
Research Center, 1959Organic compounds (excluding hydrocarbons), inorganic compounds from lighter
elements; 1,393.
Graph form.
http://www.science-softcon.de/uv-vis.htm
UV/Vis spectra data base of atmospheric constituents contains more than 1,200 spectra of
about 120 atmospheric constituents and is accessible free-of-charge.
Correlation tables for UV spectral data:
QD 272 S6 P47 1974, Sci & Eng Reference
Pestemer, M. Correlation tables for the structural determination of organic compounds
by ultraviolet light absorptiometry. Weinheim: Verlag Chemie, 1974.
Organic compounds; 23,000
Sequence: increasing unsaturation, then atoms additional to C, H and decreasing
wavelengths.
Indexes and bibliographies of specific chemical classes:
QD 421 H55 1964, Woodward Library
Hesse, M. Indolalkaloide in Tabellen. Berlin: Springer-Verlag, 1964.
Indole alkaloids; ca. 600.
Collections of UV spectral data of specific chemical classes
QC 463 A5 H65 1965, Sci & Eng Reference; Woodward Library
Holubek, J. and O. Strouf. Spectral data and physical constants of alkaloids. Prague:
Publishing House of the Czechoslovak Academy of Sciences; London: Heyden, 1965.
Alkaloids; 1,000.
Graph form. Plant name index.
QV 350 U42 1978, Woodward Library
Umezawa, H. Index of antibiotics from actinomycetes. Tokyo: Japan Scientific
Societies Press, 1978.
Antibiotics from actinomycetes; ca. 800.
QD 95 F8 1951, Main
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Friedel, R.A. and M. Orchin. Ultraviolet spectra of aromatic compounds. New York:
Wiley, 1951.
Aromatic compounds; 1951.
Graph form.
http://chem01.usca.sc.edu/chemistry/spectra/uvvis/index.html
USCA UV/VIS spectra. University of South Carolina.
Dyes and indicators; ca. 40.
QD 441 O38 1962A, Main, Woodward
Jurd, L. “Spectral properties of flavonoid compounds.” IN: The Chemistry of Flavonoid
compounds. New York: MacMillan, 1962.
Flavonoids; 400.
Tabulated data; a few graphs.
QD 441 M18 1972, Woodward Library
Mabry, T.J. et al. The systematic identification of flavonoids. New York: SpringerVerlag, 1960.
Flavonoids; 175.
Graph form.
QD 400 K32, Main
Amarego, W.L.F. “Ultraviolet spectra of heterocycles.” IN: Physical methods in
heterocyclic chemistry. Vol. 3. New York: Academic Press, 1963-74.
Heterocyclics; ca. 2,000.
Tabulated data. Classified sequence.
QD 476 S34 1964, Main; Woodward
Scott, A.I. Interpretation of the ultraviolet spectra of natural products. Oxford; New
York: Pergamon, 1964.
Natural products, including 1,450 steroids; 2,230.
QC 453 Y35 1970, Sci & Eng Reference
Yamaguchi, K. Spectral data of natural products. Amsterday; New York: Elsevier,
1970.
Natural products; 1,500.
Tabulated data. Classified sequence; index of plant and animal names.
QD 431 V473 1965, Main
Venkstern, T.V. Absorption spectra of minor bases, their nucleosides, nucleotides, and
selected oligoribonucleotides. New York: Plenum Press Data Division, 1965.
Nucleic acid components; 33.
Graph form.
QD 431.7 J35 1971, Main; Woodward
Janik, B. Physicochemical characteristics of oligonucleotides and polynucleotides. New
York: IFI/Plenum, 1971.
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Nucleotides.
Tabulated data..
QD 113 I55 1963, Sci & Eng Reference
IUPAC Commission on Spectrochemical and other Optical Procedures for Analysis.
Tables of spectrophotometric absorption data of compounds used for the colorimetric
determination of elements. London: Butterworths, 1963.
Organic complexes formed in colorimetric analysis; 534.
Graph form.
QD 411 R35 1969, Main (storage)
Ramsey, B.G. Electronic transitions in organometalloids. New York: Academic Press,
1969.
Organometallic compounds of nontransition metals; 1,170.
Author index; classified sequence.
http://chrom.tutms.tut.ac.jp/JINNO/DATABASE/00alphabet.html
JINNO PAH database. JINNO Laboratory. Toyohashi University of Technology,
Toyohashi, Japan.
Polycyclic aromatic hydrocarbons; ca. 50.
QV 25 S8 1963, Woodward
Sunshine, I. And S.R. Gerber. Spectrophotometric analysis of drugs including atlas of
spectra. Springfield, Ill.: Thomas, 1963.
Pharmaceuticals; 143.
Graph form. Index of absorption maxima.
QV 740 AA1 A534. Woodward Library
Florey, K. Analytical profiles of drug substances and excipients. San Diego: Academic
Press, 1992Pharmaceuticals; ca. 550.
Graph form.
QV 25 C22 1981, Woodward Library
Sunshine I. CRC Handbook of spectrophotometric data of drugs. CRC Press, 1981.
Pharmaceuticals; 368.
Name index.
http://chrom.tutms.tut.ac.jp/JINNO/DRUGDATA/00alphabet.html
Drug database. Jinno Laboratory, Toyohashi University of Technology, Toyohashi,
Japan.
Pharmaceuticals; ca. 80
Access by name.
QD 401 F973 1975, Main
Furhop, J.H. and K.M. Smith. Laboratory methods in porphyrin and metalloporphyrin
research. Amsterdam: Elsevier, 1975.
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Porphyrins and porphyrin derivatives; 114.
Tabulated data. Classified sequence.
QC 463 P7 K5, Main; Woodward
Kirschenbaum, D.M. Atlas of protein spectra in the ultraviolet and visible regions. New
York: IFI/Plenum, 1972-74.
Proteins; 1,650.
Graph form. Source indexes (animal, tissue, microbial, viral, plant, algae, yeast and
fungi, apoprotein); index of additives and modifiers.
TS 1892 F4713 1966, Main
Fikhtengol’ts, V.S. et al. Ultraviolet spectra of elastomers and rubber chemicals. New
York: Plenum Press Data Division, 1966.
Rubber chemicals (ie chemicals used in compounding synthetic rubber) and elastomers;
141.
Graph form. Classified sequence.
QD 426 B4 1968, Sci & Eng Reference
Bernstein, S. et al. Physical properties of steroid conjugates. New York: SpringerVerlag, 1968.
Steroid conjugates; ca. 150.
Tabulated data.
QD 415 E55 1963, Main
Engel, L.L. Physical properties of the steroid hormones. New York: MacMillan, 1963.
Steroid hormones and related compounds; ca. 2,500.
Tabulated data; a few graphs. Chemical class index.
WK 150 H33 1969, Woodward (storage)
Hadd, H.E. and R.T. Bickenstaff. Conjugates of steroid hormones. New York:
Academic Press, 1969.
Steroid hormone conjugates; ca. 1000.
Tabulated data. Chemical structure index.
QC 463 S8 N4 1965, Sci & Eng Reference
Neudert, W. and Ropke, H. Steroid-spektrenatlas. Atlas of steroid spectra. Berlin; New
York: Springer-Verlag, 1965.
Steroids; 900.
Graph form. Classified sequence.
EMISSION SPECTRA:
Indexes and bibliographies:
QC 453 G74, Sci & Eng Reference
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Greenwood, N.N. et al. Index of vibrational spectra of inorganic and organometallic
compounds. Cleveland: CRC Press, 1972Inorganic and organometallic compounds; ca. 35,000
Collections of emission spectral data:
QC 453 M35 1969 V. 1-2, Sci & Eng Reference
MIT wavelength tables: with intensities in arc, spark, or discharge tube of more than
100,000 spectrum lines most strongly emitted by the atomic elements under normal
conditions of excitation between 10,000 A and 2,000 A arranged in order of decreasing
wavelengths. Cambridge, Mass.: MIT Press, 1969-1982.
v. 1: Tables of wavelengths; v. 2: Wavelengths by element.
Main tables contain more than 100,000 entries for the most important known spectrum
lines emitted between 10,000 and 2000 angstroms by atoms in the first two stages of
ionization.
Elements (82); ca. 100,000 lines. Digitised data, listed by decreasing wavelength.
QD 96 E46 V37 1990, Sci & Eng Reference
Varma, Asha. CRC handbook of inductively coupled plasma atomic emission
spectroscopy. Boca Raton, Fla.: CRC Press, 1991.
Elements (70). Includes references.
http://physics.nist.gov/cgi-bin/AtData/main_asd
NIST atomic spectra database. National Institute of Standards and Technology.
“Contains data for radioactive transitions and energy levels in atoms and atomic ions.
Data are included for observed transitions of 99 elements and energy levels of 52
elements. ASD contains data on about 900 spectra from about 1 Å (Ångströms) to 200
µm (micrometers), with about 70,000 energy levels and 91,000 lines, 40,000 of which
have transition probabilities listed. The most current NIST-evaluated data associated with
each transition are integrated under a single listing.”
QC 453 P37 1971, Sci & Eng Reference
Parsons, M.L. and P.M. McElfresh. Flame spectroscopy: atlas of spectral lines. New
York: IFI/Plenum, 1971.
Elements (70); ca. 2,000 lines. Digitised absorption, emission and fluorescence data,
listed by element.
Collections of emission spectra of specific chemical classes:
QC 463 B4 V313 1969, Main
Varsanyi, G. Vibrational spectra of benzene derivatives. Budapest: Akademiai Kimado;
New York: Academic Press, 1969.
Benzene derivatives; 700.
Tabulated data and graphs. Classified sequence.
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QC 454 S9413 1974, Main
Sverdlov, L.M. and E.P. Krainov. Vibrational spectra of polyatomic molecules. New
York: Wiley, 1973.
Hydrocarbons; ca. 600.
Classified sequence.
QC 463 M38 B7 1975, Main
Braterman, P.S. Metal carbonyl spectra. London: Academic Press, 1975.
Metal carbonyls; 106.
QC 463.07 M35 1977, Main
Maslowsky, Edward. Vibrational spectra of organometallic compounds. New York:
Wiley, 1977.
Organometallic compounds;
QD 172 R2 A85 2000, Sci & Eng. Reference
Huang, Benli. An atlas of high resolution spectra of rare earth elements for inductively
coupled plasma atomic emission spectroscopy. Cambridge: Royal Society of Chemistry,
2000.
Rare earth elements; 65.
Tabulated data and graphs.
QC 464 S6 L313 1972, Main
Lazarev, A.N. Vibrational spectra and structure of silicates. New York: Consultants
Bureau, 1972.
Silicates.
FURTHER INFORMATION:
http://www.chemfinder.com
Chemfinder. Cambridgesoft. Cambridge, Mass.
Points to spectral data on the web for specific substances. Search by chemical name,
molecular formula, molecular weight, or CAS Number, and then follow the Physical
properties link.
Chemical abstracts: Available in print form and on CD-ROM (from 1987 onwards) in
the Science and Engineering Reference area.
To use CD-ROM:
An example using benzaldehyde:
Click the Search button, and in the first search box, type benzaldehyde. In the following
box, type spectra. You can narrow it down further if you like. If you wanted infrared
spectra of benzaldehyde, type (infrared or IR) in the second box instead. Scroll through
the retrieved titles, and click to get the full citation.
To use print version:
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Section 73 of the weekly and cumulative print issues covers topics in optical, electron,
and mass spectroscopy and related studies, when they are the principal topics of papers.
Or, you can use the chemical substances indexes to locate published spectral information
on particular compounds.
Example (from the 1992-96 Chemical Compound Index) using benzaldehyde again:
Look up benzaldehyde:
Benzaldehyde [100-52-7] – properties – IR of: 116 128034v
This directs you to volume 116 of Chemical Abstracts. When you look up
abstract number 128034v, you will find:
Infrared study of benzaldehyde and 4-substituted benzaldehydes in carbon
tetrachloride and/or chloroform solutions: the carbonyl group. Nyquist, Richard
A. et al. Applied spectroscopy 1991 45(10)1641-8.
QD 251 D49 1996, Sci & Eng Reference
Dictionary of organic compounds. 6th ed. London; New York: Chapman & Hall, 1996.
Literature references only.
QD 148 D53 1992, Sci & Eng Reference
Dictionary of inorganic compounds. London; New York: Chapman & Hall, 1992.
Literature references only.
QD 411 D53 1995, Sci & Eng Reference
Dictionary of organometallic compounds. 2nd ed. London; New York: Chapman & Hall,
1995.
Literature references only.
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