Research Guide: Spectral Data and Spectroscopy Information

Spectral Data and Spectroscopy Information

Key:

Biologicals Biologicals/Natural Products
Inorganics/Organometallics Inorganics/Organometallics
Organics Organics
Polymers Polymers

IR Spectral Data

Compound Type Resource
organic Aldrich Spectral Viewer with FT-IR and FT-NMR Libraries.
(Online - accessible on campus library workstations)
organic Aldrich library of FT-IR spectra. Aldrich Chemical Co., 1985-1989.
Chemistry Library Reference: QD96 I5 P66 1985
Organics Atlas of near infrared spectra. Sadtler, 1981.
Chemistry Library Reference: QC457 A77
Biologicals Handbook of natural products data. Elsevier, 1990.
Chemistry Library Reference: QD 415.7 R34 1990 1
Organics
Polymers
Handbook of organic compounds : NIR, IR, Raman, and UV-Vis spectra featuring polymers and surfactants. Academic Press, 2001.
Chemistry Library Reference: QC462.85 H36 2001 (vol. 3)
Inorganics/Organometallics Infrared spectra handbook of inorganic compounds. Sadtler, 1984.
Chemistry Library Reference: QC457 I5265 1984
Inorganics/Organometallics Infrared spectra of inorganic compounds (3800-45cm-¹). Academic Press, 1971.
Chemistry Library Reference: QC457 N93 1971
Organics
Inorganics/Organometallics
NIST Chemistry WebBook.
http://webbook.nist.gov/chemistry/
. (8700+ compounds)
Organics Raman/infrared atlas of organic compounds. 2nd ed. VCH, 1989.
Chemistry Library Reference: QD272 S6 S3713 1989
POlymers Rapra collection of infrared spectra of rubbers, plastics, and thermoplastic elastomers.
2nd ed. Rapra Technology Ltd., 1997.
Biologicals Roth collection of natural products data : concise descriptions and spectra. VCH, 1995.
Pharmacy Library Reference: QD415 R68 1995
Organics Sadtler Spectra collections and indices.
Standard IR grating spectra. Chemistry Library Reference: (green binders)
Standard infrared spectra (prism) . Chemistry Library Reference: (green binders)
Organics SDBS: Integrated Spectral Data Base System for Organic Compounds.
http://www.aist.go.jp/RIODB/SDBS/cgi-bin/cre_index.cgi
Polymers Spectra for the identification of additives in food packaging. Kluwer Academic Publishers, 1998.
Steenbock Library: TP374 S65 1998
Organics Spectral data for PCBs. Thermodynamics Research Center, 1994.
Steenbock Library: QD412 C5 S64 1994
Biologicals Spectroscopic data of saponins : the triterpenoid glycosides. CRC Press, 2000.
Steenbock Library: QC463 C3 A46 2000
Organics
Inorganics/Organometallics
Thermodynamics Research Center (TRC).
Hydrocarbon Project (1943-1977). Formula index: vol 10. Chemistry Library Reference: QC457 A55
Selected Infrared Spectral Data (1960-1983). Formula index: vol. 4. Chemistry Library Reference: QC457 A551
TRC spectral data. Infrared (1985-2000). Formula index: vol 6. Chemistry Library Reference: QC457 A552

MS Spectral Data

Compound Type Resource
Biologicals Brassinosteroids: a new class of plant hormones. Khripach, V.N. Zhabinskii, A.E. de Groot. San Diego :
Academic Press, 1999.
Steenbock Library: QK898 B85 K47 1999
Organics Eight peak index of mass spectra. Royal Society of Chemistry, 1983.
Chemistry Library Reference: QC454 M3 E5 1983
Biologicals Handbook of natural products data. Elsevier, 1990.
Chemistry Library Reference: QD 415.7 R34 1990 1
Organics
Inorganics/Organometallics
Mass spectrometry of pesticides and pollutants. CRC Press, 1973.
Pharmacy Library: SB960 S23
Steenbock Library: SB960 S23
Organics
Inorganics/Organometallics
NIST Chemistry WebBook.
http://webbook.nist.gov/chemistry/. (12,600+ compounds)
Organics
Biologicals
Pharmaceutical mass spectra : a compilation of mass spectra of drugs, metabolites and other compounds of pharmaceutical interest. Pharmaceutical Press, 1985.
Pharmacy Library: RS92 P525y 1985
Biologicals Roth collection of natural products data : concise descriptions and spectra. VCH, 1995.
Pharmacy Library Reference: QD415 R68 1995
Organics SDBS: Integrated Spectral Data Base System for Organic Compounds.
http://www.aist.go.jp/RIODB/SDBS/cgi-bin/cre_index.cgi
Polymers Spectra for the identification of additives in food packaging. Kluwer Academic Publishers, 1998.
Steenbock Library: TP374 S65 1998
Organics Spectral data for PCBs. Thermodynamics Research Center, 1994.
Steenbock Library: QD412 C5 S64 1994
Biologicals Spectroscopic data of saponins : the triterpenoid glycosides. CRC Press, 2000.
Steenbock Library: QC463 C3 A46 2000
Organics
Inorganics/Organometallics
TRC Spectral Data: Mass. 1979-1981.
Chemistry Library Reference: QC463 H9 A63

NMR Spectral Data

Compound Type Resource
Organics Aldrich Spectral Viewer with FT-IR and FT-NMR Libraries.
(Online - accessible onn campus library workstations)
Organics Aldrich library of ¹³C and ¹H FT NMR spectra. 1993.
Chemistry Library Reference: QC462.85 A44 1993
Organics Aldrich library of NMR spectra. 1983.
Chemistry Library Reference: QD96 N8 P68 1983
Organics
Biologicals
¹³C-NMR of natural products. Plenum Press, 1992.
Chemistry Library Reference: QD415 R214 1992
Inorganics/Organometallics ¹³C NMR data for organometallic compounds. Academic Press, 1981.
Chemistry Library Reference: QD411 M365 1981
organic C-13 Chemical Shifts. Hans J. Reich, University of Wisconsin - Madison Chemistry Department.
Inorganics/Organometallics Enhanced NMR periodic Table. NMR Facility, Texas A&M University
Biologicals Handbook of natural products data. Elsevier, 1990.
Chemistry Library Reference: QD 415.7 R34 1990 1
organic NMRShiftDB. http://www.nmrshiftdb.org/
(An open-source, open-access, open-submission, open-content web database for chemical structures)
Organics Nuclear magnetic resonance spectra. Sadtler.
Chemistry Library Reference: (green binders)
Organics Online Prediction of 1H-NMR and 13C-NMR shift values. Upstream Solutions GmbH.
Polymers Proton and Carbon NMR Spectra of Polymers 5th ed. Wiley. 2003.
Chemistry Library Reference: QC463 P5 P76 2003
Organics Proton Chemical Shifts. Hans J. Reich, University of Wisconsin - Madison Chemistry Department.
Biologicals Roth collection of natural products data : concise descriptions and spectra. VCH, 1995.
Pharmacy Library Reference: QD415 R68 1995
Organics Sadtler NMR spectra. Chemistry Library Reference: (green binders)
Organics SDBS: Integrated Spectral Data Base System for Organic Compounds.
http://www.aist.go.jp/RIODB/SDBS/cgi-bin/cre_index.cgi
Polymers Spectra for the identification of additives in food packaging. Kluwer Academic Publishers, 1998.
Steenbock Library: TP374 S65 1998
Biologicals Spectroscopic data of saponins : the triterpenoid glycosides. CRC Press, 2000.
Steenbock Library: QC463 C3 A46 2000
Organics Thermodynamics Research Center (TRC).
Selected ¹H nuclear magnetic resonance spectral data. 1967-1984. Chemistry Library Reference: QD591 M3.
Selected nuclear magnetic resonance spectral data, < 100 MHz (Hydrogen Project). 1959- 1982. Chemistry Library Reference QD591 M4.
Selected nuclear magnetic resonance spectral data, 100 >= MHz < 300 (serials "c" and "x"). Chemistry Library Reference QD591 M41

Raman Spectral Data

Compound Type Resource
Organics
Polymers
Handbook of organic compounds : NIR, IR, Raman, and UV-Vis spectra featuring polymers and surfactants. Academic Press, 2001.
Chemistry Library Reference: QC462.85 H36 2001 (vol. 3)
Organics Raman/infrared atlas of organic compounds. 2nd ed. VCH, 1989.
Chemistry Library Reference: QD272 S6 S3713 1989
Polymers Raman spectra of polymers. Wiley & Sons, 1993.
Chemistry Library Reference: QC462 P5 H45 1993
Organics Resonance Raman spectra of polyenes and aromatics. Wiley, 1987.
Health: QC 454 R36 B615a v.2 1987
Steenbock Library: QP519.9 R36 B56 1987 v.2
Organics SDBS: Integrated Spectral Data Base System for Organic Compounds.
http://www.aist.go.jp/RIODB/SDBS/cgi-bin/cre_index.cgi
Organics TRC Spectral Data: Raman. 1986- . Formula index in vol 3. Supp. Formula index in Supp vol 4.
Chemistry Library Reference: QC463 H9 A65 + Supp

UV/Vis Spectral Data

Compound Type Resource
Organics Absorption spectra in the ultraviolet and visible region. Academic Press (1961- 1982).
Name and Formula indexes: 105, 6-10, 11-15, 16-20).
Chemistry Library Reference: QC437 L323
Organics Atlas of Protein Spectra in the Ultraviolet and Visible Regions. Volume 1 (1972), Volume 2 (1974). Kluwer Academic Press, 1972.

Chemistry Library Reference: QC463 P7 K5 (v. 1-3). Note: V. 3 is titled Bibliographic atlas of protein spectra in the ultraviolet and visible regions.
Ebling: QU 17 A881p 1972-74 (v. 1-2)
Steenbock: QC463 P7 K5 (v. 1-2)
Organics Handbook of natural products data. Elsevier, 1990.
Chemistry Library Reference: QD 415.7 R34 1990 1
Organics
Polymers
Handbook of organic compounds : NIR, IR, Raman, and UV-Vis spectra featuring polymers and surfactants. Academic Press, 2001.
Chemistry Library Reference: QC462.85 H36 2001 (vol. 2)
Organics Handbook of Ultraviolet and Visible Absorption Spectra of Organic Compounds. 1967 Springer - Verlag.
Organics
Inorganics/Organometallics
NIST Chemistry WebBook. http://webbook.nist.gov/chemistry/. (400+ compounds)
Biologicals Roth collection of natural products data : concise descriptions and spectra. VCH, 1995.
Pharmacy Library Reference: QD415 R68 1995
Biologicals Spectral data of natural products. Elsevier, 1970-
Chemistry Library Reference: QC453 Y35
Organics Standard ultra violet spectra. Sadtler, [1964-. Chemistry Library Reference: (green binders)
Organics Thermodynamics Research Center (TRC).
Selected ultraviolet spectral data (1945-1984). Chemistry Library Reference: QC463 H9 A68
Selected ultraviolet spectral data (1959-1975). Chemistry Library Reference: QC463 H9 A681
TRC spectral data. Ultraviolet (1985-2000). Chemistry Library Reference: QC463 H9 A682
Organics UV atlas of organic compounds. Plenum [1966-
Chemistry Library Reference: QC459 U85 1966

Dictionaries and Encyclopedias

  • Dictionary of concepts in NMR. Clarendon, 1992.
    Chemistry Library Reference: QD96 N8 H65 1992
  • Dictionary of spectroscopy. Wiley [1973]
    Chemistry Library Reference: QC450.3 D46 1973
  • Encyclopedia of spectroscopy and spectrometry. Academic Press, 2000.
    Chemistry Library Reference: QD95 E55 2000

Handbooks and Manuals

  • CRC atlas of spectral data and physical constants for organic compounds. CRC Press [1973]
    Chemistry Library Reference: QD291 C18
  • Handbook of infrared standards II : with spectral coverage of 1.4 [mu]m-4 [mu]m and 6.2 [mu]m-7.7 [mu]m. Academic Press, 1993.
    Chemistry Library Reference: QC457 G831 1993
  • Handbook of organic compounds : NIR, IR, Raman, and UV-Vis spectra featuring polymers and surfactants (a 3-volume set), Jerry Workman, Jr., Editor. Academic Press, San Diego, 2001.
    Chemistry Library Reference: QC462.85 H36 2001 (1-3)
  • Handbook of spectroscopy. CRC Press, 1974.
    Chemistry Library Reference: QD95 H27
  • Handbook of vibrational spectroscopy.Wiley, 2002.
    Chemistry Library Reference: QD98 V53 H36 2002
  • Infrared and Raman characteristic group frequencies : tables and charts. Wiley, 2001.
    Chemistry Library Reference: QC457 S69 2001
  • Interpreting protein mass spectra : a comprehensive resource. A. Peter Snyder. American Chemical Society, New York : Oxford University Press, 2000.
    Steenbock Library: QD431.25 A53 S69 2000
  • Methods for analytical atomic spectroscopy : practices, terminology, guides, standard methods, suggested methods. 8th ed. ASTM, 1987.
    Chemistry Library Reference: QD96 E46 M48 1987
  • Organic electronic spectral data.Wiley. 1960-1995. (index to the literature 1946-1989)
    Chemistry Library Reference: QC437 O65
  • Practical handbook of spectroscopy. CRC, 1991.
    Chemistry Library Reference: QD95 P73 1991
    Wendt Library Reference: QD95 P73 1991
  • Spectroscopic methods for determining protein structure in solution. VCH, 1996.
    Steenbock Library: QP551 S677 1996
  • Tables of spectral data for structure determination of organic compounds. Springer-Verlag, 1989.
    Chemistry Library Reference: QC462.85 T313 1989
  • Vibrational and electronic energy levels of polyatomic transient molecules.American Chemical Society ; American Institute of Physics, for the National Institute of Standards and Technology, 1994.
    Chemistry Library Reference: QC454 M6 J253 1994

Selected Journals

  • Applied spectroscopy. Ingenta (1997)-. Chemistry Library: LN AP5 SP27.
  • European journal of mass spectrometry.Chemistry Library: LN EU7 M372
  • Journal of the American Society for Mass Spectrometry. ScienceDirect (1990-1994), ScienceDirect Web Editions (most recent 12 months.) Chem: LN J82 AM33 SO12.
  • Journal of analytical atomic spectrometry : JAAS. Royal Society of Chemistry (1997-). Chemistry Library: LN J82 AN12
  • Journal of biomolecular NMR. Chemistry Library: LN J82 B524. Kluwer Online (1997-).
  • Journal of magnetic resonance. Chemistry Library: LN J82 M271. ScienceDirect (1997-).
  • Journal of mass spectrometry : JMS. Chemistry Library: LN J82 M411. Wiley Interscience (1997-).
  • Journal of molecular spectroscopy. Chemistry Library: LN J82 M73. ScienceDirect Web (most recent 12 months).
  • Journal of quantitative spectroscopy & radiative transfer. Physics Library: LH 7J82 Q24.
  • Mass spectrometry reviews. Chemistry Library: LN M37 SP34. Wiley Interscience (1997-).
  • Progress in nuclear magnetic resonance spectroscopy. Chemistry Library: LN P946 N88. ScienceDirect (1966-1994) ScienceDirect Web Editions (most recent 12 months.)
  • Rapid communications in mass spectrometry : RCM. Chemistry Library: LN R18 C73. Wiley Interscience (1997-).
  • Spectroscopy (Ottawa, Ont.). Chemistry Library: LN SP383 A1 OT8 (1982-1996). Academic Search Elite (1998-present. Most recent 3 months may not be available online.)

Journal Databases

Reaxys (formerly Beilstein/Gmelin CrossFire)

Search tips:

  • Use Spectral Properties (Form-based) Search Form for simple searches.
  • Combine spectroscopy Properties (Advanced) codes (spe, nmr, ir, ms, uv, etc.) with a structure/substructure to search for the presence of spectral data on a given substance.

SciFinder

For one-time registration and search help, see SciFinder

Search tips:

Option 1

  1. Search by Substance (structure, identifier, molecular formula).
  2. (Optional) If results set includes a number of substance records and you only want experimental spectrum, click REFINE, select PROPERTY AVAILABILITY, select ANY SELECTED EXPERIMENTAL PROPERTY, then select desired spectrum.
  3. Click Substance Detail link to display property information, including available spectrum.
    Predicted NMR data calculated using Advanced Chemistry Development, Inc. (ACD/Labs) Software
    Experimental spectrum may be provided by Wiley, BioRad, AIST, or other source, or viewed in full-text article.

Option 2:

  1. Search by Substance (structure, identifier, molecular formula).
  2. Click REFERENCES.
  3. Limit references to REFERENCES ASSOCIATED WITH SPECTRAL PROPERTIES. (Note: This limits search resutls from 1967 - present.)
  4. Click REFINE.
  5. Select RESEARCH TOPIC and enter specific spectral keywords

Or for a broader search...

  1. Search by Substance (structure, identifier, molecular formula).
  2. Click REFERENCES.
  3. Select ALL REFERENCES.
  4. Click REFINE.
  5. Select RESEARCH TOPIC and enter specific spectral keywords

Locating Books

Call Number Subject Heading
QC 450 - 467 Optics. Light. Spectroscopy
QC 762 Nuclear Magnetic Resonance
QC 787 .S6 Instruments and Apparatus - Spectrometers
QD 95 - 96 Analytical Chemistry - Spectrum Analysis
QD 272 .S6 Organic Analysis - Spectrum Analysis

Library Catalog Subject Headings -- Use BASIC "Subject Browse" Search.

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