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Finding Spectra


COLLECTIONS OF SPECTRA

None


NUCLEAR MAGNETIC RESONANCE SPECTRA


PROTON NMR

Source

Number of Spectra

Indexes

 

REF. QD96.N8P67 1993 v. 1-3
Aldrich Library of 13C and 1H FT NMR Spectra. Milwaukee, Wis. Aldrich Chemical Co., 1993. 3 volumes.

 

12,000 300 MHz proton & 75 MHz 13C FT-NMR spectra

 

Name
Molecular formula
Numerical

 

REF.QD96.N8P68 1983 v. 1-2
Aldrich Library of NMR Spectra, Edition II, by Charles J. Pouchart, Aldrich Chemical Co., 1983. (Older ed. in stacks. Spectra arranged by chemical classes).

 

20,000 60 MHz NMR spectra

 

Compound name
Molecular formula
Numerical

 

REF. QC762.N924 v. 1-22
Sadtler Nuclear Magnetic Resonance Spectra. Sadtler Research Laboratories, v. 1-22, 1968-75. Indexed in:
Standard Spectra Collection: 1980 Cumulative Alphabetical Index. REF. QC457.S72 1980
Standard Spectra Collection: 1980 Cumulative Molecular Formula Index. REF QC457.S74 1980
Standard Spectra Collection: 1980 Cumulative Chemical Class Index. REF. QC457.S73 1980

 

14,666 60 MHz NMR spectra

 

Name
Molecular formula
Numerical
Chemical Class

 

REF. QC762.H36 v.1-3 & suppl.
Handbook of NMR Spectral Parameters, compiled by Werner Brugel. Heyden, 1979.
(3 vols. and guidebook. Includes data up to 1976. Arranged by chemical class. Read the Introduction, p. XVII to XIX, for instructions. Data includes chemical shifts, coupling constants, references to original literature. The shifts are linked to substructures.)

 

7,500 NMR data

 

Rapid Search Index
by Chemical class only

 

QC762.B6
Bovey, Frank A. NMR Data Tables for Organic Compounds. N.Y. : Interscience, 1967.
(Covers 1959-1962. Lists shifts, multiplicities, coupling and references to original literature. Arranged by formulas).

 

4,230 NMR data

 

None

 

REF. QC762.H33 1985
Handbook of Proton - NMR Spectra and Data. Edited by Asahi Research Center Co., Ltd. vols 1-5. Academic Press, 1985.

 

4,000 90 MHz NMR Spectra

 

Name
Molecular formula
Substructure

 

QC490.A5 v. 6c
Hickmott, P.W. NMR Data on Organic Carbonyl Complexes (1965-1971) in Annual Reports on NMR Spectroscopy, v. 6c, Academic Press, 1977.
(Arranged by metal and subdivided by carbonyl groups. Lists chemical shifts, coupling constants, and original references.)

 

~3,000 NMR data for transition metal carbonyl compounds

 

None

 

QC490.S55 c.2
Simons, William Walter. The Sadtler Guide to NMR Spectra. Sadtler Research Libraries, Inc. 1972.
(Arranged by chemical class).

 

479 NMR Spectra + 130 NMR data for single peak compounds

 

Compound name

 

REF. QC762.N9242
Selected Nuclear Magnetic Resonance Spectral Data. Chemical Thermodynamic Properties Center, Texas A&M University, 1963- . (American Petroleum Institute Research Project 44).

 

475 NMR Spectra petroleum hydrocarbons

 

Numerical, Molecular formula within chemical classes

 

QC762.A94
Ault, Addison. A Handy and Systematic Catalog of NMR Spectra. University Science Books, 1980.

 

290 60 MHz NMR Spectra
10 270 MHz NMR Spectra
45 C-13 NMR Spectra
5 F-19 NMR Spectra

 

Compound name
Molecular formula

 

REF. QC762.A133 1969
100 MHz Nuclear Magnetic Resonance Spectra. Sadtler Research Laboratories, 1969.

 

228 100 MHz NMR Spectra

 

Alphabetical (Compound name)
Chemical class
Molecular formula
Numerical

 

REF. QC762.J464 1967
JEOL High Resolution NMR Spectra. Sadtler Research Laboratories, 1967.

 

190 NMR Spectra
35 F-19 NMR Spectra

 

Alphabetical
Molecular formula
Chemical class
Chemical shift
Numerical

 

REF. QD476.B74 v. 1 (also in stacks)
Brugel, Werner. Nuclear Magnetic Resonance Spectra and Chemical Structure, v. 1, Academic Press, 1967.
(Arranged alphabetically).

 

88 NMR data

 

Compound name

 

QC762.B5
Bible, Roy H. Guide to the NMR Empirical Method: A Workbook. Plenum Press, 1967.

 

83 NMR Spectra

 

Molecular formula


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C-13 NMR

Source

Number of Spectra

Indexes

 

RESD QC462.C1B74 1981 & Supp.
Bremer, Wolfgang. Carbon-13 NMR Spectral Data. Verlag-Chemie, 1981.
(Microfiche).

 

30,000 C-13 NMR, spectral data for 23,450 compounds

 

Name
Formula
Molecular weight
CAS Registry number
Chemical shifts
HOSE codes; Structure;
SAHO codes; Relaxation times

 

REF. QC462.C1B73 1979 v. 1 & 2 and indexes
Breitmaier, E. Atlas of Carbon-13 NMR Data. Heyden, 1975-1979. 2 volumes.
(Lists chemical shifts and couplings).

 

3,017 C-13 NMR data

 

Compound name
Chemical class
Molecular formula
Molecular weight
Chemical shift

 

REF. QC464.C1S22 v. 1-5
Sadtler Research Laboratories. Sadtler Standard Carbon-13 NMR Spectra. The Laboratories, 1976.
(Library has first 5 vols.)

 

1,000 C-13 NMR Spectra

 

(In back of volume 5)
Numerical
Alphabetical (Compound name)
Molecular formula
Chemical class
Spec-Finder (by peaks)

 

REF. QD271.T56 1976 v. 1
13C Databank. v. 1, Bruker, 1976.

 

1,000 C-13 NMR Data

 

Chemical name, Molecular formula, Molecular weight, Wiswesser code, Number, Compound name, Chemical shift, Code (see preface).

 

REF. QC462.C4J64
Johnson, LeRoy F. Carbon-13 NMR Spectra: A Collection of Assigned, Coded, and Indexed Spectra. Wiley-Interscience, 1972.
(Arranged by molecular formula).

 

500 C-13 NMR Spectra

 

Compound name
Chemical shift
Code (see preface)

 

QD411.M36
Mann, Brian E. 13C NMR Data for Organometallic Compounds. Academic Press, 1981.
(Arranged by type of metal).

 

~6500 C-13 NMR data

 

None

 

QD96.N8A27
Abraham, R. J. Proton and Carbon-13 NMR Spectroscopy: An Integrated Approach. Heyden, 1978.
(Arranged by molecular formula).

 

25 C-13 and Proton NMR Spectra

 

Compound name

 

REF. QD96.N8S34 1976
Sadtler C13 NMR Spectra. Sadtler Research Laboratories, 1976.

 

24 C-13 NMR Spectra

 


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F-19 NMR

Source

Number of Spectra

Indexes

 

QC490.A5 v. 10B
Wray, V. "Fluorine-19 Nuclear Magnetic Resonance Spectroscopy (1976-1978)" in Annual Reports in NMR Spectroscopy, v. 10B, 1980.
(Lists chemical shifts, coupling data and original references. Arranged by chemical class, and by molecular formula within each class).

 

ca 6,000 F-19 NMR data

 

None

 

QC462.F5D8
Dungan, Claude H. Compilation of Reported F19 NMR Chemical Shifts, 1951 to Mid-1967. Wiley-Interscience, 1970.
(Lists chemical shifts, and original references. Arranged by chemical class).

 

4,697 F-19 NMR data

 

None


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INFRA-RED SPECTRA


Source

Number of Spectra

Indexes

 

RESD QC457.S22 1980
Sadtler Standard Infrared Grating Spectra. No. 1-17,000 (on microfiche). Sadtler Research Laboratories, 1980.
Indexed in:
Standard Spectra Collection: 1980 Cumulative Alphabetical Index REF. QC457.S72 1980
Standard Spectra Collection: 1980 Cumulative Molecular Formula Index REF. QC457.S74 1980
Standard Spectra Collection: 1980 Cumulative Chemical Class Index REF. QC457.S73 1980

 

17,000 IR Grating Spectra

 

Name
Molecular formula
Chemical class
Numerical
Spec-Finder (by bands)

 

REF. QC453.S24 1975 v. 1
Standard Grating Spectra. Sadtler Research Laboratories, 1975.
(Library has v. 1). This duplicates numbers 1-1000 of the microfiche set.

 

1,000 IR Grating Spectra

 

Name
Molecular formula
Chemical classes
Numerical
Spec-Finder (by bands)

 

REF. QD96.I5P67 1981
Aldrich Library of Infrared Spectra. 3d ed. By Charles J. Pouchert. Aldrich Chemical Company, 1981.
(Arranged by chemical class. Older editions in stacks).

 

12,000 IR Grating Spectra

 

Alphabetical
Molecular formula
Numerical

 

REF. QD96.I5P66 1985
Aldrich Library of FT-IR Spectra. By Charles J. Pouchert. Edition I. Milwaukee, Wis. : Aldrich Chemical Company, 1985-1989.
(Arranged by chemical class. Condensed phase and vapor phase).

 

11,000 FT-IR Spectra

 

Alphabetical
Molecular formula
CAS Registry Number
Catalog Number

 

REF. QD96.I5K45 1986
Kelley, Roger J. The Sigma Library of FT-IR Spectra. Sigma Chemical Co., 1986. 2 vol.

 

>10,400 FT-IR spectra of biochemicals

 

Alphabetical
Molecular formula
CAS Registry Number

 

REF.QC457.M473 1988
Merck FT-IR Atlas : eine Sammlung von FT-IR Spektren = a collection of FT-IR spectra. Weinheim (Federal Republic of Germany) ; New York : VCH, c1988.

 

>3,000 FT-IR spectra

 

Compound name
Molecular formula
CAS Registry Number

 


NIST Chemistry WebBook. W.G. Mallard, general editor. National Institute of Standards and Technology. Nov. 1998 Release.(NIST Standard Reference Database Number 69) http://webbook.nist.gov/chemistry/

 

5,000 gas phase IR spectra

 

Name
Molecular formula
Partial formula
CAS Registry Number
Molecular Weight

 

REF. QC463.P5I53
The Infrared Spectra Atlas of Monomers and Polymers. Sadtler Research Laboratories, 1980.

 

2,000 IR Grating Spectra Monomers and Polymers

 

Numerical
Alphabetical
Spec-Finder

 

REF. QD139.P6H813 1978 v. 1-3
Hummel, Dieter O. Atlas of Polymer and Plastics Analysis. Reprint of the 2d completely revised 1978 edition. VCH, 1985.
(Arranged by structure).
vol. 1: Polymers: Structures and Spectra.
vol. 2: Plastics, Fibres, Rubbers, Resins: Starting and Auxiliary Materials, Degradation Products
vol. 3: Additives and Processing Aids (includes 58 UV Spectra)

 

~6,700 IR Spectra

 

Name
Formula

 

REF. QC457.S98 and supplements 1-4
Szymanski, Herman A. Infrared Band Handbook. Plenum, 1963.
(Lists absorption bands and intensity and original reference. Arranged by absorption band. See page 9 for instructions.)

 

1,300 IR data

 

Formula

 

REF. QC453.S24 1973
Sadtler Research Laboratories. Inorganics and Related Compounds. Sadtler Research Laboratories, 1973. 5 vols.

 

1,300 IR Grating Spectra

 

(In front of vol.1)
Alphabetical (compound name)
Numerical

 

REF. QC457.C687 1982
The Coblentz Society Desk Book of Infrared Spectra. 2d ed. Clara D. Craber, editor. The Coblentz Society, 1977.
(Has an extensive bibliography of collections of spectra for specific types of compounds. Older editions in stacks).

 

900 IR Grating Spectra

 

Empirical formula
Alphabetical

 

REF. TP1140.C48 1980
An Infrared Spectroscopy Atlas for the Coatings Industry, by the Infrared Spectroscopy Committee of the Society for Coatings Technology. Federation of Societies for Coatings Technology, 1980.

 

740 IR Spectra

 

Name
Numerical

 

QC457.B33
Barnes, R. Bowling. Infrared Spectroscopy: Industrial Applications and Bibliography. Reinhold Publications, 1944.

 

363 IR Spectra

 

Molecular formula
Alphabetical

 

QC457.R3
Randall, Harrison McAllister. Infrared Determination of Organic Structures. Princeton, Van Nostrand, 1949.

 

354 IR Spectra

 

Absorption Band, Table 2, 21 & 36, & Table 5, 46-65
Alphabetical for Table 2, 40-42,
Chemical class, Table 12, 97-102.
Alphabetical 235-239.

 

REF. RS189.S34 1972
Sadtler Research Laboratories. Commonly Abused Drugs: IR Grating Spectra. Sadtler Research Laboratories, 1972. 2 volumes.

 

200 IR Grating Spectra

 

Alphabetical
Spec-Finder (by absorption peaks)

 

Z7144.S7A45
American Society for Testing and Materials. Alphabetical List of Compound Names, Formulae, and References to Published Infrared Spectra: an Index to 92,000 Published Infrared Spectra. ASTM, 1969. (AMD34).
(Doesn't list spectral data, but lists reference numbers to Sadtler and to other catalogs, and references to the original journal articles. Read p. v-vii for instructions).

 

92,000 IR references

 

Compound name

 

Z7144.S7I6
Infrared Absorption Spectra: Index. By Herbert M. Hershenson. Academic Press, 1945-1962. 2 volumes.
(Doesn't list spectral data, but lists references to data in journals and books).

 

36,000 IR references

 

Compound name


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ULTRAVIOLET SPECTRA


Source

Number of Spectra

Indexes

 

REF. QC459.S22
Sadtler Research Laboratories. The Sadtler Handbook of Ultraviolet Spectra. Editor: William W. Simons. Sadtler Research Laboratories, 1979.

 

1,600 UV Spectra

 

Numerical
Alphabetical
UV Spectra Locator (by absorption peaks)

 

REF. QC459.U852
UV Atlas of Organic Compounds = [UV Atlas] Organischer Verbindungen. Plenum Press, 1966-1971. 5 volumes.

 

1,160 UV Spectra

 

(Indexes in vol. 5)
Compound classification index (in German)
Numerical
Alphabetical
Formula

 

REF. QC459.S448 v. 1-4
Selected Ultraviolet Spectral Data: Thermodynamics Research Center Hydrocarbon Project. Thermodynamics Research Center, Texas A&M University, 1945-1970. (American Petroleum Institute Research Project 44).

 

1,119 UV Spectra
petroleum hydrocarbons

 

Numerical
Molecular formula

 

http://chrom.tutms.tut.ac.jp/JINNO/DRUGDATA/00alphabet.html
Drug Database. Jinno Laboratory, Toyohashi University of Technology, Toyohashi, Japan.

 

~65 UV Spectra for drugs

 

Name

 

Z7144.S7U4
Ultraviolet and Visible Absorption Spectra: Index. 1930/1954-1958/1962. Academic Press, 1956- .
(Doesn't list spectral data, but lists references to journal articles containing spectra).

 

32,000 UV and V references

 

Compound name


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MASS SPECTRA


Source

Number of Spectra

Indexes

 

REF. QC454.M3S74
Stenhagen, Einar, Registry of Mass Spectral Data.Wiley, 1974. 4 vols.
(Arranged by molecular weight and type. Has bar graphs of data. Supersedes Stenhagen's Atlas of Mass Spectral Data (QC453.S75)).

 

18,806 MS Data

 

Formula

 

http://webbook.nist.gov/chemistry/
NIST Chemistry WebBook. National Institute of Standards and Technology.

 

10,000 mass spectra

 

Name
Molecular formula
Partial formula
CAS Registry Number
Molecular Weight

 

REF. QC454.M3M375 v. 1-7
Mass Spectral Data. Thermodynamics Research Center, Texas A&M University, 1961- . (American Petroleum Institute Research Project 44).
(Lists peaks and intensities).

 

2,194 MS Data

 

REF. QC454.M3M3752
Molecular formula by chemical class
Numerical

 

TD193.H57 1985
Hites, R. A. Handbook of Mass Spectra of Environmental Contaminants. CRC Press, 1985.

 

394 MS Spectra

 

Name
Peak
Molecular weight


http://fact.jst.go.jp/fdb/MS
JICST Mass Spectral Database. Japan Information Center of Science and Technology.

 

several hundred MS Spectra

 

None

 

REF. RS189.C7 1981
CRC Handbook of Mass Spectra of Drugs. Edited by Irving Sunshine. CRC Press, 1981. (CRC Series in Analytical Toxicology).

 

 

Name


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RAMAN SPECTRA


Source

Number of Spectra

Indexes

 

REF. QC463.H9C375
Numerical Index to the Catalog of Selected Raman Spectral Data. Chemical and Petroleum Research Laboratory, Carnegie Institute of Technology, 1959- . (American Petroleum Research Project 44).

 

445 R Spectra
petroleum hydrocarbons

 

Numerical
Molecular formula

 

QD95.L72
Loader, Jack. Basic Laser Raman Spectroscopy. Heyden, 1970.
(In alphabetical order).

 

22 R Spectra

 

None


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MISCELLANEOUS SPECTRA


Source

Number of Spectra

Indexes

 

REF. QD257.7.G7 1975
CRC Atlas of Spectral Data and Physical Constants for Organic Compounds. Edited by Jeanette G. Grasselli and William M. Ritchey. 2d ed. CRC Press, 1975. 6 vols.
(Lists shifts or peaks and original references. Vols. 2-4 have data tables. See "Explanation to Data Table", vol.1, p. i.)

 

21,000 IR, R, UV, NMR, MS Data

 

Names/Synonyms: v.1
Empirical formula: v.5
Molecular weight: v.5
Physical constants: v.5
Wiswesser line notation: v.5
Mass spectra data index: v.5
Spectral data index for IR, R, 1HNMR, 13CNMR: v.6

 

RESD QD65.H3
CRC Handbook of Chemistry and Physics. Chemical Rubber Company, yearly editions.
("Spectra Index of Organic Compounds" pg. C665-C685. No data, lists only Sadtler Reference numbers for IR, UV, and NMR Spectra of Compounds listed in the "Table of Physical Constants of Organic Compounds", Section C). (Older year in Reference).

 

13,600 IR, UV, NMR References

 

Name
Molecular formula
Structural formula
Boiling point

 

REF. QD272.S6 S3713 1989
Schrader, Bernhard. Raman/Infrared Atlas of Organic Compounds. 2nd ed. Weinheim, Federal Republic of Germany ; New York, NY, USA : VCH, 1989.
(Arranged by chemical class.)

 

~1,000 Raman, IR & Far IR spectra

 

Alphabetical (Name)
Molecular formula
Chemical class
Substituent

 

REF. QC457.N927 1997
Nyquist, Richard A. The Handbook of Infrared and Raman Spectra of Inorganic Compounds and Organic Salts. San Diego: Academic Press, 1997. 4 vol.

 

~450 IR & R spectra (v.2-3)
892 IR spectra (v.4)

 

Numerical
Alphabetical (Compound name)

 

http://spectra.galactic.com/SpectraOnline/Default_ns.htm
Galactic Spectral Demo Database. Galactic Industries Corporation.

 

FTIR spectra
H1 NMR spectra
C13 NMR spectra
Mass spectra

 

Compound Name
CAS Reg. No.
Molecular Formula

 

REF. QC462.85.T65 1992
Tomasi, Richard A. A Spectrum of Spectra. Tulsa, Okla.: Sunbelt R & T, Inc., 1992.

 

136 proton, 13C NMR, & IR spectra

 

None

 

QC462.85.T313 1983
Tables of Spectral Data for Structure Determination of Organic Compounds. 2d ed. Pretsch, et al. Translated from the German by K. Biemann. Springer-Verlag, 1989.

 

NMR. 13C NMR, IR, Mass, UV-Vis data and their correlation and molecular structure.

 

Name

 

REF. RS189.C14 1981
CRC Handbook of Spectrophotometric Data of Drugs. Editor, Irving Sunshine, CRC Press, Inc., 1981.

 

IR, UV data

 

Name

 


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FURTHER INFORMATION


WEBSITES

Besides the websites listed above, Chemfinder ( http://www.chemfinder.com/) points to spectral data on the web for specific substances.

DATABASES

Beilstein Online or
Beilsteins Handbuch der organischen Chemie (REF. QD251. B4 1918)
Frankfurt am Main, Germany: Beilstein Institute.

CA Online or Chemical Abstracts (INDEX QD1.A51) vol. 1-127, 1907-1997. Columbus, Ohio: Chemical Abstracts Service.

Access CA Online through STN Easy after 5 pm or on weekends. Check Chemical Abstracts Collective Indexes or CA Online under the compound's name, subheading "properties," subheading "spectra," or the type of spectrum.

     Example: Benzaldehyde [100-52-7], properties ir spectrum of 78:42313v

Wallace Library also offers mediated computer searching of CA Online for the years 1967 to the present; see the Reference Desk for a search.

SPECINFO
Weinheim, Germany: Chemical Concepts GmbH.

SPECINFO provides ~82,500 13C-NMR spectra, ~1,800 19F-NMR spectra, ~1,000 15N-NMR spectra, ~2,200 31P-NMR spectra, ~800 170-NMR spectra, ~16,700 IR spectra, and ~9,300 MS spectra. This database is to be used as a last resort, after exhausting other possibilities. See Chris DeGolyer (x6123) for a search.

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DICTIONARIES, ENCYCLOPEDIAS, HANDBOOKS

REF QC450.3.D46 1973 c.2
Denny, R. C. A Dictionary of Spectroscopy. New York: Wiley, 1973.

REF QD96.N8H65 1992
Homans, S. W. A Dictionary of Concepts in NMR. Clarendon Press, rev. pbk. ed.1992.

REF QC762.E53 1996
Encyclopedia of Nuclear Magnetic Resonance. New York : John Wiley, 1995. 8 volumes.

REF QC450.3 .E5 2000
Encyclopedia of Spectroscopy and Spectrometry.Edited by John C. Lindon. San Diego: Academic Press, 1999.

QD95.H27 v. 2-3
Handbook of Spectroscopy. CRC Press, 1974- .

QC454.I6699
International Union of Pure and Applied Chemistry. Commission on Molecular Structure and Spectroscopy. Multilingual Dictionary of Important Terms in Molecular Spectroscopy. Ottawa: National Research Council of Canada, 1966.

REF QC450.3.P47 1995
Perkampus, Heinz-Helmut. Encyclopedia of Spectroscopy. VCH, 1995.

QD95.P73 1991
Practical Handbook of Spectroscopy. Boca Raton: CRC Press, 1991.

REF QD65.S537 1990
Shugar, Gershon J. The Chemist's Ready Reference Handbook. New York: McGraw-Hill, 1990.

OVER QD272.S6S55 1998
Silverstein, R. M., et al. Spectrometric Identification of Organic Compounds. Wiley, 6th ed., 1998. (2d copy in Archives) (older editions on reserve and in stacks.)

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SUBJECT HEADINGS AND CALL NUMBERS

Use these subject headings for subject searches in the online catalog, or browse through these call number ranges in the reference collection and third floor stacks. The most general subject heading and call number ranges are:

  SPECTRUM ANALYSIS (QC467, QC762, QD95-QD96)

Examples of more specific headings are:

ATOMIC ABSORPTION SPECTROSCOPY (QC454, QD96.A8)
ATOMIC SPECTRA
CARBON-ISOTOPES-SPECTRA (used for C-13 NMR)
FOURIER TRANSFORM SPECTROSCOPY (QC454.F7)
INFRARED SPECTRA (QC457) (Older works are listed under SPECTRUM, INFRA RED)
INFRARED SPECTROSCOPY (QC457, QD96.I5)
MASS SPECTROMETRY (QD96.M3, QP519.9.M3 (biochemistry))
MOLECULAR SPECTRA
MOLECULAR SPECTROSCOPY (QC454.M6, QD96.M65)
NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY (QC490 (physics), QP96.N8 (chemistry), QP519.9.N83 (biochemistry)
PROTON MAGNETIC RESONANCE SPECTROSCOPY (QC762)
RAMAN SPECTROSCOPY (QC454.R36 (physics), QD96.R34 (chemistry))
SPECTRUM, ULTRAVIOLET (QC459)
ULTRAVIOLET SPECTROMETRY (QC459)
ULTRAVIOLET SPECTROSCOPY (QC459)

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