LSU Libraries--Chemistry Resources-- Spectra and Spectral Data: Guide to Reference Sources

Subject Guide for
SPECTRA AND SPECTRAL DATA
Guide to Reference Resources

This guide is derived from a user aid prepared by David Flaxbart, Chemistry Library, The University of Texas at Austin.
URL=http://www.lib.utexas.edu/chem/info/

As of March 2009, contains the following:

Compound Dictionary: ca 33,500 compounds updated

MS: ca 24,200 spectra updated

1H NMR: ca 14,800 spectra updated

13C NMR: ca 13,100 spectra updated

FT-IR: ca 51,600 spectra updated

Raman: ca 3,500 spectra

ESR: ca 2500 spectra updated

Most spectra measured at National Institute of Advanced Industrial Science and Technology in Japan.

Note: Notify site in advance if you will be making many downloads, or they will block your access.

Sigma-Aldrich

Can search for any compound directly from home page, via compound/product name, CAS RN, keyword, molecular formula, and others. [Note: must set your browser to allow popup windows from http://www.sigmaaldrich.com/]

Free access to thousands of NMR and IR spectra; also available are physical properties, Material Safety Data Sheets (MSDS), and certificates of analysis

NIST Web Book

Contains

• IR for over 16,000 compounds

• MS for over 12,000 compounds

• UV/Vis for over 1600 compounds

• Electronic and vibrational spectra for over 4500 compounds

Search by: name, chemical formula, CAS RN, molecular weight, chemical structure, or selected ion energetics and spectral properties.

Part of the Standard Reference Data Program.

ChemExper Chemical Directory

Can search for compounds name, molecular formula, or CAS RN. In addition to property information for over 200,000 chemical compounds, provides 10,000 MSDS sheets, and over 10,000 IR spectra.

Atlas of Spectral Data and Physical Constants for Organic Compounds. 2nd.ed,. 1975

QD 257.7 G7 1975 6 vols.

Tabular condensation of spectral data from numerous published collections. Volume 1 contains the name/synonym directory, structures, and spectroscopic aids; vols. 2-4 contain data tables; vols. 5-6 have indexes of molecular weight (mw), physical constants, WLNs, mass spectra, etc.

Atomic Spectra and Atomic Structure. 1944

QC 451 H453 1944 Chemistry Reserve, Chemistry Stacks

QC 451 H453 1937 Middleton Stacks

Classic treatise by Herzberg.

A Dictionary of Spectroscopy. 2nd ed., 1982

QC 450.3 D46 1982 Chemistry Reference; Middleton Reference

QC 450.3 D46 1973 Middleton Stacks

Brief explanations of terms most frequently used.

Encyclopedia of Spectroscopy. 1960

QC 451 E5

Theoretical articles. No index, but a useful table of contents.

Handbook of Data on Organic Compounds. (HODOC) 2nd ed., 1989

QD 257.7 H36 1989 v.1-11

Major data collection, giving names, synonyms, structures, formulas (line and molecular), physical constants, plus much spectral data (IR, Raman, NMR, UV, Mass), as well as CAS registry numbers and Beilstein references. Three volumes of indexes:

volume 7 -- synonyms,

vols. 8-9 -- Formula, melting point (mp), boiling point (bp), molecular weight (mw),

plus an extensive spectral data indices.

Also available online from STN.

Handbook of Spectroscopy. 1974

QD 95 H27 2 vols. Chemistry Reference; Middleton Reference

Tables of data and references of available data in various fields of spectroscopy. Each volume is indexed separately.

Master Spectra and Molecular Structure. (Herzberg) 1945-79

QC 451 H463 1945 v.1-2 Chemistry Stacks; Middleton Stacks

QC 451 H464 v.1-3 Chemistry Reserves; Chemistry Reference; Chemistry Stacks; Middleton Stacks

Classic treatise:

Volume 1 = Spectra of diatomic molecules.

Volume 2 = Infrared and Raman spectra of polyatomic molecules.

Volume 3 = Electronic spectra and electronic structure of polyatomic molecules.

Volume 4 = Constants of diatomic molecules.

Practical Handbook of Spectroscopy. 1991

QD 95 P73 1991

A condensation of the above treatise, containing tables or reference data in the fields of x-ray, atomic, IR, Raman, and UV spectroscopic methods, as well as electron spin resonance, mass absorption coefficients, activation analysis, etc.

Spectrometric Identification of Organic Compounds. (Silverstein) 5th ed., 1991

QD 272 S6 S55 1991 Chemistry Reference; Chemistry Reserve

Introductory chapters on mass, IR, NMR, and UV spectroscopy, with problems and references. A popular basic text.

Tables of Spectral Data for Structure Determination of Organic Compounds. 2nd ed., 1989.

QC 462.85 T3113 1989

An aid to the interpretation of NMR, IR, mass, UV, and electron excitation spectra.

Interpreted Infrared Spectra. 1964

QD 95 S97 v. 1-3

Interpretation of infrared spectra. Includes bibliographical references.

Spectroscopy in Education. 1967 -

QD 95 S635 v.1-4 Chemistry Stacks

A series of volumes dealing with spectrum analysis. Each subsequent volume has a separate title.

Spectroscopic Techniques in Organic Chemistry. 1966

QD 95 S635 v.2 Chemistry Stacks

Published as part of Series: Spectroscopy in Education (vol. 2). Spectrum analysis problems and exercises. Organic chemistry laboratory manual for analysis of spectra.

Introduction to Mass Spectrometry. 1966

QD 95 S635 v.3 Chemistry Stacks

Published as part of Series: Spectroscopy in Education (vol. 3). Spectrum analysis of mass spectrometry. Includes bibliography.

More Spectroscopic Problems in Organic Chemistry. 1967

QD 95 S635 v.4 Chemistry Stacks

Published as part of Series: Spectroscopy in Education (vol. 4). A continuation of vol. 2, with additional spectrum analysis problems and exercises. Organic chemistry laboratory manual for analysis of spectra.

Spectroscopic Properties of Inorganic and Organometallic Compounds. 1967 -

QD 95 S636

Spectrum analysis of complex organic compounds. Supplement to and extends Annual Reports on the Progress of Chemistry (The Chemical Society, London). Also titled as: Inorganic and Organometallic Compounds (v. 1-2).

Spectroscopy in Inorganic Chemistry. 1970-71

QD 95 S6365 v. 1-2 Chemistry Stacks

Inorganic compound spectrum analysis. Includes bibliographies.

Interpreted Infrared Spectra. 1964

QD 95 S97 v. 1-3

Interpretation of infrared spectra. Includes bibliographical references.

The Sadtler Spectra

One of the largest cumulations of published chemical spectra, the Sadtler Standard Spectra series (the green looseleaf binders) are shelved in the Spectra shelves along the East wall. Cumulative indexes to the Sadtler Standard Spectra sets are shelved together near the beginning of the Sadtler sets (ignore the spine titles that imply the index is only for prism or infrared). Use these to locate the spectra in the Sadtler sets held in the Chemistry Resources: IR Prism, IR Grating, UV, Standard Proton NMR, and ¹³C, NMR.

The indexes are divided into four sections: Alphabetical, Molecular Formula, Chemical Class, and Numerical, and also by data: the bound volumes cover spectra up to 1980, and the looseleaf supplements cover 1981 - present. For best results try the Formula indexes first; nomenclature can be quite unpredictable. After locating your compound in the index, note the reference number from the appropriate column on the right, and then consult the corresponding Sadtler set:

Prism : Standard Infrared Spectra [library owns vol. 1 - ]

Grating: Standard Infrared Grating [library owns vol. 1 - ]

UV: Standard Ultraviolet [library owns vol. 1 - ]

NMR: Standard Proton NMR [library owns vol. 1 - ]

C-13: Standard ¹³C NMR [library owns vol. 1 - ]

Remember that the Chemistry Resources does not own all of the spectra indexed. Please take care when removing a sheet for photocopying and ALWAYS replace the sheet immediately back in the binder. Report any missing pages to the library staff.

Using the Sadtler Standard Spectra: A Basic Guide Click here to learn more about using the Sadtler Spectra series.

API44 - TRC Spectral Data Collections

The American Petroleum Institute's Research Project 44 and (later) the Thermodynamics Research Center at Texas A&M University published many spectra after 1940, primarily for hydrocarbons important in the chemical industry. These sets are more of a last resort than a first stop, because of the difficulty involved in locating a spectra and their incomplete indexing. These spectra are shelved in looseleaf folders by the following call n umbers. To look up a compound:

1. Consult the Comprehensive Index volume for the compound(s) desired.

Note the index code letter for type of spectra and the spectra number.

This index is also available as a computer index.

2. Select the appropriate folder that contains this number.

Remember that the Library does not own all the spectra indexed.

Selected Infrared Spectral Data. (Index Code B)

API44: QC 457 A63, nos. 1-1503 vol. 1-6

TRC: QC 457 A63, nos. 1-1124

Selected Ultraviolet Spectral Data. (Index code C)

API44: QC 463 H9 A67, nos. 1-1075

TRC : QC 463 H9 A67, nos. 1-883

Selected Raman Spectral Data. (Index code D)

API44: QC 454 R36 A65, nos. 1-935

TRC : QC 454 R36 A65, nos. 1-345

Selected Mass Spectral Data. (Index code E)

API44: QC 454 M3 A63, nos. 1-2455

Selected NMR Spectral Data. (Index code F)

API44: QC 454 N8 M35, nos. 1-1118 (40 MHz, 60 MHz) vol. 1-3

QC 454 N8 M35, nos. 1-735 (100 - 300 MHz) vol. 4-5

QC 454 N8 M35, nos. 1x-345x (300 MHz) vol. 6

TRC : QC 454 N8 M35, nos. 1-1115

QC 454 N8 M35, nos. ¹C-⁷³³C,

Thermodynamic Tables (Hydrocarbons)

TRC: QD 305 M27 v. 1-10

Thermodynamic Tables (Non-Hydrocarbons)

TRC: QD 305 H5 A46 v. 1-12

Comprehensive Index to API 44 - TRC Selected Data on Thermodynamics and Spectroscopy.

Z 7144 T41 C65 1968

(NOTE: Each series has its own index in the last volume.)

Aldrich Library of Infrared Spectra. 2nd ed., 1975

QD 96 I5 P67 1975

12,000 IR spectra arranged in classes by order of increasing complexity. Indexed by name, formula and Aldrich catalog number.

Coblentz Society Desk Book of Infrared Spectra. 1977

QC 457 C685 1980

1,700 IR grating spectra of common compounds. Indexed by name and formula.

Infrared Band Handbook. 2nd ed., 1970

QC 457 S983 1970 2 vols.

QC 457 S98 1963

Compounds arranged by wave number in cm-1, showing structural formula and literature references. Range of wavelength covered is 3610 - 617 cm-1. Supplement extends range to 250 cm-1. Formula index in volume two.

Infrared Spectra of Inorganic and Coordination Compounds. 1970

QC 457 N3 1970

Infrared spectra. Includes bibliographies.

Infrared and Ultraviolet Spectra of Some Compounds of Pharmaceutical Interest. Rev. ed. 1975

QD 96 I5 I52 1975

Infrared and ultraviolet spectrometry of pharmaceutical compounds. Published by the Association of Official Analytical Chemists. Includes bibliographical references and index.

Oils, Lubricants, And Petroleum Products : Characterization By Infrared Spectra. 1985

TP 691 O38 1985 Middleton Stacks

Infrared spectroscopy of petroleum products. Analysis of spectra identification. Includes indexes and bibliography.

Halogenated Hydrocarbons : A Special Collection of Infrared Spectra. 1984

QC 463.H9 C6 1984

Infrared spectra for halogenated hydrocarbons. Includes spectra, charts, diagrams, and references. Prepared by he Coblentz Society with partial support from the Joint Committee on Atomic and Molecular Physical Data and The National Standard Reference Data System. Includes indexes.

The Infrared Spectra Atlas of Monomers and Polymers. 1980

QC 463 P5 I53

Infrared atlas of spectral data for monomers, polymers and polymerization. Part of Sadtler Spectra collection. Includes indexes

Infrared Spectra and Characteristic Frequencies ~700-300 cm-1. 1968

QC 457 B49 1968

Collection of infrared spectral data and interpretation. Includes chemical class bibliography

Sadtler High Resolution Spectra of Inorganics and Related Compounds. 1965

QC 457 S28 1965 Chemistry Stacks

Tables of high resolution infrared spectra of inorganics and related compounds.

Atlas of Electron Spin Resonance Spectra. 1967

QC 762 A85 1967

Electron paramagnetic resonance. Includes index.

Aldrich Library of NMR Spectra. 2nd ed., 1983

QD 96 N8 P68 1983 2 vols.

Contains over 37,000 spectra, with indexes by compound name, molecular formula, and Aldrich catalog number in the back of volume two.

Atlas of Carbon-13 NMR Data. 1979

QC 462 C1 B73 3 vols.

NMR data compiled from published literature, with indexes of names, molecular formulas, class, molecular weights, and chemical shifts.

¹³C NMR of Natural Products. 1992 -

QD 415 R214 1992 2 vols.

Volume 1: mono- and sesquiterpenes;

volume 2: diterpenes.

Compounds arranged by structural class, then by increasing molecular weight. Each volume has name, formula, molecular weight, source, and compound-type indexes.

Carbon-13 NMR Spectra. 1972

QC 462 C4 J64

Selected compounds representing a variety of carbon environments. Name, code, and shift indexes in front.

Dictionary of Concepts in NMR. 1989

QD 96 N8 H65 1989

Thorough definitions of NMR principles, jargon, and acronyms, with citations for further reading.

NMR Spectra Catalog. 1962 - 63

QC 762 V27

700 spectra; each volume has name, functional group, and shift indexes.

Atlas of Mass Spectral Data. 1969

QC 453 S75

Tables of mass spectrometry data. Indexing by molecular weight and molecular formula. Includes bibliographical references.

Molecular formulas: CH₄ to CH₆ H₆ O₂ S

Volume 2 = Molecular weights: 142.0185 to 213.2456.

Molecular formulas: C₇ H₇ ClO to C₁₄ H₃₁ N

Volume 3 = Molecular weights: 213.8629 to 702.7981.

Molecular formulas: C₃ H₄ Br₂ O to C₅₀ H₁₀₂

CRC Handbook of Mass Spectra of Environmental Contaminants. 2nd ed., 1992

TD 193 H57 1992 Chemistry Reference, Middleton Reference

533 common pollutants, indexed by name, CAS Registry Number, molecular weight (mw), and spectral peaks.

EPA/NIH Mass Spectral Database. 1978 - 83

C 13.48:63 4 vols., supplements, index Middleton Documents

Compiled by the National Bureau of Standards, this collection contains over 25,000 verified mass spectra in bar graph format, with CA index name, molecular formula (mf), molecular weight (mw), structural formula, and CAS registry number. Arranged by increasing molecular weight. The index volume covers the set and its first supplement, by name, formula, molecular weight, and registry number. (Supplement 2 in on microfiche.)

Volume 1 = Molecular weights 30-186

Volume 2 = Molecular weights 186-273

Volume 3 = Molecular weights 273-381

Volume 4 = Molecular weights 381-1674

Volume <5> 1978 indexes to EPA/NIH mass spectral data base index.

Ion Mass Spectra. 1974

QC 454 M3 W54

Tabulation of ion mass spectra for 100 elements and compounds ionized in a low-voltage ion source. Index of ions on pages 25-27.

Absorption Spectra in the Ultraviolet and Visible Region. 1961-82

QC 437 A182

Twenty-four looseleaf volumes. Each has its own index, and there are also cumulative index volumes for 1-5, 6-10, 11-15, 16-20.

Handbook of Ultraviolet and Visible Absorption Spectra of Organic Compounds. 1967

QD 291 H5 1967

Tables of organic chemicals and ultraviolet and absorption spectra. Includes bibliography.

Infrared, Ultraviolet, and Visible Absorption Spectra of some USP and NF Reference Standards and Their Derivatives. 1962

QD 95 I48 1962

Pharmacopeia and spectrum analysis; absorption, infrared and ultraviolet spectra. Reprinted from: Journal of the Association of Official Agricultural Chemists, v.45, November 1962 (S 583 A7). Includes index.

Organic Electronic Spectral Data. 1946 -

QC 437 O65

Annual compilation of UV-visible spectra of organic compounds, as extracted from the journal literature. Arranged in Hill formula order. No cumulative index; every volume must be consulted.

Ultraviolet and Visible Absorption Spectra. 1956 - 66

Z 7144 S7 H42 3 vols.

Bibliography of otherwise hard-to-find UV/visible spectra published in 27 major journals between 1930 and 1963. Nomenclature in the index is irregular; the odd journal abbreviations used are defined in the introduction.

Ultraviolet Spectra of Aromatic Compounds. 1951

QC 459 F7

600 spectra, indexed by name and formula.

Ultraviolet Spectra of Elastomers and Rubber Chemicals. 1966

TS 1892 F4713 Chemistry Stacks

Absorption spectra of rubber compounds and elastomers. Includes bibliography. Translated title from Russian: Atlas Ul'Trafioletovykh Spektrov Pogloshcheniia Veshchestv.

Beilstein and Landolt-Bornstein are among many other reference sources that often provide spectral data for specific compounds. Consult a librarian for more information about these and other potential sources.

Microwave Spectral Tables.
United States. National Bureau of Standards. (Washington, U.S. Dept. of Commerce, National Bureau of Standards; for sale by the Supt. of Docs., U.S. Govt. Print. Office), 1964-69.
NBS monograph ; 70. Revision of "Molecular Microwave Spectra Tables", by P. Kisliuk and C. H. Townes, published in 1952 as National Bureau of Standards circular 518.

C 13.44: 70/ 5 volumes Middleton Government Documents

Chemical Abstracts. 1907 -

Shelved in Compact Storage.

The premier indexing source for chemical, biochemical, and chemical engineering literature, covering over 12,000 journals and confernces, as well as technical reports, dissertations, books, and patents. There are two basic parts: the weekly abstracts issues, arranged by topics (each issue contains its own indexes), and cumulative semiannual indexes, offering access by chemical substances name, formula, general subject, and author. There are also Collective Indexes covering 10 - or 5 - year periods. Use the printed flyers available in the Library to learn the basics of searching the printed indexes.

Section 73 of the weekly issues cover topics in optical, electron, and mass spectroscopy and related studies, when they are the principal topics of papers. Use the Chemical Substances Indexes to locate published spectral information on particular compounds, but remember that CA does not always index spectral information that appears incidentally as part of an article.

Other parts of CA to know about:

Index Guide.

Annual thesaurus providing subject headings and controlled vocabulary, cross-refernces and indexing notes for use with CA's Chemical Substance and General Subject indexes. Located on the Index Table.

Registry Handbook -- Common Names.

Annual microfiche listing of chemical names and synonyms that gives registry number and formula for nearly 700,00 compounds as indexed in CA. The Name Section lists substance names selected from the Registry nomenclature file. The Number Section lists, by registry number, the corresponding CA Index Name for use in the printed indexes, along with synonyms. Next to the online Registry file, this is the best place to find registry numbers for searching in CAS Online, or Index Names for searching in the printed CA indexes.

Registry Handbook -- Number Section. 1965 -

Printed cumulation of all registry numbers assigned by CAS since 1965, showing CA Index Names and formula for searching in the indexes. Check the annual update for cumulative changes. Shelved near the end of the CA index area.

CASSI. 1989

Retrospective listing of journal titles, conference titles, and other printed sources abstracted by CA, listed by their established CA abbreviations. Appears every 5 years, with quarterly updates. Very comprehensive. Located on the circulation desk.

Chemical Abstracts is available to LSU faculty, staff, and students via SciFinder Scholar.

Use ONLINE CATALOG to locate books and journals held by the LSU Libraries on these general topics. To search by subject, use established Library of Congress Subject Headings from the red volumes near the terminals. Use an subject search field. Relevant general headings include:

spectroscopy

spectrometry

infrared spectroscopy

infrared spectrometry

nuclear magnetic resonance spectroscopy

ultraviolet spectrometry

The keyword search is also helpful as an alternate searching strategy, to find items without particular subject headings:

spectra

nmr

ultraviolet

infrared spectra

Similar searches in the periodical index database of the ONLINE CATALOG will help locate journal articles on these topics.

For questions or comments about this page, please contact
William Armstrong

Chemistry Resources
LSU Libraries | Louisiana State University
Baton Rouge, LA 70803-3100
Tel (225) 578-8875 | Fax (225) 578-9432
Copyright © 1999 - 2009 LSU Libraries
Last Updated: 2009

Prism	:	Standard Infrared Spectra	[library owns vol. 1 - ]
Grating:	Standard Infrared Grating	[library owns vol. 1 - ]
UV:	Standard Ultraviolet	[library owns vol. 1 - ]
NMR:	Standard Proton NMR	[library owns vol. 1 - ]
C-13:	Standard ¹³C NMR	[library owns vol. 1 - ]