Spectroscopy

A guide to Web and Library sources which contain spectral data of organic and inorganic compounds.
All kinds of spectra | Mass spectra | NMR and EPR spectra | Ultraviolet and visible spectra | Infrared and Raman spectra | Electron spectroscopy

All kinds of spectra

SDBS: Integrated Spectral Data Base System for Organic Compounds, National Institute of Materials and Chemical Research, Japan

A database of spectra for about 30,000 organic compounds. 13C NMR, 1H NMR, Mass spectra, ESR, IR and Raman spectra can be searched by name, formula or CAS registry number.

Chemistry WebBook, National Institute of Standards and Technology.

A major collection of data compiled under NIST's Standard Reference Data Program which includes IR and Raman spectra, mass spectra, UV/Visible spectra for thousands of organic and inorganic compounds. Can be searched by name, formula, CAS registry number, molecular weight.

Gateways to Web spectroscopy sites which include tutorials, software, research groups, society activities, conferences:

Society for Applied Spectroscopy
Spectroscopy Now, Wiley

CRC handbook of spectroscopy. Ed. J.W. Robinson. CRC Press, 1974-81. 3 vols.

Main collection 543.085 H236
Aims to provide information on the major fields of spectroscopy with data on organic and inorganic compounds. Covers X-ray spectroscopy, ESCA, atomic spectroscopy, infrared and Raman spectroscopy, ultraviolet absorption spectroscopy, electron spin resonance, mass spectra, NMR. Includes subject and substance index.

Practical handbook of spectroscopy. Ed. J.W. Robinson. CRC Press, 1991.

Reference collection 543.0858 R662p
A condensed and updated version of the CRC handbook of spectroscopy.

Atlas of spectral data and physical constants for organic compounds. Ed. J.G. Grasselli. CRC Press, 1973.

Reference collection 547 C512
Section A: Spectroscopic aids has background information such as terms, symbols, calibration, correlation charts, solvents.

Section B: Master data table has physical (melting point, boiling point, density, specific rotation, solubility, molecular weight, structural formulae) and spectral data (Infrared, Ultraviolet, NMR, Mass) and literature references (Beilstein, Chemical abstracts etc) for 8,000 common organic compounds.

Section C indexes the data by formula, MW, melting point and boiling point indexes and by spectral data.

Tabellen zur Strukturaufklärung organischer Verbindungen mit spektroskopischen Methoden. 2nd ed. E. Pretsch. Springer-Verlag, 1981

Reference collection 547.30858 T113
NMR, IR, mass, UV, visible spectral data of major classes of organic compound and functional groups. Has a subject index.

Spectrometric identification of organic compounds. R.M. Silverstein. 6th ed. Wiley, 1998.

Main collection 547.30858 S587s.6
Covers theoretical background and characteristic mass, infrared, nmr spectra for classes of organic compounds.

Spectral atlas of polycyclic aromatic compounds: including data on occurrence and biological activity. Ed. W. Karcher. D. Reidel Pub. Co, 1985.

Reference collection 547.61 K18s
Ultraviolet, emission, mass, nmr, infrared spectral curves, occurrence and biological activity of 43 organic pollutants. Has a substance index.

CRC handbook of spectrophotometric data of drugs. Ed. I. Sunshine. CRC Press, 1981

Reference collection 615.19015 C1112
Ultraviolet, infrared, atomic absorption, fluorescence spectral curves, data and techniques for drugs. Has a subject and drug index.

A dictionary of spectroscopy. R.C. Denney. 2nd ed. Macmillan, 1982.

Reference collection 543.0858 D399d
Has brief explanations of terms used in spectroscopy.

A guide to collections and indexes of spectra. Waterloo University, 1978.

Reference collection 543.0858 W327g
Lists published sources of spectral data.

Gateways with links to mass spectrometry Web sites covering research groups, companies, societies, conferences, discussion groups, data archives, journals, employment, software etc:

i-mass.com
American Society for Mass Spectrometry
Australian and New Zealand Society for Mass Spectrometry

EPA/NIH mass spectral data base. S.R. Heller. National Bureau of Standards, 1978. 4 vols. Supps, 1980 and 1983. National Standard Reference Data Series, 63.

Main collection 606 U58na 63
More than 25,000 verified mass spectra in bar graph format. Has an index volume by name, molecular formula, registry number and molecular weight. Many NIST mass spectra are also included in its Chemistry WebBook database.

Compilation of mass spectral data = Index de spectres de masse. A. Cornu. Heyden, 1966 and 2 supplements to 1971.

Reference collection 547.3533 C819c
Contains mass spectra (10 most intense peaks) of about 7,000 organic compounds with separate sections arranged by molecular weight, molecular formula and fragment ion values. Has a literature reference to source of the data.

An Eight peak index of mass spectra of compounds of forensic interest. R.E. Ardrey. Published for the Forensic Science Society by the Scottish Academic Press, 1983

Reference collection 547.30873 E34
Contains mass spectra (8 most intense peaks) for about 2800 organic compounds that often occur in forensic samples. Has separate listings arranged by compound name, by molecular weight and by two most intense peaks.

CRC handbook of mass spectra of drugs. Ed. Irving Sunshine. CRC Press, 1981.

Reference collection 615.19015 C111
Contains mass spectral bar graphs for drugs with eight-peak, molecular weight and name indexes.

Mass spectral correlations. F.W. McLafferty. 2nd ed. American Chemical Society, 1982

Main collection 543.0873 M161m
Lists the most probable elemental compositions and substructures corresponding to specific m/z values in mass spectra.

NMR and EPR Spectra

Carbon-13 NMR spectra: a collection of assigned, coded and indexed spectra. L.F. Johnson. Wiley-Interscience, 1972.

Main Collection 546.681 J67c
Contains NMR spectra for 500 organic compounds. Includes a name index and a chemical shift index.

13C NMR data for organometallic compounds. B.E. Mann. Academic Press, 1981.

Main collection 547.051 M281t
Contains NMR chemical shifts for organometallic compounds taken from the literature to 1979.

CRC handbook of EPR spectra from quinones and quinols. Ed. Jens A. Pedersen. CRC Press, 1985.

Reference collection 547.596 C517
Contains Electron Paramagnetic Resonance data for semiquinones and related radicals. Has compound and subject indexes and literature references to sources of data.

The Basics of NMR, Joseph P. Hornak, Rochester Institute of Technology

A web-based text on NMR physics and techniques. Includes a glossary of NMR terms with brief definitions and links to the appropriate sections of the text.

WebSpectra: problems in NMR and IR spectra

Gives students a library of about 70 NMR and IR spectroscopy problems for practice in interpretation of spectra. Spectra are arranged in several levels of difficulty and can be searched by name, formula and functional group.

BMRB: BioMagResBank, University of Wisconsin-Madison

NMR spectral data for proteins, peptides, nucleic acids.

A dictionary of concepts in NMR. S.W. Homans. Clarendon Press, 1992.

Main collection 543.0877 H763d
Contains brief explanations of NMR terms.

Organic electronic spectral data. Wiley. Vol 1(1946)-Vol 18 (1979)

Reference collection 547.05 O59
Contains over 400,000 ultraviolet and visible spectra of organic compounds. Entries are arranged by molecular formula. Includes wavelength for all maxima, shoulders and inflections, logarithms of molar absorptivities and a literature reference to the source of data.

Ultraviolet and visible absorption spectra. H.M. Hershenson. Academic Press, 1956-66. 3 vols.

Reference collection 535 H57u
Indexes articles containing ultraviolet and visible absorption spectra of organic compounds, inorganic compounds and polymers in about 70 journals from 1930-1963. Vol 3 also indexes optical rotatory dispersion and circular dichroism spectra. Arranged by substance name with a reference to the article but no data.

Absorption spectra in the ultra-violet and visible region. Ed L. Lang. 4 vols. Academic Press, 1961-3.

Main collection 535.84 L269
Contains spectral curves for organic compounds.

Atlas of protein spectra in the ultraviolet and visible regions. Ed. D.M. Kirschenbaum. 3 vols. IFI/Plenum, 1972-1984.

Main collection 547.75 K61a
Index to UV and visible spectra of proteins and protein-containing materials in the literature to 1980. Gives biological source, solvent and literature reference but no data. Arranged by protein name with indexes by name, biological source and additives.

Optical spectra of nonmetallic inorganic transient species in aqueous solution. G.L. Hug. National Bureau of Standards, 1981. National standard reference data system, NSRDS-NBS 69.

Main collection 606 U58na 69
Contains optical absorption spectra for 77 nonmetallic inorganic radicals and radical ions, produced by radiolysis or photolysis in aqueous solution. Includes spectra, extinction coefficients, chemical conditions etc.

Handbook of fluorescence spectra of aromatic molecules. I.B. Berlman. 2nd ed. Academic Press, 1971.

Main collection 547.6 B515h
Contains fluorescence and absorption spectral graphs for 200 aromatic compounds. Has indexes by name and formula.

Infrared and raman spectroscopy literature data base: a bibliography Elsevier, 1985-1996

In Journal of molecular structure vols 132, 155, 171, 191, 215, 241, 264, 290, 302,329, 373, 402.
Main collection 539.105 J86
An index to IR and Raman spectroscopy articles in 100 journals. Has a substance index.

Bibliography of infrared spectroscopy through 1960. National Bureau of Standards, 1976. 3 volumes. NBS Miscellaneous publications, 428.

Main collection 606 U58m 428
A substantial index to infrared data for organic and inorganic compounds, minerals and polymers. Arranged by formula. For each compound, gives the range of wavelengths, state of the sample and a literature reference.

Infrared spectra of inorganic compounds (3800-45cm-1). R. A. Nyquist. 1971.

Main collection 535.84 N997
Contains IR spectral curves for 900 inorganic compounds with a name index.

Vibrational spectra of organometallic compounds. E. Maslowsky, Jr. Wiley, 1977

Main collection 547.051 M397v
Review of literature to 1976 dealing with IR and Raman spectra of organometallic compounds.

Infra-red reference spectra. H.M.S.O., 1980-84.

Reference collection 615.1901 B862I and supplements.
Contains infrared spectral curves for 273 drugs with methods of sample preparation and a name index.

WebSpectra: problems in NMR and IR spectra

Gives students a library of about 70 NMR and IR spectroscopy problems for practice in interpretation of spectra. Spectra are arranged in several levels of difficulty and can be searched by name, formula and functional group.

SPECARB: Raman spectra of carbohydrates, Søren Balling Engelsen

ZEKE Web

Summaries, references to articles, links on ZEKE spectroscopy.

NIST X-ray Photoelectron Spectroscopy Database