Information on Spectral Data

Chapman and Hall Chemical Dictionaries

Chapman and Hall publish a series of chemical dictionaries including the Dictionary of Inorganic Compounds, Dictionary of Organic Compounds and Dictionary of Organometallic Compounds. Whilst they do not contain spectral data, they do give references to journal articles where data can be found. For example:

C18H15IPb Iodotriphenylplumbane

Clark, R.J.H. et al, Inorg. Chem., 1969, 8, 457 (ir, raman)
Mitchell, T.N. et al, J. Chem Soc., Dalton Trans., 1978, 960 (nmr)

The Dictionaries are easy to use, and are indexed by compound name, molecular formula and CAS Registry Number.

CRC Handbook of Data on Organic Compounds

This provides mass, infrared, uv, raman and NMR data for selected organic compounds. For example:

Acetic acid, (2-chlorophenoxy)-

IR: COB 1163 2940 2860 2630 1750 1720 1590 1490 1430 1250 1100 840 760
UV: SAD 3424 283 275 218 MeOH
1H NMR: SAD 18672 4.7 7.1 12.2 poly D

The source of reference is cited first, in bold print; peak information follows. The meaning of the reference codes is given in a List of Abbreviations towards the front of each volume. HODOC has indexes to compound names, molecular formulas and CAS Reg istry Numbers.

Aldrich Library

The Aldrich Library of Infrared Spectra, Aldrich Library of NMR Spectra (60 MHz) and Aldrich Library of 13C and 1H FT NMR Spectra contain spectra of compounds selected from over 37,000 chemicals available from the Aldrich Chemical Company. Spectra are arranged in order of the type of compound, and indexed by compound name, molecular formula and Aldrich catalog number.

Beilstein

The fifth supplementary series of the Beilstein Handbook of Organic Chemistry contains references to journal articles containing spectral data. For example:

1,3,3,-Trimethyl-2-oxa-bicyclo[2.2.0]hexane C8H14O
Prep. From 6-methyl-hept-5-en-2-one (Yang et al., Tetrahedron Lett. 1965 1525). - 1H-NMR; IR; MS.

Beilstein Online (DIALOG File 390) contains references to articles with spectral data: search for a compound by name, formula or Registry Number and display the record using the SP format.

Other Reference Books

CRC Atlas of Spectral Data and Physical Constants for Organic Compounds includes ir, uv, nmr and mass spectral data for approximately 8,000 organic compounds. Compounds are arranged alphabetically by name, and there are spectral peak indexes. The molecular formula index is of limited use as it does not list compound names.

Handbook of Proton-NMR Spectra and Data contains 1H NMR spectra for 4,000 organic compounds, indexed by compound name, molecular formula, substructure and chemical shift.

Infrared Spectra of Inorganic Compounds (3800-45 cm-1) contains ir spectra for almost 900 inorganic compounds, arranged by similar anions. There is a compound name but no molecular formula index.

Raman/Infrared Atlas of Organic Compounds contains Raman and infrared spectra of approximately 1,000 organic compounds, indexed by compound name, molecular formula and substituent.

Sadtler Handbook of Proton NMR Spectra contains 1H NMR spectra for a selection of organic compounds, arranged by functional group. A separate volume contains indexes to compound names and chemical shifts.

Chemical Abstracts

Using printed Chemical Abstracts (CA) locate the compound you are interested in under its name in the Chemical Substances index. Scan the list of references given until you find the type of spectroscopy which you require, then look up the abstract number to find a reference to the literature. For example:

Ruthenate (2-), bis (2,2'-bipyridine-N,N')bis(cyano-C)-
IR spectrum of, 114:236505s

CA is available online as CASEARCH (DIALOG File 399). Locate the compound you are interested in using a Registry Number search, then combine it with keywords for the type of spectral data you need. Remember to use abbreviations! For example:

?S nmr OR nuclear(w)magnetic(w)resonance
?S infrared OR infra(w)red OR ir

Chemical Abstracts is the most comprehensive source of information available to chemists, and may be the only source of information on the spectra of less well known compounds.

Properties of Organic Compounds (CD ROM)

Properties of Organic Compounds is a database of approximately 27,500 organic compounds. It includes ir, raman, uv, nmr and mass spectral data for selected compounds. It can be searched by compound name, molecular formula, Registry Number, or sub structure. Alternatively, peak values may be entered and compounds with matching data retrieved. The main limitations of this product are the relatively small size of the database, and the fact that spectral data is not present for all compounds. The C D ROM is available on request from the library circulation desk, and can be used on the computer room PC.

Internet

There is currently a lack of any substantial spectral data set available via WWW. However, you may find related information of interest, such as newsgroups, tutorials, and software. Links to WWW sources on spectroscopy may be found via the Penn librarie s WWW pages.