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Spectroscopy

daihassan

Spectral Data and Spectroscopy

Infrared (IR) Spectra

Aldrich library of FT-IR spectra. QD 96 .I5 P661 1985. 3 vols.
Condensed-phase IR spectra of over 10,000 compounds arranged by chemical class. A good first stop for IR spectra. Vol. 3 contains vapor-phase spectra and indexes by molecular formula, chemical name, CAS Registry and Aldrich Catalog numbers for the set. Check previous 1981, 1975 editions under title Aldrich library of infrared spectra QD96.I5 P671 if you do not find your compound in the recent edition.

NIST Chemistry WebBook, http://webbook.nist.gov/chemistry/
Contains IR spectra for over 8700 compounds. Search by chemical structure, formula, name, CAS Registry Number.

Handbook of infrared and Raman spectra of inorganic compounds and organic salts
. QC 457 .N9271 1997. 4 vols.
Alphabetical indexes only, includes some spectral interpretations and tables of characteristic frequencies. See the related 1971 Infrared spectra of inorganic compounds (3800-45cm-1). QC 457 .N98. for additional IR spectra of salts, oxides, and some coordination compounds.

Merck FT-IR Atlas. QC 457 .M4731 1988.
Indexes by formula, chemical name and CAS registry#.

Sadtler handbook of infrared spectra. QC453 .S731 1978.
Arranged by compound class. Indexed by compound name and by major absorption bands.

Sadtler high resolution spectra of inorganics and related compounds. QC 457 .S126. 5 looseleaf vols.
Alphabetical and molecular formula indexes at front of vol. 1.

Sigma library of FT-IR spectra. QD 96 .I5 K451 1986.
IR spectra of biological compounds (those available through Sigma) similar to the Aldrich set listed above.

Standard grating spectra. QD96.I5 S82 1970. Vols. 1-20 in green looseleaf binders.
A Sadtler Standard Spectra set for infrared. See Sadtler Indexes section (handout pp. 3-4) for use of indexes.

Tip - Additional items specifically on infrared spectroscopy may be found at the call numbers beginning with QD 96 .I5 or QC 457. Also try a subject search in Mirlyn on infrared spectra or infrared spectroscopy.

 

Nuclear Magnetic Resonance (NMR) Spectra

Aldrich library of 13C and 1H FT NMR spectra. QC 462.85 .A441 1993. 2 vols.
Try this first to locate an NMR spectrum. Contains over 8800 spectra of selected compounds available from Aldrich, arranged by compound type. Indexes by molecular formula, chemical name, CAS Registry and Aldrich Catalog numbers at back of vol.2. Previous editions under title Aldrich library of NMR spectra QD 96 .N8 P87.

CRC Handbook of phosphorus-31 nuclear magnetic resonance data. QC 462 .P1 H361 1991.
Arranged by type of phosphorous compound, no compound indexes. Use the tables of contents to locate the chapter dealing with the type of compound you need P31 data for.

Handbook of proton-NMR spectra and data
. QC762 .H331 1985. 5 vols.
Each volume has separate indexes by chemical name, formula, substructure, and chemical shift.

Nuclear magnetic resonance spectra (Sadtler Standard Proton NMR Spectra). QD 96 .N8 S13. Vols. 1 - .
Over 100 green looseleaf binders of proton NMR spectra. One of the Sadtler Standard Spectra sets. See Sadtler Indexes section (handout pp. 3-4) for use of indexes.

Sadtler standard carbon-13 NMR spectra. QC 462 .C4 S78. Vols. 1-85.
Green looseleaf binders of carbon-13 nmr spectra. One of the Sadtler Standard Spectra sets. Indexes for this set are shelved after vol. 85; also covered by Sadtler Indexes (see Sadtler Indexes section, handout pp. 3-4 for info.)

Tip - Additional items specifically on NMR spectroscopy may be found at call numbers beginning with QD 96 .N8 or QC 762. Also try searching Mirlyn by subject: nuclear magnetic resonance spectroscopy

 

Mass Spectra (MS)

NIST Chemistry WebBook. http://webbook.nist.gov/chemistry/
Contains mass spectra for over 12,000 compounds. Search by chemical structure, formula, name, CAS Registry Number.

Wiley/NBS registry of mass spectral data. QC 454 .M3 M195 1989. 7 vols.
Indexes by chemical name, molecular formula and CAS Registry number in vol. 7.

Eight peak index of mass spectra : the eight most abundant ions in 66,720 mass spectra, indexed by molecular weight, elemental composition and most abundant ions. QC454.M3 M3611 1983. 3 vols. in several parts:
1. by ascending mol. wt. then elemental composition; 2. by ascending mol. wt. then m/z abundance in decreasing order; 3. ascending m/z order. Useful for matching most abundant peaks of unknowns to known spectra. Only lists the values of the eight main peaks, does not include the actual spectra.

Mass spectral and GC data of drugs, poisons, pesticides, pollutants and their metabolites
. RS 189 .P4251 1992. Parts 1-3.
Chemical name index only.

Tip - Additional items specifically on mass spectroscopy may be found at the call numbers beginning with QD 96 .M3 or QC 454 .M3. Also try searching searching Mirlyn by subject: mass spectrometry

 

Ultraviolet and Visible Spectra (UV/VIS)

Absorption spectra in the ultra-violet and visible region. QC437 .L253. Vols. 1 - 24.
Each volume has its own chemical name, molecular formula, and author indexes; cumulative indexes available for vols. 1-5, 6-10,11-15, 16-20.

Organic electronic spectral data
. QD65 .O68. Vols. 1-3,5-8,11-21,24-28 (1946 - 1986).
Annual compilation of uv/visible spectra data (lambda max, log epsilon, etc. but not the actual spectra) with journal references arranged in Hill formula order.

Sadtler handbook of ultraviolet spectra
. QC 459 .S251 1979.
Arranged by compound class. Name index and peak locator index.

Sadtler handbook of ultraviolet spectra. QC 459 .S251 1979.
Arranged by compound class. Name index and peak locator index.


Sigma-Aldrich handbook of stains, dyes, and indicators
. QD 77 .G731 1990
Several hundred UV/visible spectra, indexed by name and CAS Registry Number, cross-referenced to the Aldrich and Sigma FT-IR handbooks.

UV-VIS atlas of organic compounds. QC 462.85 .P471 1992. 2nd ed. 2 vols.
Arranged by chemical class; indexes by name, formula, and alkyl groups in vol. 2.

Tip - See also call number area QD 96 .U4 or QC 459. Search in Mirlyn by subject: ultraviolet spectra or ultraviolet spectroscopy

 

Raman Spectra

Handbook of infrared and Raman spectra of inorganic compounds and organic salts
. QC 457 .N9271 1997. 4 vols.
See IR section for description.

Raman/infrared atlas of organic compounds
. QD 272 .S6 S38 1989. 2nd ed.
Arranged by compound type. Indexed by compound name, molecular formula, and substituents.

Sadtler Raman Spectra. QC 454 .R36 S13. 11 looseleaf vols. Cumulative index.

Tip - See also call number areas QD 96 .R34 or QC 454 .R36. Also, search in Mirlyn by subject: raman spectroscopy

 

Interpretation of Spectra

Handbook of infrared and raman characteristic frequencies of organic molecules
. QC 462.5 .H3431

Spectrometric identification of organic compounds
. QD 272 .S6 S59 1991.

Tables of spectral data for structure determiniation of organic compounds
. QC 462.85 .T313 1989.

General Sources (Dictionaries, encyclopedias, etc.)

Acronyms and abbreviations in molecular spectroscopy : an encyclopedic dictionary.
QC 454 .M6 W461 1990.

CRC Handbook of spectroscopy
. QC453 .C13. 3 vols.
Tables of reference data for activation analysis, atomic absorption, electron spin resonance, IR, Raman, UV spectroscopy, x-ray and other spectroscopic techiques. An abridged version is available as Practical handbook of spectroscopy QD 95 .P731 1991.

Dictionary of spectroscopy. QC450.3 .D42 1982.
Brief definitions of frequently used terms.

Encyclopedia of nuclear magnetic resonance. QC 762 .E531 1996. 8 vols.

Encyclopedia of spectroscopy
. QC 450.3 .P4713 1995.
Brief descriptions and definitions of major terms and concepts in spectroscopy.

 

Print and Electronic Indexes to Spectra:

Sadtler Indexes
Alphabetical, Molecular Formula, Chemical Class, and Numerical indexes to the Sadtler Standard spectra series (the sets of green loose-leaf binders) are shelved at QC 453 .S131 thru .S1393 (call numbers and spine titles vary). Bound vols. cover through 1980, then the looseleaf supplements cover 1981 - present.
After locating your compound in the index, note the reference number from the appropriate column and consult the appropriate Sadtler set (more details in the appropriate section, e.g. the IR set is listed under Infrared sources):

  Prism
Grating
UV
NMR
C-13
[not owned]
Standard Grating (IR) [library owns vols 1-20]
[not owned]
Standard proton [library owns vols. 1- ]
Standard 13-C NMR [library owns vols. 1-85]

Remember - the library does NOT own all of the spectra indexed. Please be careful when removing a sheet for photocopying.
Always replace the sheet immediately into the binder after copying.

 

Beilstein/Gmelin

The Beilstein (organic compounds) and Gmelin (inorganics, organometallics) databases include literature references to critically evaluated spectra (and other physical properties and reactions) of chemical compounds. They are searchable by chemical structure (the Structure Editor) and keyword (the Fact Editor) or in combination using the Commander/CrossFire search engine. Beilstein/Gmelin are the research tools of choice for doing an extensive literature search for reported spectral data.

Some useful Field Labels for doing keyword searches using the Fact Editor include: ESR (for electron spin resonance), IR, MS (for mass spectra), NMR, RAS (for Raman ), UV (for UV/visible). For example, to find records of all compounds having reported Raman spectra and a certain substructure: Fact Editor - enter RAS in the Field Name, leave the Field Value blank. Structure editor - draw the appropriate substructure. Switch to Beilstein Commander and submit the search.

For additional information, consult a reference librarian or the Science Library online Beilstein tutorials at:
http://www.lib.umich.edu/science/chem/beilstein/

 

NIST Chemistry WebBook

The NIST Chemistry WebBook on the web, at http://webbook.mist.gov/chemistry/, contains IR, UV-Vis, Mass, vibrational/electronic spectra and diatomic spectroscopic constants in a single database, searchable by chemical name, formula, structure, and CAS Registry Number. Additional non-spectroscopic chemical properties data (e.g. thermochemical, thermophysical, and ion energetics) are also available.

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Mirlyn

Use the UM Libraries' catalog Mirlyn to identify books or journals on spectroscopy topics that are held by the UM Libraries. Some example searches are:

Search by: Search terms: to look for books on:
Word(s) anywhere steroid? and spectr? steroid spectra
Word(s) anywhere "natural products" and spectr? spectra of natural products
Word(s) anywhere infrared and (interpretation or analysis) interpretation of IR spectra
Subject begins with ... spectrum analysis list of additional subject terms to try

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Additional Tips

The Aldrich Catalog (TP 202 .A37B, located on Index Table) has references for specific compounds to the Sigma and Aldrich spectra collections.

Handbooks and tables of spectroscopy are shelved at QC 453. Compilations by type of compound (e.g. spectra of steroids) are located at QD 462. Polymer spectra are at QD 139.

Landolt-Bornstein (QC 61 .L258) may provide data or literature references for some specific compounds or types of compounds

Ref:www.lib.umich.edu/science/handouts/spectra.html
Author: David R. Peck,