skip to content
 
 
 
You are here:

Spectra and Structures Resource Guide

Librarian
Name: Research & Instructional Services
Phone: (804) 828-1101
Email: library@vcu.edu

Spectra Compilations

The Combined Chemical Dictionary
References at the end of each dictionary entry include citations for spectra found in the journal literature.  The Aldrich catalog number found in each entry can be used to locate spectra in the Aldrich Libraries (see below).
R and NMR (references to)

EPA Reference Absorbance Spectra
Spectra Content: FT-IR (189 interferograms)

FTIRsearch.com
Spectra Content: FT-IR; Raman

Integrated Spectral Database System for Organic Compounds
Spectra Content: ESR (2,000); 1H NMR (13,900); 13C NMR (13,900); IR (49,000); MS (21,8000); Raman (3,500)

NIST Chemistry Webbook
Spectra Content: R (16,000); MS (15,000); UV (1,600)

NRMShiftDB
Spectra Content: NMR (16,423)

Protein Infrared Database
Spectra Content: FT-IR

Sigma-Aldrich Search Center
Spectra Content: FT-IR; NMR; Raman

return to top

Spectra in Print

Selected reference books containing spectra are listed below.  These are located in the reference collection of Cabell Library (1st floor), unless otherwise indicated.

The Aldrich library of infrared spectra (1981)
QD96.I5 P67 1981 (both Cabell and TML)

The Aldrich library of NMR spectra (1983)
QD96.N8 P68 1983 (both Cabell and TML)

An atlas of high resolution spectra of rare earth elements for inductively coupled plasma atomic emission spectroscopy (2000)
QD172.R2 A85 2000

CRC handbook of mass spectra of drugs
RS189 .C72 1981

An Eight peak index of mass spectra of compounds of forensic interest (1983)
QD272.S6 E34 1983 (Cabell 4th floor)

Handbook of infrared standards : with spectral maps and transition assignments between 3 and 2600 [mu]m (1986)
QC457 .G83 1986

Handbook of mass spectra of environmental contaminants (1992)
TD193 .H57 1992

Handbook of organic compounds : NIR, IR, Raman, and UV-Vis spectra featuring polymers and surfactants (2001)
QC462.85 .H36 2001

Infra-red reference spectra
RS141.3 .B864 1980

NMR spectra of polymers and polymer additives (2000)
QC463.P5 B73 2000

Proton and carbon NMR spectra of polymers (1983)
QC463.P5 P43 1983 (Cabell 4th floor)

The Sadtler guide to carbon-13 NMR spectra (1983)
QC762 .S28 1983

The Sadtler handbook of ultraviolet spectra
QC459 .S25 1979

The Sadtler infrared spectra handbook of esters
QC463.E69 S3 1982

The Sadtler infrared spectra handbook of minerals and clays
QE369.S65 S23 1982

The Sadtler NMR spectra handbook of esters
QC463.E69 S33 1982

return to top

Structure Search Tools and Viewers

ACD/Labs ChemSketch -- Chemical structure drawing freeware (registration required).

Beilstein / Gmelin CrossFire -- Provides structures, physical properties, reactions and literature citations covering over 7 million organic and approximately 1 million inorganic and organometallic compounds.  Searchable by structure, name, molecular formula, CAS registry number, etc. (Download Beilstein Client for your desktop)

ChemFinder --  Searches databases with over 75,000 compounds, using structures, names, CAS registry numbers, molecular formulas and molecular weights.  Structure searching requires use of the free ChemDraw browser plugin (download here).  More information is available here.

ChemIDPlus  --  Searches toxicology and environmental health databases (see descriptions here) developed by the TOXNET / Toxicology and Environmental Health Information Program at the U.S. National Library of Medicine.  Structure drawing and searching with ChemIDPlus requires that the browser be Java-enabled (the default choice), or that the free Chemscape Chime plugin be used.  Alternately, ChemIDPlus Lite can be used for searching with names or registry numbers (but not structures).  More information about ChemIDPlus is available here

Cn3D  --  This NCBI viewer for biomolecular structures can display single structures, protein domains, structure-structure alignmments, and multiple alignments.  These structures may be obtained from searches in Entrez Protein, Entrez Structure, BLAST, BLink, or VAST.  It includes an amino acid sequence viewer.  More information and a tutorial are available, and the free Cn3D browser application is downloadable here.

MDL ISIS/Draw -- Chemical structure drawing software (free with registration).

PubChem --  This structure search tool from NCBI provides information on the biological activity of small molecules.  There is also a text search tool. 

SciFinder Scholar -- Chemical substances and reactions, research topics, authors, CA abstract numbers and patent numbers from CAplus, CASReact, and Registry databases of the Chemical Abstracts Service (CAS). Searchable by structure, name, molecular formula, CAS registry number, keywords. Log off when finished (not available Sat 6 pm - Sun 8 am). (Download SciFinder Scholar Client for your on-campus desktop)

return to top

Journal Articles

Databases for Finding Journal Articles

Beilstein / Gmelin Crossfire  --  See description above.

SciFinder Scholar --  Chemical substance searches can be limited to journal articles about spectral properties.  See additional description above.

In addition to the above databases that have specific filters for spectra, there are several other major ones that can be searched for spectra using keywords or subject terms: 

Examples of Available Online Journals

To access issues of an online journal, just click on the link of interest above.  Note that several of these journals are also available in print format at Cabell Library or Tompkins-McCaw Library on the MCV campus).  This list is not comprehensive.

Examples of Available Print Journals

Copies of print journals are found on the 2nd floor of Cabell Library, arranged alphabetically by journal title.  Current issues are located in the current periodicals section of the 1st floor, in the south-east corner of the library.  An asterisk indicates that the print copies are available at Tompkins-McCaw Library on the MCV campus.  Click on the journal link of interest above to obtain more information about available issues (look for the "Is this item available?" link).  This list is not comprehensive.

Selected Reference Books

Selected reference books containing spectra are listed below.  These are located in the reference collection of Cabell Library (1st floor) or the reference collection of Tompkins-McCaw Library, as indicated.

Acronyms and abbreviations in molecular spectroscopy : an encyclopedic dictionary
QC454.M6 W46 1990 (TML)

Atomic and molecular spectroscopy : basic aspects and practical applications
QC454.A8 S85 2004 (Cabell)

Encyclopedia of spectroscopy and spectrometry (2000) (also available online)
QD95 .E55 2000 (Cabell)

Handbook of infrared standards : with spectral maps and transition assignments between 3 and 2600 [mu]m (1986)
QC457 .G83 1986 (Cabell)

Handbook of spectroscopy (2003)
QD95 .H26 2003 (Cabell)

return to top

Selected Online Resources

Online U.S. Government Information

Online Spectroscopy Portals

Physical Sciences Information Gateway (PSIGate) -- Browse for relevant topics of interest using the subject categories and A-Z listings.

SpectroscopyNOW.com (Wiley) -- News, pre-prints, tutorials and conference information for atomic spectroscopy, IR, MRI, MS, NMR, Raman, and X-Ray.

Examples of Online Educational / Tutorial Resources

The Basics of NMR -- Includes 2D NMR and 13C NMR. Web author: Dr. Hornak, Professor of Chemistry and Imaging Science at the Rochester Institute of Technology.

BioRad KnowItAll Academic Edition -- Tools include structure drawing, IR / Raman spectra interpretation, and access to Sadtler Spectroscopy Handbooks.  User registration is required to download the free software.

Organic Structure Elucidation: A Workbook of Unknowns -- Each unknown has IR, 1H NMR, 13C NMR and mass spectral data. Website authors: Dr. Bradley D. Smith, Dr. Bill Rogers, Dr. Jaroslav Zajicek, University of Notre Dame

Mass Spec Tools (Scientific Instrument Services, Inc.) -- Includes an isotope distribution calculator / mass spec plotter and a mass spectrum generator.  There is also a periodic table providing isotopic abundances of the elements

WebElements Periodic Table  -- This compilation of chemical and physical properties for the elements also includes NMR data (spin, magnetogyric ratio, magnetic moment, etc.).  Look for the NMR link in the side navigation bar.

WebSpectra: Problems in NMR and IR Spectroscopy -- All unknowns have 1H NMR and 13C NMR spectra; several also have IR spectra. Website authors: WebSpectra is supported by Cambridge Isotope Laboratories and the UCLA Dept. of Chemistry and Biochemistry.

return to top