Chemistry: Spectra

Online Spectra Resources

NIST Chemistry WebBook
more... less...

Allows searches for data on specific compounds based on name, chemical formula, CAS registry number, molecular weight, ionization energy or proton affinity. Includes thermochemical data, IR spectra, mass spectra and ion energetics data for thousands of organic and small inorganic compounds as well as heat of reaction data. NIST (National Institute of Standards and Technology) maintains this free resource.
Cheminfo.org
See the Spectra tab for options.
SpectraBase
Free, fast text access to hundreds of thousands of NMR, IR, Raman, UV-Vis, and mass spectra. Provided by Bio-Rad.
Sigma-Aldrich Catalogue
Includes spectra for many compounds, and references to spectra for most compounds.
Properties of Organic Compounds
Access this e-book title through CHEMnetBASE collection (link given).

more... less...

Properties of Organic Compounds is a database containing over 29,000 of the most commonly sought organic compounds, featuring physical data, spectral data, and structures. With a high quality display and powerful search capabilities, it acts as an easy-to-use tool for identifying unknown compounds or for locating additional data and references for a known compound.
Spectral Database for Organic Compounds (SDBS)
From National Institute of Materials and Chemical Research (NIMC), Japan; includes IR, NMR, MS.

more... less...

SDBS is an integrated spectral database system for organic compounds,which includes 6 different types of spectra under a directory of the compounds. The six spectra are as follows, an electron impact Mass spectrum (EI-MS), a Fourier transform infrared spectrum (FT-IR), a 1H nuclear magnetic resonance (NMR) spectrum, a 13C NMR spectrum, a laser Raman spectrum, and an electron spin resonance (ESR) spectrum.
NMRshiftDB2
NMRshiftDB2 is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra.

more... less...

NMRshiftDB2 is a NMR database (web database) for organic structures and their nuclear magnetic resonance (nmr) spectra. It allows for spectrum prediction (13C, 1H and other nuclei) as well as for searching spectra, structures and other properties. Last not least, it features peer-reviewed submission of datasets by its users. The nmrshiftdb2 software is open source, the data is published under an open content license.

SciFinder

License Information: There are no restrictions to the number of simultaneous users.Access is restricted to current students, faculty, and staff of the University of Saskatchewan, for educational, research, and non-commercial personal use. It is accessible in the library, on campus, and remotely. Systematic copying or downloading of electronic resource content, including the downloading of a full issue, is not permitted by Canadian and International Copyright law.
Reaxys
A "web-based search and retrieval system for chemical compounds, bibliographic data and chemical reactions." It is is "based on data from Elsevier's industry leading chemistry databases (CrossFire Beilstein, CrossFire Gmelin and Patent Chemistry Database) now merged together to provide harmonized content." It indexes core chemistry journals covering organic, metalloroganic, and inorganic chemistry, as well as organic patent publications.

License Information: There are no restrictions to the number of simultaneous users. Access is restricted to current students, faculty, and staff of the University of Saskatchewan, and to "walk-in" users of the University of Saskatchewan Library for their occasional use, for educational, research, and non-commercial personal use. It is accessible in the library, on campus, and remotely. Systematic copying or downloading of electronic resource content, including the downloading of a full issue, is not permitted by Canadian and International Copyright law.

Sadtler Handbooks
Access the online versions of these handbooks by downloading KnowItAll software.

more... less...

The Sadtler Handbook of Infrared Spectra,
The Sadtler Handbook of Proton NMR Spectra,
The Sadtler Handbook of Carbon NMR Spectra.

Free software package includes applications for drawing 3D structures, creating reports with imported structures and spectra, processing of NMR, IR, and Raman spectra, predicting and simulating proton NMR spectra, analyzing functional groups, symmetry, and point groups.
Handbook of Spectroscopy
more... less...

This handbook provides a straightforward introduction to the field, showing what it can do and how it does it, together with a clear, integrated and objective account of the wealth of information that can be derived from spectra. The sequence of chapters covers the whole range of the electromagnetic spectrum, and the physical processes involved, from nuclear phenomena to molecular rotation processes.

Print Spectra Resources

The Aldrich Library of NMR Spectra
Call Number: QD96 .N8P87 1983 [Science Reference] 2vols.
The Aldrich Library of Infrared Spectra
Call Number: QD96 .I.5P87 1981 [Science Reference]
The Aldrich Library of FT-IR Spectra
Call Number: QD96 .I.5P66 1985 [Science Reference] 2vols.
Merck FT-IR Atlas : eine Sammlung von FT-IR Spektren = a collection of FT-IR spectra
Call Number: QC457 .M473 1988 [Science Reference]
CRC Atlas of Spectral Data and Physical Constants for Organic Compounds
Call Number: QD291 .C12 1975 [Science Reference] 6vols.
Handbook of Spectroscopy by J. W. Robinson
Call Number: QD95 .H23 1974 [Science Reference] 3vols.
Tables of spectroscopic data (NMR, infrared, Raman, ultraviolet, ESCA, X-ray, mass spectrometry, atomic absorption, flame photometry, emission spectrography and flame spectroscopy) for various materials.
Spectrometric Identification of Organic Compounds
Call Number: QD95 .S58 2005 [Science Lower Level]
ISBN: 0471393622

Other Guides to Spectra Resources

These are bibliographies of spectra resources created by librarians at other universities. Please check the Library Catalogue for any titles of interest.

Finding Chemical Spectra and Spectral Data: Web Sources

Analytical Methods

Analytical Abstracts (RSC)
more... less...

Abstracting database indexing articles in over 100 international journals covering new analytical techniques and applications in analytical chemistry plus equipment manufacturers' application notes, standards and books.
Dean's Analytical Chemistry Handbook
Call Number: QD78 .D436 2004 [Natural Sciences Library Reference]
Encyclopedia of Analytical Chemistry : Applications, Theory, and Instrumentation [print]
Call Number: QD71.5 .E52 2000 [Natural Sciences Reference] 15vols.
CRC Handbook of Basic Tables for Chemical Analysis
Call Number: QD78 .B78 2011 [Natural Sciences Reference]