Spectral Data - Advanced Inorganic Synthesis Laboratory - Pittsburgh Campus

Spectra Books

The Aldrich Library of FT-IR Spectra (Edition I) by edited by Charles J. Pouchert
Call Number: QD96 I5 P66 1985

Image Credit: National Institutes of Health, Menthol Proton Spectrum.jpg from "Proton nmr" in Wikipedia.

The Aldrich Library of NMR Spectra (Edition II) by editied by Charles J. Pouchert
Call Number: QD96 N8 P68 1983

Practice Problems

Want to practice your skills at interpreting NMR and IR spectra to identify chemical structures? This web site provides problems of varying degrees of difficulty along with tips on interpretation.

WebSpectra
This web site is maintained by the Department of Chemistry and Biochemistry at UCLA.

Web Sources of Spectra

SDBS, Spectral Database for Organic Compounds
Search for a compound to see its spectra, or search for peaks in a spectrum to see what might match. Available spectra may include mass spectrum, 13C and 1H NMR, IR, Raman, and ESR. This free web site is maintained by the National Institute of Advanced Industrial Science and Technology (AIST) in Japan.
NIST Chemistry WebBook
Mass spectra, IR, and UV/Vis spectra may be included in the record for a chemical substance on this free web site maintained by the U.S. National Institute of Standards and Technology.
Millipore-Sigma
IR, Raman, or NMR spectra are linked to the records of some, but not all, chemical substances listed in this catalog. Search for a substance. Select the product number for a specific item, and view the full record. Check for spectra under the "More Documents" link.
ChemSpider
ChemSpider records for chemical substances often include links to spectral data submitted by users. The ChemSpider database is owned by the Royal Society of Chemistry.

Interpreting Spectra

Structure Determination of Organic Compounds - Tables of Spectral Data (4th ed.) by Erno Pretsch, Philippe Buehlmann, Martin Badertscher
Call Number: QC462.85 T32 2009
This book is also available online through SpringerLink.
Spectrometric Identification of Organic Compounds (8th ed.) by Robert M. Silverstein; Francis X. Webster; David J. Kiemle
Call Number: QD272 S6 S55 2015
Organic Structural Spectroscopy by Joseph B. Lambert, Scott Gronert, Herbert F. Shurvell, and David A. Lightner
Call Number: QD272 S6 O74 2011
Organic Structure Analysis (2nd ed.) by Phillip Crews, Jaime Rodriguez, Marcel Jaspars
Call Number: QD272 S6 C74 2010

Databases

SciFinder-n
Chemical substance records may include links to NMR, IR, Raman and mass spectra. They may also include literature references to other types and sources of spectral data.

Each SciFinder-n user must register for a personal account before searching. It’s advisable to check the instructions before registering and choosing a username and password. You must use a computer connected to the Pitt network and enter your Pitt email address when registering.
Reaxys
Chemical substance records may include literature references to NMR, IR, UV/Vis, Raman, mass spectrum, and other types of spectral data. The spectra images are not included, but experimental conditions often are, making identification of relevant references easier.

Did you know . . .

. . . that ChemDraw can predict proton and 13C NMR spectra for a chemical structure you draw with the program?

Access ChemDraw in the campus computing labs below, or acquire your own copy from the Pitt Software Download Service.

Campus Computing Labs
Check the locations and availability of the Campus Computing Labs maintained by Computing Services and Systems Development (CSSD).
Campus Software
Check what software is available in the Campus Computing Labs and what you can acquire for your own personal use.

University of Pittsburgh Library System

Course & Subject Guides

Advanced Inorganic Synthesis Laboratory - Pittsburgh Campus: Spectral Data