American Chemical Society
Teaching Chemical Information:
Tips and Techniques
— August 1998 —
Spectra
- Steps to Identifying Compounds from Spectra
- Major Spectra Sources
- Tutorials
- Spectral Resources Available on the Internet
Steps to Identifying Compounds from Spectra
Major Spectra Sources
Tutorials
Introduction to spectroscopy [computer file] : IR, NMR, CMR, mass spec / author,
Fred W. Clough. Version 2.0. Campton, NH : Trinity Software, c1994. 2 computer disks : col. ; 3 1/2
in. + 1 user's manual (22 p. : ill. ; 22 cm.)
NOTES: System requirements: Macintosh computer; 4MB of RAM; System 6.x or 7.x; 5MB free hard disk
space; HyperCard 2.x or HyperCard Player 2.x; color monitor highly recommended. Audience: Students
in undergraduate level organic chemistry or advanced undergraduate spectroscopy classes. Summary:
Programs present principles and strategies to interpret various spectra using reviews, tutorials
and quizzes. Language: English, Year: 1994. ISBN 0-927365-47-2 (manual)
IR Mentor Pro
http://www.bio-rad.com/68141.html
IR Mentor Pro is designed to improve interpretational skills and assist with the everyday
interpretation of infrared spectra. IR Mentor Pro contains over 500 Frequencies and over 200
Functional Groups. IR Mentor CD Power Pack includes IR Mentor Pro with Media Link electronic
CD-ROM version of “Infrared Characteristic Group Frequencies” — second edition
by George Socrates. Produced by Bio-Rad Laboratories, A Division of Sadtler Research Laboratories.
http://www.bio-rad.com/
Spectral Resources Available on the Internet
ACD Interactive Lab
http://www.acdlabs.com/
Predicts HNMR and CNMR spectra for compounds (only non-charged, non-organometallic structures with
up to 255 heavy atoms can be processed).
JICST Factual Databases
http://www-fact.tokyo.jst-c.go.jp/
Includes Crystal Structure, Mass Spectral, and Thermophysical and thermochemical databases. Also
includes Crystal Structure search by WAIS.
NIST WebBook
http://webbook.nist.gov/
Contains IR spectra for over 5000 compounds and mass spectra for over 8000 compounds.