CINF Workshops > Teaching Chemical Information (March 1996)

Teaching Chemical Information:
Tips and Techniques

— March 1996 —

Spectra

Steps to Identifying Compounds from Spectra
Major Spectra Sources
Tutorials
Spectral Resources Available on the Internet

Steps to Identifying Compounds from Spectra

http://library.stanford.edu/depts/swain/hosted/cinf/workshop96mar/specstep.html

Major Spectra Sources

http://library.stanford.edu/depts/swain/hosted/cinf/workshop96mar/majrspec.html

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.