SpecComp Resources.doc Page 1 of 2 Last modified 8/26/08 3 :54 PM
CHM 334 Computer Resources for Organic Spectroscopy
This is a list of a few of the many computer resources that help organic chemists search for and
manage data on computers. Most of what is here is free and available to students in CHM 334.
Spectra Databases and Search Sites:
SDBS The National Institute of Advanced Industrual Science and Technology (Japan). A large
database of IR, MS and NMR spectra searchable by name, formula or spectral peak
http://riodb01.ibase.aist.go.jp/sdbs/cgi-bin/direct_frame_top.cgi
Colby College Organic Compounds Database A database of compound property and spectral
information that is searchable by many physical properties: mp, bp, refractive index, Mass Spec or
functional groups (from IR data)
www.colby.edu/chemistry/cmp/cmp.html
SigmaAldrich.com The largest supplier of chemicals. Many chemicals available in the online catalog
also have physical data as well as NMR and often IR spectra available in the listing.
www.sigmaaldrich.com/catalog/search/AdvancedSearchPage
NIST WebBook The National Institute of Standards and Technology has a database of thousands
of organic compounds including IR, UV/Vis, Mass Spec. You can search by name, formula or
molecular weight. http://webbook.nist.gov/chemistry/
ChemExper Chemical Directory Search by name, get IR spectra: www.chemexper.com
Spectroscopy Tutorials and Problem Sets:
CU Boulder Spec Problems: orgchem.colorado.edu/hndbksupport/spect.html
Organic Structure Elucidation Workbook spec problems from Notre Dame U. chemistry
www.nd.edu/~smithgrp/structure (sorry, no answers)
WebSpectra Good practice spec. problems. www.chem.ucla.edu/~webspectra/
Organic Chemistry OnLine Tutorial and good practice problems:
www.chem.uic.edu/web1/OCOL-II/WIN/SPEC.HTM
Spectral Animations Molecules and IR spectra. Click on an absorption band and see the
corresponding vibrational mode in the molecule (Windows only)
www.chem.umass.edu/~nermmw/Spectra/irspectra/index.htm
IR Tutor Great IR tutorial showing detailed IR assignments with animated vibrational modes. The
CD is distributed with the Solomons Organic Chemistry textbook (from CHM 227-8). Also installed in
the CHM334 directory on the Chem Library computers. Run it and explore.
Spectroscopic Tools NMR, IR, MS tutorial and peak look-up site
www.chem.uni-potsdam.de/tools/index.html
Pavia et al. Textbook website:
www.brookscole.com/chemistry_d/templates/student_resources/0030340632_gilbert/links.html
