Shift Prediction Substituent Constant Approach for Proton Chemical Shifts.
JMM: 1st Order Multiplet Maker for spin-spin splitting multiplets (or, JMM: alternate version without frames or J estimation)
JD: Spin-Spin Splitting Simulation for up to five spins.
Exchange(Netscape) Exchange Lineshape Simulation for 2 site exchange. Exchange(IE) is also available for Internet Explorer.
finds the possible formulas that match a given molar mass.
Then the M+1 and M+2 ratios and the exact masses of each of the possible
fragments is calculated.
Formula Finder finds the possible formulas that match a given molar mass and several fragments. Then the M+1 and M+2 ratios and the exact masses of each of the possible fragments is calculated.
Molar Mass Finder guesses possible molecular ion masses if your spectrum might not have a molecular ion peak. If you have the tabulated peak list as a text file from an HP ChemStation on a disk, you can download the peak list into the MolarMass applet. Currently, this applet does not work with Netscape on a Windows system. Other combinations are OK.
Isotope Cluster calculates the isotope pattern for a given molecular formula. It includes 3rd and 4th period representative and transition metal elements.
Tripeptide Mass Finder searchs for di- or tripeptide ions that match a given mass.
Peptide Mass Finder calculates the masses of ions for a given peptide sequence. You can also plot the isotope cluster for the ion. This applet allows for stable isotope substitution for an amino acid with variable composition for the normal and substituted form.
IR Helper is a step-by-step tutorial on the interpretation of Infra-Red
spectra. IR Helper is available in two versions:
IR Helper, Internet Explorer version
IR Helper, Netscape 4.03 version
Here is an
energy conversion application that you will find helpful, especially
for converting Hartrees and eV to kJ/mol and Boltzman population ratios.
Distance geometry is a useful computational technique for building
molecular structures when a few distance constraints are known, for example
from NMR nOe measurements. Distance geometry is also a powerful way to
convert atom connection tables to 3-dimensional form.
is a Web application that does distance geometry calculations for small
molecules. This Web page can also be used to set-up complete input files
for MOPAC and Gaussian94/98.
You can also use
distance geometry to build and molecular mechanics minimize a
and MM2. These Web pages now also support Netscape 4.07
as well as Internet Explorer.
The HPLC Simulator uses a purely equilibrium
model for chromatography to simulate the separation of two compounds.
Equilibrium Constants and Partition coefficients can be set up for all
complexes that form including dimers. The mobile
phase can have an additive, M, that might be a cyclodextrin, an
ion pairing reagent, etc. Detection can be direct or indirect, using the
time to run. A 100 plate column requires 20 sec. on a very fast PC. This
script is new and under development, so expect changes. This script
runs using Netscape and Internet Explorer on Macs and PCs.
Comments and suggestions will be very helpful (11/26/99).
NMR Home Page at the University of Potsdam has on-line applications for NMR Spectral Interpretation and Mass Spec interpretation, including:
The National Institutes of
Standards and Technology Chemical Web Book includes thermochemical
and gas phase IR and mass spectral data.
Introduction to Mass Spectrometry (MS)
IR Wizard Interactive IR Correlation Chart
MS Wizard Interactive MS Fragment Chart
Molecular Mechanics and Graphics
Home page is a source for RasMol/RasMac applications and information.
The Klotho Biochemical Compounds
Declarative Database includes 3D-Chime structures of over 400 biochemical
The National Institutes of Health Drug Structure Data Bank has 3D-structures for important pharmaceuticals.
The Protein Data Bank at Brookhaven National Labs is a repository of X-ray and NMR 3D-structures of proteins and nucleic acids.
ChemInfo at the Univ. of
Indiana will help you find and learn how to use chemistry information
resources on the Internet and elsewhere.
For more information or corrections contact Tom Shattuck at twshattu@Colby.edu.
Last modified: 1/28/2000