Windows version of COMICS

Computer calculation of equilibrium COncentrations in mixtures of Metal Ions and Complexing Species.
The FORTRAN version of COMICS was originally published in 1967
by D.D. Perrin and I.G. Sayce in Talanta, 1967, 14, 833.
Other programmes that calculate equilibrium concentrations include:

COMPLOT-A.C. Baxter and D.R. Williams, J.Chem.Soc.,Dalton Trans., 1974,1117.
ECCLES-P.M. May, P.W. Linder and D.R. Williams, J.Chem.Soc., Dalton Trans.,1977, 588 and 1978, 1433.
HALTAFALL- N.Ingri, W. Katotowicz, L.G. Sillen and B. Warnqvist, Talanta, 1967, 14, 1261.
MINIQUAD/LETAGROP- A. Sabatini, A. Vacca and P. Gans, Talanta, 1974,21,53.
SCOGS- I.G. Sayce, Talanta, 1968,15,1397.
GSCOGS- A.D. jones and D.R. Williams, J.Chem.Soc(A), 1970,3138
SPE see A.E. Martell Inorg.Chim.Acta, 1985, 103, 73-82.
EQUIL-MicroMath Scientific Software, Salt lake City, Utah, 84121
SC-Database uses the IUPAC database, from Academic Software.

In the present version, I have increased the number of species that can be included in the calculations to 19 metal ions, 15 ligands and 230 species overall.
I have left 2 data files on the server so you can work out the necessary format to be able to create your own.
Not much change from the original, but now in free format rather than the Fortran type I2 F10.3 etc.
Use shift-click or set your viewer to download to disk.

Further information is available on the page describing the laboratory experiment on the interaction of metal ions with the pyrophosphate ion.

Use this link to download COMICS, size= 38400.
Version 1.1a. Last updated 28/2/1995. The previous version is still available here, size= 38656.

Operation

There are 4 items on the menu bar:
File
Conditions
Begin
Help
having set up your data file in your favourite editor with all the necessary equilibrium constants, select FILE OPEN, then set the CONDITIONS e.g. pH range and concentrations, then select BEGIN.
Note that the default arrangement is for screen output ONLY. To be able to save the output you need to specify the output file name FILE Save Data In.. BEFORE you begin the calculation but after having set your conditions.

This seems a bit obscure on looking back a year later, but until I find time to modify and recompile sorry thats how it works!

A program to calculate the free metal ion concentration in the presence of up to 6 chelating groups has been posted at Stanford by Chris Patton. The downloadable file of MaxChelator includes both DOS and Windows versions.

Return to Chemistry, UWI-Mona, Home Page

Created and maintained by Dr. Robert J. Lancashire,
The Department of Chemistry, University of the West Indies,
Mona Campus, Kingston 7, Jamaica.

Created Feb 1996. Last modified 30th January 2000.
URL http://wwwchem.uwimona.edu.jm:1104/software/wcomics.html