WinEQNMR2 - DETAILS

2nd February 2009    Distribution of WinEQNMR2

WinEQNMR2 is a general program for the determination of equilibrium constants from NMR chemical shift data.
It can deal with a wide variety of systems including proton equilibria, metal ion hydrolysis and stability constants of metal complexes.


The original DOS version was replaced by a Windows version, WinEQNMR and this has now been replaced by WinEQNMR2.

The original file format has been maintained so that users can use their old data file.

All operation follow standard Windows protocols (e.g. file selection etc).

The WinEQNMR2 package consists of four modules:
WinEQNMR2 - this is the program that carried our the calculations and the other three modules are also called from here.
FitPlot2 - this produced a plot of experimental and calculated data together with a residuals plot.
ConcPlot2 - this produces a plot of species distribution as the titration proceeds.
PrepareFile2 - this is a training program to assist new users in understanding the calculations and setting up input files.

FitPlot, ConcPlot and PrepareFile have been completely recoded while some changes have been made to the main WinEQNMR2 window.
Due to the inability of the toolbox used to write directly to the screen as refinement proceeds (as in WinEQNMR), the refinement summary is now written to a file called REFINEMENT.TXT which is opened once the refinement is complete. This slows down the refinement somewhat and progress bars have been added to reassure users that the calculations are actually taking place.

Refinement is a two-stage process. In the first step the starting values are refined using a damped refinement procedure - this greatly reduces the possibility of crashes arising from poor starting values. The second stage of the refinement is as before.

Graphical output of both the experimental and calculated fits together with species distribution is provided in the form of:

WinEQNMR2 uses the well-known text editor PFE. This can be used to either edit input files, or view output files. The 32-bit version, Pfe32.exe is supplied.

WinEQNMR2 uses an editable file (wineqnmr.par) to maintain a record of the previous folders and files used.
The details of the input and output files are shown in the status bar of the main WinEQNMR2 window.

Hopefully, the next version of the program will include a dynamic data entry window.

Obtaining WinEQNMR2

The zip file containing all the WinEQNMR2 files can be downloaded at:  Download_WinEQNMR2

In order to extract the files email    michael.j.hynes@nuigalway.ie  to obtain the necessary password.

To install:    (1) Copy WinEQNMR2.zip to a temporary folder.
                   (2) Extract the files.
                    (3) Click on the Install.bat   and the necessary folders will be created and the files copied.
NB: User data files and output files can be located in any folder.
Details of the most recently used files are stored in wineqnmr.par

 

Reference
Hynes, M.J., EQNMR: A computer program for the calculation of stability constants from nuclear magnetic resonance chemical shift data, J. Chem. Soc., Dalton Trans., (1993) 311-312.

The original reference must be quoted in every publication in which WinEQNMR2 is used.
Please do not just refer to a previous publication.

Michael J. Hynes, Department of Chemistry, National University of Ireland, Galway, Ireland.


phone + 353 91 524411 Ext. 2488 (leave message if unattended)     fax + 353 91 525700

Michael J. Hynes