TitraSim - Overview

TitraSim is a Win32 program for computing pH-values and acid-base titration curves for systems where an arbitrary number of acids and/or bases may be involved in both sample and titrator. The program comes with archives containing the most common acids/bases and their pK-values. These archives can be extended by adding new species or data referring to other solvent systems or to non-standard temperatures. Simulating the theoretical titration curves for a mixture of such species is therefore a matter of a few mouse clicks. Real experimental titration curves (stored as volume/pH-value couples in ASCII-files) can be imported into TitraSim and compared with simulated ones. The determination of analytical species concentrations and/or pK-values can be accomplished in this way either by "trial and error" (TitraSim - Standard) or by making use of the non-linear fitting procedure implemented into TitraSim - Professional. 

TitraSim - Standard

• An arbitrary number of acids/bases can be added to both
     sample and titrator.
• The pH-values of sample and titrator are displayed and
     updated immediately after adding or removing new species.
• Two options of activity correction: 1. constant activity
     coefficient (effected, for instance, by an excess of an
     indifferent salt in sample and titrator ); 2. automatic activity
     correction on the basis of the extended Debye-Hückel
     equation.
• Auto-zoom function for optimizing the display of the
     simulated curves
• Options for customizing colors and style of the screen
     display. Export of the screen display in enhanced
     Windows meta file format.
• Export of simulated titration curves into ASCII-files. Different
      formatting options to make the exported data usable for
     third-party presentation software.
• Import of experimental (or re-import of simulated) titration
     curves. In this way (and by using the Copy/Paste command)
     any number of titration curves can be simultaneously
     displayed on the screen for studying the effect of parameter
     variations on experimental or simulated curves.
• The software includes an archive containing the colors and
     transition intervals of the most common pH-indicators. When
     selecting a particular indicator from a list, the transition
     interval of the indicator is displayed together with the
     titration curve and the volume difference effected in the
     worst caseby the transition interval  is plotted.
• Option for computing the pH-value referring to a particular
     volume of added titrator and, vice versa, the titrator volume
     required for obtaining a particular pH-value in the sample.
• TitraSim comes with an archive containing the acid/base
     equilibrium constants of a large number of common
     acids/bases. Thus, for standard purposes the definition of
     sample and titrator can be done very quickly by selecting
     species from this list and specifying their analytical
     concentrations.
• A copy of the standard archive can be used as a template for
     generating user-defined archives by modifying entries, 
     removing superfluous ones or adding/defining new species.
     In this way, it is possible, to simulate acid-base titrations for
     any solvent-system and for any temperature for which
     equilibrium constants can be provided by the user.
• Acid/base constants of unknown systems can be
    evaluated in the standard version of TitraSim by
    comparing simulated curves with experimental ones using
    a "trial and error" strategy.
  

TitraSim - Professional

• Same features as reported above for TitraSim-Standard.
     Additionally, simulated curve can be fitted to match an
     experimental curve with the smallest possible standard
     deviation using a non-linear regression strategy.

Limitations of the "Trial installation"

The not activated program runs in trial mode for up to 14 days. As long as the program has not been activated the following restrictions apply:

• The screen display cannot be saved or printed.

• Simulated curves cannot be exported as ASCII-files.
• An info box is displayed when starting the program.
  
  After purchasing a license the trial installation will be automatically activated via Internet.