Hyperquad2006

Equilibrium Constants from Spectrophotometric and/or Potentiometric Data

Hyperquad2006 has been superceded by Hyperquad2008 in regard to the treatment of just potentiometric data.

Hyperquad2006 can be used to derive stability constants from spectrophotometric batch or titration data. It can also handle both potentiometric and spectrophotometric data obtained on the same solutions, but in this respect HypSpec is the program to use. Hyperquad2006 is a Windows™ application. The basis for the stability constant refinement has been published: P. Gans, A. Sabatini and A. Vacca, Talanta, (1996), 43, 1739-1753. (requires Acrobat reader).

Data pre-processing functions

• Import experimental data. Accepted file formats presently include those produced by Titrino, Titrando, Tiamo, Vesuv, SchottTR600 and Timtalk software.
• Create and edit the chemical model (no restrictions on complexity)
• Edit the experimental data
• Fit the experimental data interactively by adjusting the model. The observed and calculated data are shown graphically, together with the calculated species distribution. Also used to view results.
• Export plots to the clipboard as Windows MetaFiles for use in reports and publications.
• Import spectral titration curves (absorbance or luminescence measurements)
• Import known spectra.
• Perform factor analysis on spectral data.
• Estimate absorbance errors.
• Model selector available

Stability constant refinement

• The stability constant refinement is performed by means of a compiled FORTRAN program. The program takes its data from files and outputs its results to a file. Once the calculation is finished the results appear in the output viewer.

Analysis of results

• The output viewer allows the results of a stability constant refinement to be viewed section by section.
• The output file includes a table of all calculated concentrations which can be exported to a spreadsheet program
• Stepwise constants can be calculated and the chemical model can be updated.
• With spectroscopic data the results include molar absorbance values for all species at all wavelengths.

Ancillary material

The package includes 16 sets of sample data, each one illustrating a different type of calculation such as ligand protonation (both by potentiometry and by spectrophotometry), metal complex formation (likewise), ternary complex formation, competition method, oxygen complexes, systems including redox reactions etc. There is also a detailed Help file which has descriptions of all the program's functions.

System requirements

Hyperquad2006 designed to run on a PC under the Windows95/98/NT/2000/XP/Vista operating systems. There are no specific system requirements, but a screen resolution greater than 800*600 pixels is desirable in order to permit interactive preliminary data fitting.

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