Официальная страница программы Hyperquad2013 — http://www.hyperquad.co.uk/HQ2013.htm
Hyperquad2013. Equilibrium Constants from Potentiometric Data
© 2013 Protonic Software
Hyperquad2013 is a Windows™ application that can that can be used to derive equilibrium constants from experimental data. The data are usually obtained by means of potentiometric titration. Hyperquad2013 is the latest in a long series of developments. The original basis for the stability constant refinement of an earlier version has been published: P. Gans, A. Sabatini and A. Vacca, Talanta, (1996), 43, 1739-1753. PDF (requires Acrobat reader). The 2013 version has many improvements and uses a revised algorithm, making it more powerful and reliable than ever before. For references to published papers see applications.
- Creating a new project. Experimental data are imported from a file. Supported file formats presently include those produced by Titrino, Titrando, Tiamo, Vesuv, SchottTR600, Timtalk,Mettler-Toledo, Titramaster, Vernier and Pasat software. Further modula may be added as and when they are needed
- Editing the chemical model. There are no restrictions on the complexity of the model.
- Interactive fitting of the data. The data are presented graphically and the model is adjusted manually to obtain an approximate fit of the data. (Illustrated above).
- Refinement of the stability constants. The refinement process is "live", that is, the data in memory are updated at each refinement cycle. This is a major improvement on previous versions which required the data to be saved in a file before refinement.
- Viewing and reporting results. Results, tables and plots can be copied to the clipboard for pasting into documents.
- Integration with the program HySS. One data file can be used for both Hyperquad2008 and HySS.
The package includes 6 sets of sample data, each one illustrating a different type of calculation. The files are located in the folder \SAMPLES inside the folder where Hyperquad was installed.
Reagents Data type Comments Sartrigly 2 pH electrode Protonation of a dibasic acid Ni gly 3 pH electrode Formation of metal-ligand complexes Ni tpt 3 emf electrode Formation of metal-ligand complexes Ni Hs Pro 4 pH electrode Formation of ternary complexes Fe-Tiron-EDTA 4 pH electrode Competition method Batch data 3 emf electrode
An example of each of the supported data import file types is also included in the \SAMPLES folder.
The Help file has detailed descriptions of all the program's functions. Context-sensitive help is provided.
Hyperquad2013 designed to run on a PC under the Windows95/98/NT/2000/XP/Vista/7/8 operating systems. There are no specific system requirements.
For further details and information on how to obtain the program please contact email@example.com.
What's new in Hyperquad2013 (compared with Hyperquad2008)
- The main development is a modification of the refinement procedure. Instead of refining b values, log b values are now refined (see development). A consequence of this change is that it is no longer possible for a stability constant to take a negative value. Instead, log b values can become negative and/or the standard deviation can become very large. New refinement failure messages.
- Initial titration cell contents may be mmoles or concentration / mol dm-3. The choice of unit is on the main menu
- Manual fitting.
- When there is more than one titration curve in the data set, each curve is shown in its own box, correctly annotated on the x-axis.
pH added to the x-axis options.
- Equivalents added to the x-axis options
- New procedures
- Burette calibration Adjustment of observed titre values for burette calibration error
- End-point detection
- Pre-calculation checks. Data are checked for default values before any calculation.
- Electrical charges on the reagents may be specified. Charges on the complexes are shown automatically when reagent charges are specified
- Colour-coding of reagents.
- The display has been simplified. Items which are not used frequently are now on the main menu .
- Model data. New buttons to re-order stability constants and/or reagents.
- Data import. Simplified import routine. Default values of zero will be trapped by the pre-calculation check