Program PKAS: a novel algorithm for the computation of successive protonation constants

1982 ◽  
Vol 60 (2) ◽  
pp. 168-173 ◽  
Author(s):  
Ramunas J. Motekaitis ◽  
Arthur E. Martell
Keyword(s):  
Numerical Analysis ◽  
Computer Program ◽  
Simultaneous Determination ◽  
Protonation Constants ◽  
Multidentate Ligands ◽  
Equilibrium Data ◽  
Unique Approach ◽  
Novel Algorithm

A new algorithm for the simultaneous determination of any number of protonation constants from potentiometric equilibrium data is described. This algorithm is characterized by a unique approach to the internal refinement of the constants and by the analytical nature of the numerical analysis whereby minimization is sought and achieved on the residuals between calculated and observed pH. The FORTRAN IV computer program PKAS utilizing this generalized algorithm has been written and developed and tested on 30 multidentate ligands. The details of the algorithm and the program are described and samples of its recorded usage are provided, indicating its versatility in application.

A general computer program for the extended plate overlap algorithm

1978 ◽  
Vol 48 ◽  
pp. 287-293 ◽  
Author(s):  
Chr. de Vegt ◽  
E. Ebner ◽  
K. von der Heide
Keyword(s):  
Computer Program ◽  
Simultaneous Determination ◽  
General Computer Program ◽  
General Computer

In contrast to the adjustment of single plates a block adjustment is a simultaneous determination of all unknowns associated with many overlapping plates (star positions and plate constants etc. ) by one large adjustment. This plate overlap technique was introduced by Eichhorn and reviewed by Googe et. al. The author now has developed a set of computer programmes which allows the adjustment of any set of contemporaneous overlapping plates. There is in principle no limit for the number of plates, the number of stars, the number of individual plate constants for each plate, and for the overlapping factor.

Bio-PIXE AT THE TAKIZAWA FACILITY (Bio-PIXE WITH A BABY CYCLOTRON)

1992 ◽  
Vol 02 (03) ◽  
pp. 325-330 ◽  
Author(s):  
K. SERA ◽  
T. YANAGISAWA ◽  
H. TSUNODA ◽  
S. FUTATSUGAWA ◽  
S. HATAKEYAMA ◽  
...  
Keyword(s):  
Data Analysis ◽  
Computer Program ◽  
Simultaneous Determination ◽  
Spectrum Analysis ◽  
The Other ◽  
Personal Computers ◽  
Measuring System ◽  
X Ray ◽  
Spectral Fitting

For the developement of bio-PIXE, two problems remain to be solved; one in accelerator availability and the other in data analysis. To improve the former, a method of applying baby cyclotrons to PIXE has been developed. To solve the latter, the computer program SAPIX for x-ray spectrum analysis ,which runs on ordinary personal computers and is fairly easy to operate has been developed. Examples of spectral fitting by the SAPIX and a description of the program are given. Further, the two-detector measuring system which we have employed for the simultaneous determination of all elements is reported.

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