Calculation of equilibrium constants from multiwavelength spectroscopic data—II32, 95
| Autor: | Charles J. Meyer, Marcel Maeder, Andreas D. Zuberbühler, Harald Gampp |
|---|---|
| Rok vydání: | 1985 |
| Předmět: |
medicine.diagnostic_test
Computer program Chemistry Fortran Potentiometric titration Analytical chemistry Stability (probability) Analytical Chemistry Spectrophotometry Convergence (routing) medicine Applied mathematics Chemical equilibrium computer Equilibrium constant computer.programming_language |
| Zdroj: | Talanta. 32:257-264 |
| ISSN: | 0039-9140 |
| DOI: | 10.1016/0039-9140(85)80077-1 |
| Popis: | A new program (SPECFIT), written in HP BASIC or FORTRAN 77, for the calculation of stability constants from spectroscopic data, is presented. Stability constants have been successfully calculated from multiwavelength spectrophotometric and EPR data, but the program can be equally well applied to the numerical treatment of other spectroscopic measurements. The special features included in SPECFIT to improve convergence, increase numerical reliability, and minimize memory as well as computing time requirements, include (i) elimination of the linear parameters (i.e., molar absorptivities), (ii) the use of analytical instead of numerical derivatives and (iii) factor analysis. Calculation of stability constants from spectroscopic data is then as straightforward as from potentiometric titration curves and gives results of analogous reproducibility. The spectroscopic method has proved, however, to be superior in discrimination between chemical models. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|