CALCULATION OF EQUILIBRIUM-CONSTANTS FROM MULTIWAVELENGTH SPECTROSCOPIC DATA .2. SPECFIT - 2 USER-FRIENDLY PROGRAMS IN BASIC AND STANDARD FORTRAN-77
CALCULATION OF EQUILIBRIUM-CONSTANTS FROM MULTIWAVELENGTH SPECTROSCOPIC DATA .2. SPECFIT - 2 USER-FRIENDLY PROGRAMS IN BASIC AND STANDARD FORTRAN-77
复制标题
DOI：
10.1016/0039-9140(85)80077-1
复制
发表时间：
1985-01-01
期刊：
影响因子：
6.1
通讯作者：
ZUBERBUHLER, AD
中科院分区：
文献类型：
--
作者：
GAMPP, H;MAEDER, M;ZUBERBUHLER, AD
本文介绍了一个用HPBASIC或FORTRAN 77语言编写的由光谱数据计算稳定常数的新程序（SPECFIT）。稳定常数已成功地计算出多波长分光光度和EPR数据，但该程序可以同样很好地应用于其他光谱测量的数值处理。SPECFIT中包括的用于改善收敛性、增加数值可靠性和最小化存储器以及计算时间要求的特殊特征包括（i）消除线性参数（即，摩尔吸光系数），（ii）使用分析而不是数值导数和（iii）因子分析。从光谱数据的稳定常数的计算是那么简单，从电位滴定曲线，并给出类似的重现性的结果。然而，光谱方法已被证明是上级的化学模型之间的歧视。
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.