Microcomputer application of non-linear regression analysis to metal-ligand equilibria.

摘要: Abstract A non-linear least-squares regression program is described which suitable for PC-compatible microcomputers. The written in GWBASIC, but compiled to run with the Intel 8087 fast numeric processor. Subroutines simulate functions are separately from main program. Parameters optimized by a Gauss-Newton-Marquardt algorithm can be provided either analytically or numerically calculated partial derivatives. Multi-component potentiometric titrations simulated and parameters using analytical Spectrophotometric also simulated, absorptivities linear while stability constants non-linearly numerical Provision made “global analysis” of parameters. experimental points displayed on screen, along “best” fit speciation. demonstrated here determination p K values hydroxypyridinone ligand its complexes Fe(III).