坐标变换单纯形优化法确定多元配合物组成

SIMPLEX OPTIMIZATION OF COORDINATE ALTERNATION FOR DETERMINATION OF THE COMPOSITION OF POLYBASIC COMPLEX

通过坐标变换，将多元相图上有约束条件的单纯形优化问题变为无约束条件的单纯形优化问题，用ＭＳＭ法编制多元配合物组成测定通用程序，以吸光度为目标函数，通过计算机动态调优确定多元配合物组成。以Ｃｕ（Ⅱ）－Ｐｈｅｎ－ＣＡＳ三元配合物为例，通过不同的起点，不同的路径进行坐标变换的单纯形优化所得结果一致。本方法简便、准确、具有特色。

Through coordinate alternative, simplex optimization of binding condition can be turned into that of unbinding condition on the polybasic phase diagram. A general computer program of MSM method has been developed to dynamically optimize the composition of polybasic complex, of which the absorbance(A) is taken as an objective function. For a trenary complex Cu(Ⅱ)-Phen-CAS as an example,simplex optimization shows the same result in two cases of coordinate alternation with different start points and by different ways. It is showed that the used method is simple and accurate.