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首页> 外文期刊>Crystallography reports >Structure Analysis by Reduced Data. III. Method of Interexperimental Minimization
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Structure Analysis by Reduced Data. III. Method of Interexperimental Minimization

机译：通过精简数据进行结构分析。三，跨实验最小化方法

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摘要

Being logically justified, a new algorithm of the interexperimental minimization (IEM) has been formally described. The IEM method is the generalization of the optimization method to the case of several independent measurements and is characterized by the following basic features: (1) the structural model refined is divided into the basic model and the model-perturbation; (2) the goal function of the method has four terms, of which the first two correspond to independent measurements, the third one, to averaged measurements, and the fourth one, to the normalized interexperimental difference; (3) in the IEM refinement, the weighting scheme adequately reflecting the accuracy of the experimental data is automatically formed; (4) the interexperimental minimization method includes the algorithm for reducing interparametric correlations; (5) the basic criterion of the IEM method is the statistical test of reproducibility of the results; (6) the IEM method uses the quantum-mechanical and molecular-dynamics calculations to normalize the experimental data; and (7) the physical reliability of the results obtained upon the refinement by the IEM method also depends on the coupling relations imposed onto the structural and functional parameters.
机译：从逻辑上讲，实验间最小化（IEM）的新算法已被正式描述。 IEM方法是对几种独立测量情况下优化方法的推广，其特点是具有以下基本特征：（1）将精炼的结构模型分为基本模型和模型摄动; （2）该方法的目标函数有四个项，其中前两个项对应于独立的度量，第三个项对应于平均度量，第四个项对应于标准化的实验间差异; （3）在IEM细化中，自动形成充分反映实验数据准确性的加权方案; （4）实验间最小化方法包括减少参数间相关性的算法; （5）IEM方法的基本标准是结果可重复性的统计检验; （6）IEM方法使用量子力学和分子动力学计算对实验数据进行归一化; （7）通过IEM方法改进后获得的结果的物理可靠性还取决于施加到结构和功能参数上的耦合关系。

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