INFORMATION ENTROPY METHODS AND EXPERIMENTAL DESIGN

这个子项目是许多利用资源的研究子项目之一 由NIH/NCRR资助的中心拨款提供。子项目的主要支持 而子项目的主要调查员可能是由其他来源提供的， 包括其它NIH来源。 列出的子项目总成本可能 代表子项目使用的中心基础设施的估计数量， 而不是由NCRR赠款提供给子项目或子项目工作人员的直接资金。 一般来说，不同的EPR实验对不同的模型参数敏感。 因此，它是非常有用的，有一个工具，可以评估模型或参数的灵敏度，以优化实验条件下，数据应该被收集。 这个子项目的目的是确定信息熵是否可以告知这个过程。 随着模型参数的变化，具有高信息熵的光谱区域显示出光谱振幅的最大变化。 因此，人们可以客观地量化模型对现有实验条件的敏感性。 这是一种一般方法，原则上可以与任何光谱模拟软件一起使用，以构建作为光谱位置的函数的信息熵。 因此，这些技术可用于确定要执行的关键实验，以便在竞争模型中做出决定。 ACERT的计算资源被用来开发光谱处理软件，将提供给社区。 目前，该软件可用于任何频率的标准氮氧化物实验。 目前正在进行的工作，以增加的范围内的模型，可以研究与此计算工具，包括缓慢松弛的局部结构（SRLS）模型。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. In general, different EPR experiments are sensitive to different model parameters. Thus, it is extremely useful to have a tool that can assess model or parameter sensitivity in order to optimize the experimental conditions under which data should be collected. The purpose of this subproject is to determine whether information entropy can inform this process. Regions of the spectrum that have high information entropy show the greatest variation in spectral amplitude as model parameters are varied. One may therefore quantify the sensitivity of a model to the available experimental conditions in an objective way. This is a general method that can in principle be used with any spectral simulation software to construct the information entropy as a function of spectral position. These techniques may thus be used to identify the key experiments to perform in order to decide among competing models. ACERT computational resources were used to develop spectral processing software that will be made available to the community. Currently, the software can be used for standard nitroxide experiments at any frequency. Work is underway to increase the range of models that may be studied with this computational tool, including the slowly-relaxing local structure (SRLS) model.