WORKSHOP ON ANALYSIS OF ESR DATA FOR MOTIONAL DYNAMICS

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 我们于2007年11月16-18日在纽约州伊萨卡市的康奈尔大学举办了一个实践工作坊，主题是“运动动力学的ESR数据分析”。这次ESR/EPR数据分析软件研讨会为想要探索先进的ESR/EPR波谱方法为研究生物和其他系统提供哪些优势的参与者提供了当代实用计算技术和实践经验的横截面。主题包括介绍光谱分析的基本理论、软件开发战略概述、输入数据准备和软件执行。编写该软件的特邀讲师指导与会者实践他们的软件，促进对当前软件需求的讨论。典型的与会者包括那些对学习当代ESR/EPR技术在生物或其他系统中的实际应用感兴趣的人，这些系统需要在数据分析中广泛使用频谱模拟。讲座内容包括：美国科学与技术研究院的非线性最小二乘拟合法与Site Exchange软件包；松弛理论方程自动符号处理的模式匹配算法；电子自旋共振和随机Liouville方程的运动动力学；分子动力学模拟能否辅助解释电子自旋共振光谱；2D-Eldor的全面SC分析；用于光谱和松弛数据统一分析的超矩阵运算算法；高频电子自旋共振和多频分析；电子自旋共振观察点建模的综合方法；EasySpin作为电子顺磁共振频谱模拟的工具；从慢速运动电子顺磁共振光谱的最小二乘拟合对参数进行统计推断。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. We held a hands-on workshop devoted to "Analysis of ESR Data for Motional Dynamics" Workshop on 16-18 November 2007 at Cornell University, in Ithaca, NY. This ESR/EPR Data Analysis Software Workshop presented a cross-section of contemporary practical computational techniques and hands-on experience for participants who wanted to explore what advantages advanced ESR/EPR spectroscopy methods offer for studying biological and other systems. Topics included an introduction to theories underlying the spectral analysis, overview of software development strategies, input data preparation and software execution. Invited instructors who authored the software guided the attendees through hands-on practice with their software promoting discussion of current software needs. The typical attendee included those interested in learning the practical uses of contemporary ESR/EPR techniques to Biological or Other Systems, which require extensive use of Spectra Simulation in the analysis of the data. Sessions included the following presentations by ACERT and invited speakers: ACERT's Nonlinear Least-Squares Fitting of SRLS with Site Exchange package; Pattern-matching algorithms for automated symbolic processing of relaxation theory equations; Motional Dynamics by ESR and the Stochastic Liouville Equation; Can Molecular Dynamics Simulations Aid the Interpretation of ESR Spectra; Full Sc- Analysis of 2D-ELDOR; Supermatrix Operation Algorithms for Unified Analysis of Spectroscopy and Relaxation Data; HFHF ESR and Multifrequency Analysis; Integrated Approach to Modeling ESR Observables; EasySpin as a Tool for Spectral Simulations in EPR; Statistical Inference of Parameters from Least-Squares Fitting of Slow-Motional EPR Spectra.