WORKSHOP ON ANALYSIS OF ESR DATA FOR MOTIONAL DYNAMICS

运动动力学 ESR 数据分析研讨会

• 批准号: 7724008
• 负责人: Jack H Freed
• 金额: $ 0.22万
• 依托单位: CORNELL UNIVERSITY
• 依托单位国家: 美国
• 财政年份: 2008
• 资助国家: 美国
• 起止时间: 2008-09-01 至 2009-08-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7724008
• 关键词: Algorithms; Biological; Computational Technique; Computer Retrieval of Information on Scientific Projects Database; Computer software; Data; Data Analyses; Educational workshop; Electron Spin Resonance Spectroscopy; Equation; Funding; Grant; Hand; Institution; Learning; Least-Squares Analysis; Methods; Modeling; Operative Surgical Procedures; Participant; Pattern; Preparation; Process; Relaxation; Research; Research Personnel; Resources; Site; Source; Spectrum Analysis; System; Techniques; United States National Institutes of Health; Universities; experience; instructor; interest; molecular dynamics; simulation; software development; theories; tool

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.

这个子项目是许多研究子项目中的一个 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可以在其他CRISP条目中表示。所列机构为 研究中心，而研究中心不一定是研究者所在的机构。 我们于2007年11月16-18日在纽约州伊萨卡的康奈尔大学举办了一个实践研讨会，致力于“运动动力学ESR数据分析”研讨会。本次ESR/EPR数据分析软件研讨会为希望探索先进ESR/EPR光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、软件开发策略概述、输入数据准备和软件执行。编写软件的特邀讲师指导与会者通过动手实践他们的软件，促进对当前软件需求的讨论。典型的与会者包括那些有兴趣学习现代ESR/EPR技术在生物或其他系统中的实际应用的人，这些系统需要在数据分析中广泛使用光谱模拟。 会议包括ACERT和特邀演讲者的以下演讲：ACERT的SRLS与Site Exchange包的非线性最小二乘拟合;松弛理论方程自动符号处理的模式匹配算法; ESR和随机Liouville方程的运动动力学;分子动力学模拟能否帮助解释ESR谱; 2D-ELDOR的全Sc分析;光谱和弛豫数据统一分析的超矩阵运算算法; HFHF ESR和多频分析; ESR观测值建模的综合方法; EasySpin作为EPR光谱模拟的工具;慢动EPR光谱最小二乘拟合参数的统计推断。