Customized Desk-top Experiment Management System for Biomolecular NMR

该项目的目标是为麦迪逊的国家磁共振设施（NMRFAM）1配备定制的桌面实验管理系统（CDEMS），该系统将为用户提供对该设施的软件和硬件资源的自适应桌面访问。 该项目是NMRFAM（生物化学系）和ZOO团队（威斯康星大学麦迪逊分校计算机科学系）成员之间的共同努力;后者开发了用于构建CDEMS的工具。NMRFAM是一个共享的仪器实验室，致力于核磁共振研究生物分子的结构-功能关系。NMRFAM的硬件包括五个高分辨率NMR光谱仪（质子共振频率在400和750 MHz之间），一个Silicon Graphics Inc. (SGI)Power Onyx计算机系统和一些SGI工作站，相关软件包括各种商业和学术软件包，用于处理和分析NMR数据，并用于检索和检查所研究系统上的其他信息。拟议的桌面访问能力将使国家海洋和海洋资源管理局能够将这些资产投射到其墙壁之外，并使其技术的合作者和其他消费者能够免费使用这些资产。CDEMS将促进科学家在互联网上的合作，并将使用户能够与NMRFAM工作人员在规划和安排实验以及处理和分析数据方面进行互动。用户无论身在何处，都可以在自己的桌面上执行模拟和数据分析，还可以进行实际的数据收集。此外，CDEMS将被设计为最大限度地提高可用计算资源的效率。 .

The goal of this project is to equip the National Magnetic Resonance Facility at Madison (NMRFAM) 1 with a Customized Desk-top Experiment Management System (CDEMS) that will provide users with adaptable desk-top access to the software and hardware resources of the facility. This project is a joint effort between members of NMRFAM (in the Biochemistry Department) and the ZOO team (in the Computer Sciences Department, University of Wisconsin-Madison); the latter group has developed the tools to be used in constructing the CDEMS. NMRFAM is a shared instrumentation laboratory dedicated to NMR investigations of structure- function relationships in biomolecules. Hardware at NMRFAM includes five high-resolution NMR spectrometers (with proton resonance frequencies between 400 and 750 MHz), a Silicon Graphics Inc. (SGI) Power Onyx computer system, and a number of SGI workstations, the associated software encompasses a wide variety of commercial and academic software packages used for processing and analyzing NMR data and for retrieving and examining other information available on the systems studied. The proposed desk-top access capabilities will enable NMRFAM to project these assets beyond its walls and to make them freely available to collaborators and other consumers of its technology. The CDEMS will facilitate collaborations of scientists over the Internet and will enable users to interact with NMRFAM staff members in planning and scheduling experiments and in processing and analyzing data. Users, regardless of their physical location, will be able to execute, from their own desk-tops, not only simulations and data analyses, but actual data collection runs. In addition, the CDEMS will be designed to maximize able the efficiency of available computational resources. .