Customized Desk-top Experiment Management System for Biomolecular NMR

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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. .