TR&D4: Integrated pipeline for data analysis

基本信息

批准号：
10194536
负责人：
ARTHUR G PALMER
金额：
$ 13.86万
依托单位：
NEW YORK STRUCTURAL BIOLOGY CENTER
依托单位国家：
美国
项目类别：
财政年份：
2017
资助国家：
美国
起止时间：
2017-06-01 至 2022-06-30
项目状态：
已结题

来源：
https://reporter.nih.gov/project-details/10194536
关键词：
Anisotropy Back Biological Chemicals Collaborations Communities Complex Computer software Computers Data Data Analyses Development Diffusion Ensure Experimental Designs Feedback Generations Investigation Kinetics Knowledge Laboratories Lead Methods Modernization Molecular Conformation NMR Spectroscopy Outcome Physiologic pulse Process Protocols documentation Relaxation Research Personnel Rotation Scheme Scientist Services Site Specialist Speed Statistical Data Interpretation Techniques Time Validation Writing computer program data acquisition data analysis pipeline data pipeline experience experimental study improved macromolecule model building molecular dynamics novel physical process programs software development solid state solid state nuclear magnetic resonance technology research and development user friendly software

项目摘要

TR&D4 - Integrated pipeline for data analysis Summary Computer programs are essential to the practice of modern NMR spectroscopy, because the quantity of data and the sophistication of the requisite numerical analyses simply cannot be treated without application of efficient and high-speed software. This situation, which applies across all of biological NMR spectroscopy, is particularly critical in applications to conformational dynamics of biological macromolecules because the underlying physical processes are highly complex and the NMR data under the best of circumstances cannot fully capture such complexities. In such an under-determined situation, careful data quantification, model-building, statistical analysis, and cross-validation are essential to generation of robust results. Existing software for analysis of spin relaxation and other NMR data for such investigations largely has been written for expert users by experts in the NMR techniques (but not necessarily expert computer scientists) and is largely piecemeal. For effective promulgation of the experimental technological research and developments at the Center on Macromolecular Dynamics by NMR Spectroscopy (CoMD/NMR) to the broader scientific community, modern, integrated, user-friendly software programs and data analysis pipelines are essential. TR&D4 will develop the necessary software in a feedback cycle with the other TR&D and DBP components, building on the pioneering efforts of the lead investigators for this TR&D.

TR＆D4-用于数据分析的集成管道概括计算机程序对于现代NMR光谱的实践至关重要，因为数量数据和必要数值分析的复杂性根本无法得到处理应用高效和高速软件。这种情况适用于所有生物学 NMR光谱法在生物学的构象动力学应用中尤其重要大分子由于基础物理过程非常复杂，并且NMR数据在最好的情况下，无法完全捕捉这种复杂性。在这样的不确定的情况下情况，仔细的数据量化，模型构建，统计分析和交叉验证是生成强大的结果至关重要。现有的软件用于分析自旋放松和其他软件 NMR专家为专家用户编写了此类调查的NMR数据技术（但不一定是专家计算机科学家），并且在很大程度上是零碎的。有效在中心颁布实验技术研究和发展 NMR光谱法（COMD/NMR）的大分子动力学对更广泛的科学界，现代，集成，用户友好的软件程序和数据分析管道至关重要。 TR＆D4 将在反馈周期中与其他TR＆D和DBP组件一起开发必要的软件，在此TR＆D的首席调查员的开创性努力的基础上。