TR&D4: Integrated pipeline for data analysis

TR&D4 -用于数据分析的集成管道 总结 计算机程序对于现代NMR光谱学的实践是必不可少的，因为 数据的复杂性和必要的数值分析的复杂性， 高效、高速软件的应用。这种情况适用于所有生物学领域， 核磁共振光谱学在生物构象动力学的应用中特别重要。 因为潜在的物理过程是高度复杂的，并且NMR数据 即使在最好的情况下，也无法完全捕捉到这种复杂性。在这样一个不确定的 情况，仔细的数据量化，模型建立，统计分析和交叉验证是 对产生稳健的结果至关重要。用于分析自旋弛豫和其他的现有软件 用于这种调查的NMR数据主要是由NMR领域的专家为专家用户编写的。 技术（但不一定是专业的计算机科学家），并且在很大程度上是零碎的。有效 实验技术研究和开发中心的颁布， NMR光谱法大分子动力学（CoMD/NMR），以更广泛的科学界， 现代化的、综合的、用户友好的软件程序和数据分析管道是必不可少的。TR&D4 将与其他TR&D和DBP组件一起在反馈周期中开发必要的软件， 建立在本TR&D的主要研究人员的开创性努力的基础上。

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.