TR&D4: Integrated pipeline for data analysis

TR&D4-用于数据分析的集成管道 摘要 计算机程序对于现代核磁共振波谱的实践是必不可少的，因为 数据和必要的数值分析的复杂性是不能不处理的 高效、高速软件的应用。这种情况，适用于所有生物 核磁共振波谱在生物构象动力学的应用中尤为关键 大分子，因为潜在的物理过程是高度复杂的，核磁共振数据 即使在最好的情况下，也不能完全捕捉到这种复杂性。在这种不确定的情况下 情况、仔细的数据量化、模型建立、统计分析和交叉验证 对于产生稳健的结果是必不可少的。现有的软件用于分析自旋弛豫和其他 这种研究的核磁共振数据很大程度上是由核磁共振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)，很大程度上是零碎的。对于有效的 该中心的实验技术研究和开发成果的发布 通过核磁共振波谱(COMD/核磁共振)向更广泛的科学界介绍大分子动力学， 现代、集成、用户友好的软件程序和数据分析管道是必不可少的。Tr&d4 将在反馈周期中与其他研发和DBP组件一起开发必要的软件， 建立在这项研究与开发的首席调查人员的开创性努力基础上

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.