Automated Structure Confirmation by NMR Spectroscopy

描述（由申请人提供）：增加核磁共振衍生结构信息的可用性可以加速健康科学研究。一种新的方法自动结构确认核磁共振波谱将开发使用一种新的方法，密切联系核磁共振数据采集和处理与预测软件。第一阶段将包括改进和进一步集成已经开发的模块，用于结构表征、结构预测和用户交互。第一阶段的目标是将这些方法整合到自动化结构确认应用程序中，并在一组具有代表性的化合物上进行测试以证明其可行性。第二阶段将包括额外的改进和功能扩展，修改以在更广泛的核磁共振系统上运行，并由潜在的最终用户进行现场测试。

DESCRIPTION (provided by applicant): Increasing the availability of NMR derived structural information can accelerate health sciences research. A new approach for Automated Structure Confirmation by NMR spectroscopy will be developed using a novel approach that intimately links NMR data acquisition and processing with prediction software. Phase I will include refinement and further integration of the already developed modules for structure characterization, structure prediction and user interaction. The goal of Phase I is to assemble these methodologies into an Automated Structure Confirmation application and test it on a group of representative compounds to demonstrate feasibility. Phase II will include additional refinement and functionality extensions, modifications to run on a wider range of NMR systems and field testing by potential end users.