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。利用一种将核磁共振数据采集和处理与预测软件紧密联系起来的新方法，将开发一种通过核磁共振波谱进行自动结构确认的新方法。第一阶段将包括完善和进一步整合已开发的结构表征、结构预测和用户互动模块。第一阶段的目标是将这些方法组装成一个自动结构确认应用程序，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，以及潜在最终用户的现场测试。

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.