Automated Structure Confirmation by NMR Spectroscopy

Novatia, Llc, Princeton NJ

Investigators

Abstract

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.