An Automated Approach to NMR Data Handling for Compound Validation and Registration

We have designed and implemented a computer application called CHECKIN to submit open-access NMR data to the Wyeth Research compound validation and registration workflow process. At Wyeth Research, all analytical data used for compound validation and subsequent registration must be examined by Discovery Analytical Chemistry (DAC) staff. The traditional process required the medicinal chemist to submit vials of a pure sample to DAC to perform assays to validate its structure. For NMR analysis, DAC used this material to prepare a sample in deuterated solvent, which is used to collect one-dimensional 1 H NMR data. DAC then reviews the spectra for consistency with the proposed chemical structure. This evaluation process was designed to reduce the number of misidentified compounds submitted to the corporate library by having a second set of eyes examine the data for each submission. This new computer application allows the medicinal chemist to select previously acquired hands-on NMR data and enter it into the standard workflow for evaluation, bypassing the sample preparation and data acquisition steps. The CHECKIN application saves time for the medicinal chemist and DAC staff, as well as compound library material for Wyeth. An explanation of the workflow and implementation for Bruker and Varian NMR data will be described.