Computer Assisted Structure Elucidation: Faster and More Reliable Solutions through Enhanced Data Preparation

Computer Assisted Structure Elucidation (CASE) is coming to be a broadly accepted method for the derivation of novel or difficult chemical structures, especially those of natural products or drug metabolites and impurities. A key impediment to the employment of these techniques has been the preparation of NMR data in a way that is suitable for computer analysis. A novel data entry modality has been developed to prepare NMR data for entry into CASE algorithms. This methodology vastly simplifies the processing required for experimental data, while accommodating multiple different data types and processing strategies. Additionally, the method can readily support data that has overlapping impurities, experimental artifacts, or less-than-optimal signal-to-noise ratios. This poster will illustrate certain capabilities of the software that make it such a step forward.