Platform Agnostic Data Processing Routine for Targeted and Untargeted Metabolite Identification in Drug Discovery

Information gained from metabolite analysis plays a critical role in early drug discovery and development. The principle method of recognizing these metabolic "hotspots" are through interpretation of mass spectrometry data, resulting in elucidation of biotransformation pathways. Although there have been a number of significant instrumental and software advancements to aid in metabolite identification, the main challenge in these studies is still structure elucidation of metabolites from the parent compounds. This work describes a new automated software routine which combines batch processing, prediction, and data driven metabolite detection and structure verification through mass spectral analysis.