Forced degradation of five drug substances for meRgeION validation

Drug substance is subjected to acid hydrolysis and oxidative stress against a baseline condition. The goal here is to profile and identify various degradation products of five APIs by setting stress conditions more severe than recommended storage, in order to further understand the underlying chemical mechanisms Non-targeted profiling in DDA mode was conducted for samples at Day 0 (1 sample) and Day 7 (3 samples for 3 conditions) on Orbitrap Fusion Lumos. Converted data files were submitted to MZMine for feature detection. Folder change of each feature under different conditions was calculated in excel. We then built a LC-MS/MS data processing pipeline in meRgeION that enables degradation product annotation by searching the spectral database <em>Drug+</em> (lib_drug_plus_matrix.RData) and mechanism understanding through FBMN.