Data analysis for biotransformation characterization is traditionally a manual and time-consuming process. For a new ADC molecule, the manual process typically takes longer than a week. The first step is raw data deconvolution from m/z-time domain into mass-time domain using sliding window. The next step is more laborious, requiring a scientist to manually inspect peaks in deconvoluted spectra at each increment of the retention time window (e.g. 0.5 min) to record all observed peaks above S/N. This mass list would be further refined to keep only peaks found in most PK sample timepoints. During this process, the identities of these peaks are either matched with biotransformation species reported by literature or proposed manually based on structure and delta mass calculation.