Non-target analysis (NTA) in combination with liquid chromatography high-resolution mass spectrometry (LC-HRMS) is a comprehensive approach for the characterization of unknown chemicals in complex sample matrices, originating from, for example, environmental or biological backgrounds. These samples can contain thousands of structurally known and unknown chemicals. To identify these chemicals, the raw data files need to be processed to extract and group information that belongs to unique chemical constituents (i.e., parent, isotopologue, adduct, and (in-source) fragment ions). During this step, one approach to reduce the number of individual features requiring identification is the detection or removal of isotopologues (i.e., heavier versions of the same monoisotopic peak).