1. A device comprising: a processor; and a computer-readable medium operably coupled to the processor, the computer-readable medium having computer-readable instructions stored thereon that, when executed by the processor, cause the device to select an intensity peak from MS1 spectra data generated for a sample by a tandem mass spectrometer; identify a peak location for the selected intensity peak; calculate an intensity score, from the MS1 spectra data, for each of a plurality of possible related peak locations based on an intensity value associated with each of the plurality of possible related peak locations; and determine if any of the plurality of possible related peak locations forms a related peak set based on the calculated intensity score for each of the plurality of possible related peak locations.