Methods, mediums, and systems for targeted isotope clustering

A non-transitory computer-readable storage medium, the computer-readable storage medium including instructions that when executed by a computer, cause the computer to:

• receive a spectrum generated by analysis of a sample with a laboratory analytical instrument, the spectrum comprising a plurality of detected peaks;
• receive a list of predicted fragments that are potentially present in the sample;
• match the plurality of detected peaks against the list of predicted fragments based on a mass tolerance to generate a list of potential matches;
• build one or more charge clusters from the list of potential matches based on how well an intensity of each potential match in the list corresponds to an expected intensity of the corresponding predicted fragment;
• calculate an isotope profile fit for each of the one or more charge clusters;
• and
• for each of the one or more charge clusters whose isotope profile fit exceeds a predetermined profile fit threshold, store the charge cluster in a finalized match set.

A computing apparatus comprising:

• a processor;
• and
• a memory storing instructions that, when executed by the processor, configure the apparatus to:
• receive a spectrum generated by analysis of a sample with a laboratory analytical instrument, the spectrum comprising a plurality of detected peaks;
• receive a list of predicted fragments that are potentially present in the sample;
• match the plurality of detected peaks against the list of predicted fragments based on a mass tolerance to generate a list of potential matches;
• build one or more charge clusters from the list of potential matches based on how well an intensity of each potential match in the list corresponds to an expected intensity of the corresponding predicted fragment;
• calculate an isotope profile fit for each of the one or more charge clusters;
• and for each of the one or more charge clusters whose isotope profile fit exceeds a predetermined profile fit threshold, store the charge cluster in a finalized match set.