Signal amplification for mass detection

A computing system for detecting compounds with weak signals in mass spectrometry (MS) data. The computing system comprising:

• a. a communication interface that receives EICs of portions of each of a plurality of MS chromatograms, wherein the portions of the plurality of chromatograms bear the same m/z value;
• and
• b. a processor that executes instructions stored in memory, wherein the processor executes the instructions to:
• i. identify a first set of compounds from a merged mass spectrum of m/z signal intensities, wherein the first set of compounds is identified based on a concentration of signals corresponding to mass measurements associated with the first set of compounds and isotopologues of the first set of compounds;
• ii. calculate a signal bandwidth for identification of a second set of compounds, wherein the signal bandwidth is calculated based on a limit of detection associated with the mass spectrometer and a lowest signal intensity corresponding to an isotopologue associated with the first set of compounds;
• and
• iii. identify a set of signal intensity adjacencies within the signal bandwidth, wherein the set of signal intensity adjacencies are indicative of a second set of compounds;
• iv. optionally filter signals associated with the first set of compounds from the merged mass spectrum prior to identifying the set of signal intensity adjacencies within the signal bandwidth;
• and
• v. optionally iteratively repeat steps (i) to (iv).

A non-transitory, computer-readable storage medium, having embodied thereon a program executable by a processor to perform a method of detecting compounds with weak signals in mass spectrometry (MS) data, the method comprising, the method comprising:

• a. combining or having combined a plurality of chromatography-mass spectrometry (chromatography-MS) mass spectra comprising mass-to-charge (m/z) signal intensities associated with mass measurements of compounds into a merged mass spectrum of m/z signal intensities;
• b. identifying a first set of compounds from the merged mass spectrum, wherein the first set of compounds is identified based on a concentration of signals corresponding to mass measurements associated with the first set of compounds and isotopologues of the first set of compounds;
• calculating a signal bandwidth for identification of a second set of compounds, wherein the signal bandwidth is calculated based on a limit of detection associated with the mass spectrometer and a lowest signal intensity corresponding to an isotopologue associated with the first set of compounds;
• and
• c. identifying a set of signal intensity adjacencies within the signal bandwidth, wherein the set of signal intensity adjacencies are indicative of a second set of compounds;
• d. optionally filtering signals associated with the first set of compounds from the merged mass spectrum prior to identifying the set of signal intensity adjacencies within the signal bandwidth;
• and
• e. optionally iteratively repeating steps (b) to (d).