DETECTING MASS SPECTROMETRY BASED SIMILARITY VIA CURVE SUBTRACTION

摘要

Systems and methods group XICs peaks of two or more product ions of a known compound. A collection of product ion spectra for an entire mass range for a plurality of retention times is obtained. M product ions of the known compound are selected. An XIC is calculated for each of the M product ions. Each XIC of the M XICs is subtracted from each of the other M XICs. One or more regions of one or more retention times where one or more subtraction curves subtraction curves have values that are within a threshold value of zero are identified. For each region of the one or more regions, two or more XICs used to calculate the one or more subtraction curves identifying the region are obtained and each peak of the two or more XICs that is in the region is added to a peak group.