Data Independent Acquisition of Product Ion Spectra and Reference Spectra Library Matching

摘要

Systems and methods are disclosed for quantitating detectable compounds of a sample. Sample product ion spectra are received for each mass selection window for each time step. The received sample product ion spectra are searched for the presence of known compounds of interest with known product ion spectra by retrieving the known product ion spectra from a library, retrieving the sample product ion spectra corresponding to the precursor mass selection window expected to contain a precursor ion corresponding to the known product ion spectra, generating product ion traces in time for the sample product ion spectra for the known product ion spectra, calculating a score for the product ion traces and product ion spectra that represents how well known product ions and sample product ions match, and calculating a quantitative value for the known compound from the product ion traces when the score exceeds a threshold value.

主权项

1. A system for quantitating detectable compounds of a sample, comprising:
a processor that
receives sample product ion spectra for each mass selection window of a plurality of precursor mass selection windows for each time step of a plurality of time steps,-wherein the sample product ion spectra are produced by separating detectable compounds in a sample over time, and at each time step analyzing the detectable compounds by performing a plurality of product ion scans for a plurality of precursor mass selection windows selected across a mass range of the sample using a tandem mass spectrometer, wherein each mass selection window of the plurality of mass selection windows has a width greater than 10 amu; andsearches the received product ion spectra for the presence of one or more known compounds with known product ion spectra by:
a) retrieving the known product ion spectra from a library,b) retrieving the sample product ion spectra corresponding to the precursor mass selection window expected to contain a precursor ion corresponding to the known product ion spectra,c) generating product ion traces in time for the sample product ion spectra for one or more of the known product ion spectra,d) calculating a score for the product ion traces and product ion spectra that represents how well known product ions of the known product ion spectra and sample product ions of the sample product ion spectra match, ande) calculating a quantitative value for a known compound from the product ion traces when the score exceeds a threshold value.