Data independent acquisition of product ion spectra and reference spectra library matching

摘要

Systems and methods are used to store an electronic record of all product ion spectra of all detectable compounds of a sample. A plurality of product ion scans are performed on a tandem mass spectrometer one or more times in a single sample analysis across a mass range using a plurality of mass selection windows. All sample product ion spectra of all detectable compounds for each mass selection window are produced. All sample product ion spectra for each mass selection window are received from the tandem mass spectrometer using a processor. All sample product ion spectra for each mass selection window are stored as an electronic record of all detectable compounds of the sample using the processor. The electronic record is used to characterize compounds known at the time the electronic record is stored or to characterize compounds that became known after the electronic record was stored.

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; andsearches the received product ion spectra for the presence of one or more known compounds with known product ion spectra by, for each known compound:
a) retrieving a known product ion spectrum 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 spectrum,c) generating sample product ion traces in time from the sample product ion spectra for a set of known product ions from the known product ion spectrum,d) calculating a correlation score for each trace of the sample product ion traces that represents how well a known product ion of the set and the each trace match and that represents how well a peak shape of the each trace correlates to peak shapes of the other traces of the sample product ion traces, ande) calculating a quantitative value for a known compound from the sample product ion traces that have correlation scores that exceed a threshold value.