Data independent acquisition of production spectra and reference spectra library matching
AssigneeDH Technologies Development Pte. Ltd.
InventorsRonald F. Bonner, Stephen A. Tate, Rudolf Aebersold, Pedro Jose Navarro Alvarez, Oliver Rinner, Lukas Reiter, Ludovic Gillet
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Abstract
Systems and methods are disclosed for analyzing a sample using overlapping precursor isolation windows. A mass analyzer of a tandem mass spectrometer is instructed to select and fragment at least two overlapping precursor isolation windows across a precursor ion mass range of a sample using a processor. The tandem mass spectrometer includes a mass analyzer that allows overlapping precursor isolation windows across the mass range of the sample.
Claims19
A non-transitory computer-readable storage medium comprising instructions, which
- when executed, cause a computing device to:
- retrieve a known product ion spectrum from a reference library;
- retrieve a sample product ion spectra from an electronic record for a sample, wherein
- the retrieved sample product ion spectra corresponds to a precursor mass selection window expected to contain a precursor ion that corresponds to the known product ion spectrum;
- generate product ion traces from the retrieved sample product ion spectra;
- calculate a score, based on the generated product ion traces, that represents how well the retrieved sample product ion spectra and the known product ion spectrum match;
- and
- present the score via a display of the computing device so as to permit confirmation of an identity of the precursor.
A non-transitory computer-readable storage medium comprising instructions, which
- when executed, cause a computing device to:
- iteratively retrieve sample product ion spectra from an electronic record for a sample;
- for each retrieved sample product ion spectra, search known product ion spectra of a reference library;
- and
- identify compounds of the sample based on matches between the retrieved sample product ion spectra and the known product ion spectra of the reference library;
- and
- wherein the instructions, when executed, cause the computing device to compare the retrieved sample product ion spectra to masses predicted from known product ions and a modification to characterize a type and location of the modification.
Dependencies are inferred from the claim text.