Use of Windowed Mass Spectrometry Data for Retention Time Determination or Confirmation

摘要

A scan of a separating sample is received by a mass spectrometer at each interval of a plurality of intervals. The spectrometer performs at each interval one or more mass spectrometry scans. The scans have one or more sequential mass window widths in order to span an entire mass range at each interval and produce a collection of spectra for the entire mass range for the plurality of intervals. One or more peaks at one or more different intervals in the collection of spectra are identified for a fragment ion. A mass spectrum of the entire mass range is retrieved for each interval of each peak. Values for one or more ion characteristics of a mass-to-charge ratio peak in the mass spectrum corresponding to each peak are compared to one or more known values for the fragment ion. Each peak is scored based on the comparison.

主权项

1. A system for scoring peaks of a known compound of interest from a collection of spectra, comprising:
a separation device that separates one or more compounds from a sample mixture; a mass spectrometer that performs at each interval of a plurality of intervals one or more mass spectrometry scans on the separating sample mixture using one or more sequential mass window widths in order to span an entire mass range producing a collection of spectra for the entire mass range for the plurality of intervals; and a processor that
(a) selects a fragment ion of a known compound,(b) identifies for the fragment ion one or more peaks at one or more different intervals of the plurality of intervals in the collection of spectra, and(c) scores each peak of the one or more peaks by obtaining a mass spectrum of the entire mass range for each interval of the each peak from the collection of spectra, comparing values of one or more ion characteristics of a mass-to-charge ratio peak in the mass spectrum corresponding to the each peak to one or more known values for the fragment ion, and basing the score of the each peak on the results of the comparison.