Methods and Apparatus for Identifying Ion Species Formed during Gas-Phase Reactions

摘要

A method for matching each of a plurality of progenitor ion types to respective product or fragment ion types, comprising: generating the plurality of progenitor ion types over a time range by ionizing compounds eluting during the time range using an atmospheric pressure ion source; generating the product or fragment ion types within a pressure range of 750 mTorr to atmospheric pressure in an ionization chamber or first vacuum chamber; detecting abundances of the plurality of progenitor ion types and the product or fragment ion types using a mass analyzer; calculating a plurality of extracted ion chromatograms (XICs) relating to the detected abundances; automatically detecting and characterizing chromatogram peaks within each XIC; automatically generating synthetic analytical fit peaks; performing cross-correlation score calculations between each pair of synthetic analytical fit peaks; and recognizing matches based on the cross correlation scores.

主权项

1. A method for matching each one of a plurality of progenitor ion types to its respective product or fragment ion types generated by reaction of the progenitor ion type, comprising:
generating the plurality of progenitor ion types over a time range by ionizing compounds eluting from a chromatograph during the time range using an atmospheric pressure ion source of a mass spectrometer system; passing the plurality of progenitor ion types through an ionization chamber and a first vacuum chamber of the mass spectrometer system so as to generate the product or fragment ion types in said chambers during the time range, wherein pressures within said chambers are within a pressure range of 750 mTorr to atmospheric pressure; detecting abundances of the plurality of progenitor ion types and the product or fragment ion types using a mass analyzer of the mass spectrometer system; calculating a plurality of extracted ion chromatograms (XICs) relating to the detected abundances; automatically detecting and characterizing chromatogram peaks within each XIC and automatically generating synthetic analytical fit peaks thereof; performing a respective cross-correlation score calculation between each pair of synthetic analytical fit peaks; and recognizing matches between each of the progenitor ion types and to its respective product or fragment ion types based on the cross correlation scores.