CORRELATING PRECURSOR AND PRODUCT IONS IN ALL-IONS FRAGMENTATION

摘要

A method for matching precursor ions to product ions generated in a chromatography - mass spectrometry experiment is characterized by: choosing a time window defining a region of interest for precursor ion data and product ion data generated by the experiment; constructing a plurality of extracted ion chromatograms (XICs) for the precursor ion data and the product ion data within the region of interest; automatically detecting and characterizing chromatogram peaks within each XIC and automatically generating synthetic fit peaks thereof; discarding a subset of the synthetic fit peaks which do not satisfy noise reduction rules; performing a respective cross-correlation score calculation between each pair of synthetic fit peaks; and recognizing matches between precursor ions and product ions based on the cross correlation scores.