IDENTIFICATION OF METABOLITES FROM TANDEM MASS SPECTROMETRY DATA USING DATABASES OF PRECURSOR AND PRODUCT ION DATA

摘要

Techniques for identifying metabolites in a sample may utilize observed precursor and product ion data obtained by subjecting the sample to tandem mass spectrometry (MS/MS). The techniques may include first accessing a database of precursor ion data to identify one or more matching candidate metabolites in the database that match the observed precursor ion data. Each of the matching candidate metabolites may then be further validated by matching product ion data associated with the matching candidate metabolite and stored in a database of computationally generated product ion fragments with the observed product ion data comprising product ion fragments. A structure of a metabolite in the sample may be identified by selecting a candidate metabolite based on scores computed for the candidate metabolites based on the matching. Large volumes of metabolite precursor and product ion data may be analyzed in this way with improved speed and accuracy.

主权项

1. A computer-implemented method of identifying a metabolite in a sample, the method comprising:
operating at least one processor to:
receive product ion data comprising observed product ion fragments generated by fragmenting a precursor ion having a first precursor m/z value using tandem mass spectrometry of the sample, each product ion fragment from the observed product ion fragments having a first product m/z value from a plurality of first product m/z values and an intensity value corresponding to the first product m/z value;compare the plurality of first product m/z values to at least one set of second product m/z values of second product ion fragments of a molecule associated with a second precursor m/z value that matches the first precursor m/z value to identify at least one matching set of second product ion fragments; andidentify the metabolite based on the at least one matching set.