Merged MS/MS Spectra for Faster Compound Identification
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Solution Overview
Problem
Analyzing mass spectrometry data from nucleic acids or peptides is inefficient due to the large number of compounds and varying charge states of precursor ions, leading to extensive data sets and increased labor in identifying compounds.
Innovation Solution
A method and device that merge MS/MS spectra from multiple precursor ions originating from the same compound, reducing the number of datasets to analyze by creating a single merged MS/MS spectrum through averaging or extracting the highest intensity peaks.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If MS/MS scan measurements are performed for each precursor ion with various charge states, then the accuracy of compound identification is improved, but the number of datasets increases significantly
Solution Approach 1:
The patent merges multiple MS/MS spectra obtained from precursor ions with different charge states into a single consolidated spectrum. This combining approach maintains the comprehensive fragment ion information needed for accurate compound identification while reducing the total number of separate datasets that need to be analyzed, directly resolving the contradiction between identification accuracy and data volume
2Loss of information
If MS/MS spectra data are prepared for each precursor ion, then complete fragment ion information is obtained, but the analysis time and labor increase
Solution Approach 1:
By consolidating MS/MS spectra from multiple precursor ions into a single merged spectrum, the patent preserves complete fragment ion information while dramatically reducing the time and labor required for data analysis. The merged spectrum contains all necessary fragment ions for compound identification without requiring analysts to examine multiple separate spectra
Data Source
AI summary
Provided is a method for processing mass spectrometry data by which the task of analyzing data of mass spectra acquired by a mass spectrometric analysis of an analysis target sample can be efficiently performed. The method includes the steps of: preparing data of a plurality of MS/MS spectra for each of one or more compounds contained in a sample, each of the MS/MS spectra acquired by an MS/MS scan measurement using each of a plurality of different precursor ions originating from the same compound (Steps 1-3); and creating data of a merged MS/MS spectrum for each of the one or more compounds by merging the data of the plurality of MS/MS spectra acquired by the MS/MS scan measurement using the plurality of precursor ions originating from the compound concerned (Step 6).