Looped Spectral Search for Fragment Ion Annotation Coverage
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Solution Overview
Problem
Existing spectral library search engines annotate only a portion of fragmentation spectra, leaving significant ion peaks un-annotated, limiting the identification of complex molecular structures.
Innovation Solution
A system and method for looped spectral searches that iteratively remove annotated ion peaks and re-submit the fragmentation spectrum for additional annotation, allowing for the identification of multiple molecular substructures within a complex molecule.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Productivity
If a single spectral search is performed to annotate ion peaks, then the annotation process is completed quickly, but annotation coverage is limited and many ion peaks remain un-annotated
Solution Approach 1:
The patent implements iterative spectral searches where the annotation process is repeated multiple times. In each iteration, previously unannotated ion peaks are re-searched against the spectral library, allowing progressive annotation of additional peaks across multiple passes through the data
Solution Approach 2:
The patent segments the annotation process into multiple iterations, dividing the task of annotating all ion peaks into sequential phases where different subsets of peaks are annotated in each pass, ultimately achieving complete coverage through the combination of all iterations
2Loss of information
If iterative spectral searches are performed to annotate all ion peaks, then annotation coverage is improved, but computational time and processing resources increase
Solution Approach 1:
The patent performs preliminary annotation in the first iteration to quickly identify and annotate the most prominent ion peaks, removing them from the search space before subsequent iterations focus on remaining unannotated peaks, thereby reducing redundant processing in later passes
Data Source
AI summary
Systems or techniques are provided for looping spectral searches of residual ions. In various embodiments, a scientific instrument can comprise a mass spectrometer. In various aspects, the scientific instrument can annotate one or more ion peaks of a fragmentation spectrum. In various aspects, the scientific instrument can remove the one or more annotated ion peaks from the fragmentation spectrum and re-submit the fragmentation spectrum for annotation, wherein one or more of the remaining ion peaks can be annotated.