Mass Spectrometry Data Processing with Color-Coded Ion Display
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Solution Overview
Problem
In conventional chromatograph-mass spectrometry systems, analysts face difficulties in understanding and efficiently processing data for component identification due to complex operations and laborious manual comparisons between mass spectra and precursor ion selection parameters, especially when performing MSn analysis on unknown components.
Innovation Solution
A mass spectrometry data processing device that displays MSm−1 and MSm spectra alongside each other, with additional graphical displays of excluded and priority ions, and color-coding of precursor ions to simplify the identification of selected ions and their reasons for selection, reducing analyst burden and improving efficiency.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If manual comparison between mass spectra and precursor ion selection parameters is performed, then analysis accuracy can be maintained, but analyst burden and time consumption increase significantly
Solution Approach 1:
The patent replaces the mechanical manual comparison process with an automated computer-based system that performs spectral matching and precursor ion selection. The system automatically compares mass spectra against precursor ion selection parameters, eliminates manual data processing steps, and provides automated identification results, thereby maintaining analysis accuracy while dramatically reducing time consumption and analyst burden.
Solution Approach 2:
The system enables self-service by allowing the mass spectrometer to automatically perform precursor ion selection and component identification based on predefined parameters and algorithms. The automated system serves itself by making intelligent decisions about which ions to select for further analysis without requiring constant analyst intervention, thus reducing manual workload while maintaining analytical rigor.
2Measurement precision
If complex data processing procedures are used to identify precursor ions, then selection accuracy improves, but ease of operation deteriorates
Solution Approach 1:
The patent replaces complex manual data processing procedures with an automated computer-based system that handles precursor ion selection through algorithmic processing. The system automatically performs spectral matching, applies selection criteria, and identifies precursor ions without requiring analysts to manually execute complex procedures, thereby maintaining high selection accuracy while dramatically improving ease of operation.
Solution Approach 2:
The system segments the complex data processing task into distinct automated modules: spectral acquisition, precursor ion selection based on predefined parameters, spectral matching algorithms, and result generation. Each module handles a specific aspect of the analysis independently, allowing the system to maintain high selection accuracy through systematic processing while presenting a simple unified interface to the user.
3Productivity
If automated precursor ion selection is performed without visual feedback, then processing speed increases, but understanding of selection rationale decreases
Solution Approach 1:
The patent implements feedback mechanisms that provide visual display of the automated precursor ion selection process and its rationale. The system shows which ions are selected, the criteria used for selection, and the reasoning behind each decision, allowing analysts to understand and verify the automated processing while maintaining high processing speed. This feedback loop ensures transparency and builds analyst confidence in the automated system.
Solution Approach 2:
The system introduces an intermediary visual interface that mediates between the automated processing engine and the analyst. This interface translates complex automated selection algorithms into understandable visual representations, showing the relationship between selected ions and selection criteria. The intermediary layer preserves processing speed while preventing information loss by making the selection rationale visible and interpretable.
Applied Scientific Principles
This section explains which scientific principles are used to turn an abstract innovation direction into a practical engineering solution.
Function Achieved in This Case
The solution simplifies data processing and analysis by providing intuitive visual cues, reducing errors and increasing work efficiency in identifying components and understanding precursor ion selection, thereby improving the reliability of results.
Implementation Method 1
ions having a specified mass-charge ratio m/z are selected as precursor ions from among the ions derived from the component to be analyzed, those precursor ions are dissociated through collision induced dissociation (CID), and the product ions produced thereby are subjected to mass spectrometry
Data Source
AI summary
A data processing device in which, on a screen where an MS spectrum for a retention time designated by the analyst is displayed in the upper area and an MS2 spectrum for a precursor ion selected automatically based on the MS spectrum is displayed in the lower area, when an “On” button in a precursor parameter display selection frame in the top part is clicked, excluded ion and priority ion information for that retention time is collected and the m/z ranges and are displayed in a specified display color on the MS spectrum. As a result, it becomes possible to see at a glance whether the precursor ion indicated by upward arrow corresponds to an excluded ion or priority ion.