Mass Spectrometer Data Processor Visual Candidate Refinement
Find Innovative SolutionsGenerate Solutions
Solution Overview
Problem
In MSn analysis, it is difficult for analysts to intuitively confirm and verify the appropriateness and reliability of the composition formula deduction process, especially when dealing with complex samples, as conventional data processors lack intuitive displays for distinguishing between refined and excluded composition formula candidates.
Innovation Solution
A data processor for mass spectrometers that includes a candidate refiner to narrow down composition formula candidates through repeated MSn analysis stages and an information creator to display both refined and excluded candidates in a discriminable manner, such as using different display formats or colors, allowing for visual confirmation of the exclusion process.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Reliability
If the number of dissociation processes is increased to narrow down composition formula candidates, then the reliability of composition formula deduction is improved, but the complexity of the analysis process and difficulty of verifying the refinement process increase
Solution Approach 1:
The system provides feedback by displaying excluded composition formula candidates along with the grounds for their exclusion (specific peaks from MSn spectra that led to exclusion). This feedback mechanism allows analysts to verify the refinement process and understand why certain candidates were eliminated, thereby maintaining reliability while reducing the perceived complexity through transparent documentation of the analysis journey.
Solution Approach 2:
The display unit acts as an intermediary between the complex multi-stage MSn analysis process and the analyst. It mediates by presenting both remaining and excluded candidates in a unified view, translating the complex refinement process into an easily interpretable visual format that shows the evolution of candidate elimination across multiple dissociation stages.
2Ease of operation
If conventional data processors display only remaining composition formula candidates, then the display is simple, but the analyst cannot intuitively verify the refinement process or identify excluded candidates
Solution Approach 1:
The system merges the display of remaining candidates and excluded candidates into a single unified view. This combination allows analysts to see both what remains and what has been eliminated, providing complete information about the refinement process without requiring separate displays or complex operations to access excluded candidate information.
Solution Approach 2:
The display unit uses different display formats (such as different colors or visual styles) to distinguish between remaining composition formula candidates and excluded ones. This visual differentiation allows analysts to immediately identify which candidates have been eliminated and understand the refinement outcome without losing information about excluded candidates.
3Productivity
If the refinement process is performed automatically based on peak information, then the productivity is improved, but the analyst cannot easily confirm the reliability of the refinement
Solution Approach 1:
The system provides feedback by displaying the grounds for exclusion (specific peak information from MSn spectra) for each eliminated candidate. This feedback allows analysts to verify the automatic refinement process by checking whether the exclusions are based on reliable peak data, thereby maintaining both high productivity through automation and confidence in the reliability of the results.
Data Source
AI summary
When a target substance's composition formula is deduced by using a mass spectrometer, if the target substance's composition formula is deduced based on an MSn spectrum and candidates are found, a composition formula candidate list including all the composition formula candidates is created, and the list is displayed in a list format. The composition formula candidates are narrowed down based on the MSn spectrum by an MS2 analysis or MS3 analysis. If there is a candidate to be excluded, the composition formula candidate list is updated, and the excluded candidate is moved to the exclusion list. Accompanying this, a composition formula candidate table is displayed in a list format on the display window. In this table, the composition formula candidates included in the exclusion list and the remaining composition formula candidates in the composition formula candidate list are simultaneously displayed with different colors so that they are visually discriminable.