Mass Spectrometry Peak Evaluation Using Error Coordinate Charts
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Solution Overview
Problem
Existing mass spectrometry systems require users to manually check a large number of peak sets for retention time and peak ratio errors, making it difficult to efficiently evaluate and correct evaluation results for multiple compounds.
Innovation Solution
A mass spectrometry system and method that plots retention time and peak ratio errors in a coordinate system, allowing users to visualize and intuitively understand the evaluation results of multiple peak sets, facilitating easy identification of errors and correction.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If users manually check each peak set for retention time and peak ratio errors, then evaluation accuracy is maintained, but evaluation time and operational complexity increase significantly
Solution Approach 1:
The patent combines multiple evaluation metrics (retention time error and peak ratio error) into a single coordinate system display. Each compound's evaluation results are represented as a point combining both metrics, allowing users to assess multiple compounds simultaneously rather than checking each peak set individually. This merging of evaluation dimensions resolves the contradiction by maintaining comprehensive evaluation accuracy while dramatically reducing the time required to review numerous compounds.
Solution Approach 2:
The patent transforms tabular evaluation data into a two-dimensional coordinate system where the x-axis represents retention time error and the y-axis represents peak ratio error. This dimensional transformation allows users to visually perceive patterns, outliers, and trends across multiple compounds that would be difficult to detect in tabular form. The visual dimension enables rapid assessment of evaluation results while preserving measurement precision through the structured coordinate representation.
2Measurement precision
If users manually evaluate each peak set individually, then detailed error analysis is possible, but the complexity of checking multiple compounds increases
Solution Approach 1:
The patent merges the evaluation of multiple compounds into a single unified coordinate system display. Instead of evaluating each compound separately through complex manual procedures, all compounds are represented as points in the same coordinate space, allowing simultaneous evaluation. This reduces operational complexity while maintaining the ability to detect errors through the structured visual representation of retention time and peak ratio errors.
Solution Approach 2:
The patent creates a visual copy or representation of the evaluation data in coordinate space. Rather than requiring users to manually analyze numerical data for each compound, the system generates a graphical copy of the evaluation results where patterns and errors become visually apparent. This copying approach simplifies the evaluation process while preserving error detection capability through the faithful representation of error magnitudes in the coordinate system.
3Reliability
If comprehensive peak set evaluation is performed for all compounds, then evaluation completeness is achieved, but ease of operation decreases
Solution Approach 1:
The patent transforms comprehensive numerical evaluation data into a visual dimension that is easier to interpret. By representing each compound's retention time error and peak ratio error as a point in coordinate space, the system maintains complete evaluation information while making it visually accessible. Users can quickly assess the completeness and quality of evaluations across all compounds through the graphical display, significantly improving ease of operation without sacrificing evaluation completeness.
Solution Approach 2:
The patent employs color coding to indicate the adequacy or inadequacy of peak sets in the coordinate system. Points representing compounds with adequate peak sets are displayed in one color (e.g., green), while points representing compounds with inadequate peak sets are displayed in another color (e.g., red). This color differentiation allows users to instantly identify which compounds require further attention, maintaining evaluation completeness while dramatically improving operational simplicity through intuitive visual cues.
Data Source
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AI summary
Based on quantification ion peaks and identification ion peaks derived from a plurality of compounds, a plurality of first errors (or retention time errors) (112) and a plurality of second errors (or peak ratio errors) (114) are calculated. In a coordinate system with a first error axis and a second error axis, a plurality of elements representing error sets composed of the first errors and the second errors are plotted, and a chart (62, 72, 72A, 72B) is thereby created.