Mass Spectrometry Reference Ion Selection via Peak Shape Similarity
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Solution Overview
Problem
In chromatographic mass spectrometry, foreign components can overlap with analyte compounds on mass chromatograms, leading to incorrect quantitative values, requiring time-consuming manual examination of peak shapes to select reference ions free from foreign component influence.
Innovation Solution
A method and system that calculate shape similarity between peak shapes on mass chromatograms and model peaks to select reference ions with high similarity, automatically designating ions with shapes matching a predetermined value, and optionally using area or intensity ratios to select target and qualifier ions within predefined ranges.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If manual examination of peak shapes is performed to select reference ions free from foreign component influence, then measurement precision is improved, but loss of time and operator workload increase
Solution Approach 1:
The system performs self-service by automatically calculating shape similarity between acquired peaks and model peaks, and autonomously selecting reference ions based on predetermined thresholds, eliminating the need for manual operator intervention in peak examination and reference ion selection
Solution Approach 2:
The manual mechanical examination process is replaced by an automated computational system that calculates shape similarity using mathematical comparisons between peak shapes and model peaks, substituting human visual inspection with algorithmic analysis
2Measurement precision
If manual examination of peak shapes is performed to select reference ions free from foreign component influence, then measurement precision is improved, but device complexity increases
Solution Approach 1:
The system performs self-service by automatically calculating shape similarity between acquired peaks and model peaks, and autonomously selecting reference ions based on predetermined thresholds, eliminating the need for manual operator intervention in peak examination and reference ion selection
Solution Approach 2:
A shape similarity calculation unit acts as an intermediary between the peak acquisition system and the reference ion selection process, providing objective quantitative comparison metrics that bridge the gap between raw data and analytical decisions
3Productivity
If foreign components are present in the sample, then productivity is maintained, but measurement precision deteriorates due to peak overlap
Solution Approach 1:
The system changes the selection parameter from manual visual inspection to automated shape similarity calculation, using mathematical metrics to objectively identify and select reference ions that are free from foreign component interference, thereby maintaining precision in complex samples
Solution Approach 2:
The system uses shape similarity calculation results as feedback to automatically adjust reference ion selection, comparing acquired peak shapes against model peaks and selecting ions that meet predetermined similarity thresholds, creating a closed-loop selection process
Data Source
AI summary
In a mass spectrometry method for performing a qualitative and/or quantitative determination of an analyte compound contained in a sample, using a mass chromatogram acquired for one or a plurality of ions selected as a reference ion from the ions produced from the analyte compound, the present method includes the steps of: setting one or a plurality of reference-ion candidates for each of the one or a plurality of reference ions; acquiring a mass chromatogram of the sample for each of the set reference-ion candidates; calculating a shape similarity between a peak appearing at a predetermined position on the mass chromatogram and a preset model peak; and designating, as the reference ion, a reference-ion candidate corresponding to a peak having the shape similarity equal to or higher than a predetermined value.