Mass Chromatogram Shift Correction for Peak Alignment
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Solution Overview
Problem
Mass chromatograms are prone to shift errors due to high concentrations of components, non-ideal interactions among ions, and electronic drift in mass spectrometers, complicating the determination of chemical species present in a sample.
Innovation Solution
The techniques involve accessing and processing mass spectrometry data to identify significant regions, correct peaks in signal intensity with respect to mass-to-charge, align consecutive mass chromatograms, and identify components from aligned peaks, using methods such as exponentially weighted moving average and Gaussian approximation.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Productivity
If mass chromatograms are acquired using conventional methods, then the analysis can be performed quickly, but shift errors occur due to high concentrations of components, non-ideal interactions among ions, and electronic drift
Solution Approach 1:
The patent applies preliminary action by performing shift correction on each mass chromatogram before proceeding to component identification. The system calculates shift values based on peak positions and applies corrections in advance, ensuring that subsequent analysis operates on corrected data. This preliminary correction step prevents accumulation of errors while maintaining efficient analysis throughput.
Solution Approach 2:
The patent implements feedback mechanisms by continuously monitoring peak positions across multiple mass chromatograms and using this information to calculate and apply shift corrections. The system uses the observed peak positions as feedback to adjust the mass-to-charge values, creating a closed-loop correction process that improves measurement precision without sacrificing analysis speed.
2Measurement precision
If shift correction is applied to mass chromatograms, then peak alignment and component identification accuracy improve, but the data processing complexity increases
Solution Approach 1:
The patent applies segmentation by dividing the mass chromatogram data into discrete peaks and processing each peak individually for shift correction. The system identifies peak positions, calculates shift values for each peak, and applies corrections on a per-peak basis. This segmented approach simplifies the overall processing complexity by breaking down the correction task into manageable, independent operations.
Solution Approach 2:
The patent implements parameter changes by modifying the mass-to-charge values based on calculated shift corrections. The system changes the parameter (mass-to-charge ratio) for each peak to compensate for observed shifts, thereby improving peak alignment accuracy. This parameter transformation approach provides a straightforward method for correction that adds minimal processing complexity.
3Productivity
If multiple mass chromatograms are analyzed without correction, then the processing time is reduced, but the reliability of component identification deteriorates due to shift errors
Solution Approach 1:
The patent applies preliminary action by performing shift correction on each mass chromatogram before proceeding to component identification. The system calculates shift values based on peak positions and applies corrections in advance, ensuring that subsequent analysis operates on corrected data. This preliminary correction step prevents accumulation of errors while maintaining efficient analysis throughput.
Solution Approach 2:
The patent implements feedback mechanisms by continuously monitoring peak positions across multiple mass chromatograms and using this information to calculate and apply shift corrections. The system uses the observed peak positions as feedback to adjust the mass-to-charge values, creating a closed-loop correction process that improves measurement precision without sacrificing analysis speed.
Data Source
AI summary
Techniques are described for resolving and identifying peaks of signal intensity in mass chromatograms so that the peaks may be associated with components (e.g., chemical and/or ionic species) representative of an analysis sample to identify the components. The techniques facilitate correction of shift errors in the peaks of signal intensity of the mass chromatograms.