Peak Waveform Processing Device for Mass Spectrometry
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Solution Overview
Problem
Centroid processing in mass spectrometry using trapezoidal approximation can result in significant errors when the number of data points forming a peak is small, affecting the accuracy of mass-to-charge ratio determination and substance identification.
Innovation Solution
A peak waveform processing device that performs upsampling on time-series data to increase the number of data points, followed by centroid processing using techniques like trapezoidal approximation to accurately calculate centroid and peak information.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Reliability
If measurement is repeated at short intervals to detect all compounds, then detection completeness is improved, but the number of data points per peak decreases
Solution Approach 1:
The patent applies preliminary action by performing upsampling processing on the measured waveform data before centroid calculation. This preprocessing step increases the number of data points in the waveform, ensuring that sufficient data points are available for accurate centroid processing even when measurements are taken at short intervals to detect all compounds.
2Productivity
If the number of data points per peak is small, then measurement speed is improved, but centroid position accuracy deteriorates
Solution Approach 1:
The patent applies parameter changes by transforming the sampling rate parameter through upsampling. The measured waveform is resampled at a higher rate, which increases the number of data points per peak without requiring slower measurement acquisition, thus maintaining measurement speed while improving centroid position accuracy.
3Measurement precision
If upsampling is performed to increase data points, then centroid position accuracy is improved, but processing time increases
Solution Approach 1:
The patent applies partial action by performing upsampling only on the relevant peak regions of the waveform rather than processing the entire spectrum at full resolution. This selective approach increases data points where needed for accurate centroid calculation while minimizing the overall processing time by avoiding unnecessary computation on non-peak regions.
Data Source
AI summary
An upsampler 22 performs upsampling based on actual measurement data forming a profile spectrum obtained with a time-of-flight mass spectrometer 1, to insert interpolation data between the temporally adjacent actual measurement data and make the waveform smoother. Subsequently, a peak waveform processor 23 determines the centroid position, peak area or other relevant values by performing centroid processing which employs trapezoidal approximation or similar technique. The smoothing of the waveform between adjacent measurement data improves the accuracy of the centroid processing, whereby a systematic error in the estimation of the centroid position or calculation of the peak area is reduced. Therefore, even when the number of data points forming one peak on a measured waveform is small, the centroid position and other kinds of peak information can be obtained with a high level of accuracy, and the performance of qualitative or quantitative determination is thereby improved.