Chromatogram Peak Estimation with Iteration Limits
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Solution Overview
Problem
Existing algorithms for estimating peak components in three-dimensional chromatogram data struggle to prevent the estimation of unnecessary peak components, especially when quantifying main and accessory components while ignoring impurities, and are sensitive to noise components within the analysis target range.
Innovation Solution
A data processing system that includes an original data storage part, an arithmetic processor for peak estimation processing, and a maximum number storage part to set a maximum number of estimated peak components, ending the processing when this number is reached regardless of the approximation state of the synthesized data to the original data.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If the component number automatic estimation function repeatedly estimates peak components until the synthesized data approximates the original data, then the quantification accuracy of main and accessory components is improved, but the estimation of unnecessary peak components (impurities) increases and the analysis becomes sensitive to noise
Solution Approach 1:
The patent applies partial action by limiting the peak component estimation to a predetermined maximum number of iterations, rather than allowing unlimited repeated estimation until perfect approximation. This prevents the algorithm from over-fitting to noise and estimating unnecessary peak components, while still achieving sufficient accuracy for main and accessory component quantification.
Solution Approach 2:
The patent extracts the harmful factor (continuous estimation process) from the system by introducing a termination condition based on the number of estimation iterations. This separates the useful function (estimating main and accessory components) from the harmful effect (estimating impurities and noise), allowing the former to proceed while preventing the latter.
2Measurement precision
If the algorithm continues to estimate peak components beyond a certain number, then the approximation of original data is improved, but the processing time and computational resources increase
Solution Approach 1:
The patent implements partial action by setting a maximum number of estimation iterations, preventing the algorithm from continuing indefinitely. This ensures that processing time is bounded while still achieving sufficient data approximation accuracy for reliable quantification, avoiding wasted computational resources on marginal improvements.
Solution Approach 2:
The patent applies preliminary action by pre-defining the maximum number of iterations before the estimation process begins. This predetermined limit is established based on empirical analysis of when sufficient accuracy is typically achieved, allowing the system to prepare for efficient execution while preventing excessive processing time.
3Adaptability or versatility
If the analysis target range is slightly changed, then the flexibility and adaptability of the system is improved, but the number of estimated peak components changes due to noise sensitivity
Solution Approach 1:
The patent applies partial action by limiting the estimation process to a fixed maximum number of iterations, which stabilizes the output against minor variations in analysis range. This prevents the algorithm from detecting noise-induced peaks when the range is slightly adjusted, while still maintaining flexibility to analyze different target ranges as needed.
Data Source
AI summary
A data processing system includes an original data storage part (2) that stores original data of a three-dimensional chromatogram including chromatogram data and a spectrum acquired by chromatography analysis, an arithmetic processor (4) configured to execute peak estimation processing of estimating peaks included in a peak waveform portion of the original data stored in the original data storage part by repeating a component estimation step of estimating a three-dimensional chromatogram of one peak component included in the peak waveform portion until synthesis data obtained by synthesizing three-dimensional chromatograms of all estimated peak components of which three-dimensional chromatograms are estimated in the component estimation step approximates the original data, and a maximum number storage part (6) that stores a maximum number of the estimated peak components. The arithmetic processor (4) is configured to end the peak estimation processing regardless of situation of an approximation of the synthesized data with respect to the original data when the number of the estimated peak components reaches the maximum number.