Chromatogram Baseline Estimation via Vector Projection
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Solution Overview
Problem
Existing chromatogram data processing methods require manual parameter setting and user expertise to accurately estimate baselines, leading to inconsistent peak area calculations and impractical handling of numerous wavelength chromatograms.
Innovation Solution
A method and device that automatically estimate baseline waveforms in three-dimensional chromatogram data by projecting multi-dimensional vectors perpendicular to peak spectra, allowing for accurate baseline determination without user input, applicable to both wavelength and mass-to-charge ratio chromatograms.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Productivity
If automatic waveform processing is used to estimate baseline, then processing speed is improved, but baseline estimation accuracy deteriorates
Solution Approach 1:
The system performs self-service by automatically acquiring peak spectra and using them to calculate the baseline waveform without requiring user intervention. The data processing device autonomously identifies peaks, extracts their spectra, and computes the baseline through vector projection operations, eliminating the need for manual parameter setting while maintaining high accuracy.
Solution Approach 2:
The invention changes the parameter approach by using peak spectrum data as the basis for baseline calculation instead of traditional waveform parameters. By transforming the baseline estimation problem into a spectral vector projection problem, the system achieves both automation and accuracy through a fundamentally different computational parameter set.
2Measurement precision
If manual parameter setting is used to improve baseline estimation accuracy, then measurement precision is improved, but ease of operation deteriorates
Solution Approach 1:
The system performs self-service by automatically acquiring peak spectra and using them to calculate the baseline waveform without requiring user intervention. The data processing device autonomously identifies peaks, extracts their spectra, and computes the baseline through vector projection operations, eliminating the need for manual parameter setting while maintaining high accuracy.
3Measurement precision
If multiple wavelength chromatograms are processed manually, then measurement precision is improved, but productivity deteriorates
Solution Approach 1:
The invention merges the baseline estimation process across multiple wavelength chromatograms by using the three-dimensional chromatogram data and peak spectra from all wavelengths simultaneously. The vector projection method combines information from the entire spectral range to calculate a single baseline waveform that applies to all wavelength chromatograms, dramatically improving processing efficiency while maintaining accuracy.
Solution Approach 2:
The calculated baseline waveform serves multiple functions across different wavelength chromatograms. A single baseline calculation derived from the three-dimensional data structure provides the baseline for all wavelength-specific chromatograms, making the processing method universal and highly efficient for multi-wavelength analysis.
Data Source
AI summary
Wavelength spectrums of peaks detected on a chromatogram based on observation data to be processed are extracted to create a spectrum set {Sn′} in which the intensity values of the spectrums are normalized (S10, S11). One wavelength spectrum is selected from the set, and a vector of the wavelength spectrum at each point in time of measurement based on the observation data is projected so as to be perpendicular to the vector of the selected spectrum (S12 to S14). The vectors of the wavelength spectrums in the set {Sn′ } are also similarly projected (S15). Consequently, the selected spectrum is erased from the set {Sn′}. The processes from S12 to S16 are repeated until the set {Sn′ } does not include a spectrum, and the obtained signals are added (S17). The signal resulting from the addition is a signal indicating the waveform shape of an unknown baseline. A baseline spectrum is obtained by fitting the signal to a chromatogram at each wavelength obtained from the observation data, and a baseline signal at each wavelength is calculated from the baseline spectrum and the baseline chromatogram. As a result, a baseline can be automatically estimated without setting of a parameter and the like by a user.