Chromatograph Mass Spectrometer Data Processing Device
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Solution Overview
Problem
Conventional data processing techniques for chromatograph/mass spectrometers struggle to accurately determine the molecular weight of target compounds when only two or three polyvalent ion peaks are present, often leading to accidental matches and difficulty distinguishing true peaks from noise, especially in high molecular weight compound analysis.
Innovation Solution
A chromatograph/mass spectrometer data processing device that includes a polyvalent ion candidate extractor, a mass chromatogram generator, and a candidate determination unit to identify and evaluate polyvalent ion peak candidates by generating mass chromatograms around the retention time of the target compound, allowing for visual inspection or automatic selection of true polyvalent ions, thereby reducing the impact of noise and improving precision.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If deconvolution technique is used on mass spectrum with only two or three polyvalent ion peaks, then molecular weight determination is attempted, but the results are unreliable due to accidental matches and difficulty distinguishing true peaks from noise
Solution Approach 1:
The invention transitions from two-dimensional mass spectrum analysis to three-dimensional analysis by incorporating retention time as an additional dimension. Mass chromatograms are generated by plotting ion intensity against retention time for specific m/z values, allowing true peaks to be distinguished from noise through their characteristic elution profiles rather than relying solely on mass spectral patterns.
Solution Approach 2:
The system performs preliminary extraction of candidate polyvalent ion peaks based on the formula M=n(m+H) before final identification. By pre-selecting peaks that satisfy the mathematical relationship for different valences and generating their mass chromatograms in advance, the system prepares the data structure needed for reliable identification while reducing the complexity of final analysis.
2Device complexity
If conventional deconvolution is applied to mass spectra with few polyvalent ions, then processing is simplified, but the ability to distinguish true peaks from accidental matches and noise is compromised
Solution Approach 1:
The data processing is segmented into distinct functional modules: candidate peak extraction based on the M=n(m+H) formula, mass chromatogram generation for each candidate, and identification based on chromatogram characteristics. This segmentation allows each module to handle specific aspects of the problem, maintaining manageable complexity while achieving high precision through the combination of steps.
3Reliability
If multiple polyvalent ion peaks are required for reliable molecular weight determination, then accuracy improves, but the method becomes ineffective when only two or three peaks are present
Solution Approach 1:
The invention changes the identification parameters from relying on the number of polyvalent ion peaks to relying on the characteristics of mass chromatograms. By evaluating chromatogram shapes, retention times, and intensity profiles, the system can reliably identify true peaks even when only two or three polyvalent ions are present, thus maintaining reliability while improving adaptability to cases with limited peak data.
Data Source
AI summary
If multiple polyvalent ion peak candidates with different valences surmised to be derived from the target compound have been obtained, a mass chromatogram in the vicinity of the retention time of the target compound at the mass-charge ratio m/z of each polyvalent ion peak candidate is generated, and these are overlaid and displayed on the display screen. If the polyvalent ions are derived from the same compound, peaks of similar shape having a peak top near the retention time should appear in multiple mass chromatograms. Therefore, the user can check the displayed mass chromatograms and easily determine whether they reflect a combination of polyvalent ions derived from the target compound (a) or not (b).