Peak Tracking Device Using Bayesian Inference for Chromatogram Analysis
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Solution Overview
Problem
In the synthesis of large molecular weight drugs like nucleic acid and peptide drugs, by-products with similar structures pose challenges in peak tracking due to similar optical spectra and MS spectra shapes, making it difficult to identify unique chromatograms and requiring extensive labor, even with peak area value methods.
Innovation Solution
A peak tracking device that includes a chromatogram acquirer, a score calculator to calculate belonging probabilities for each peak using Bayesian inference, and a score displayer to provide users with useful information for identifying peaks in chromatograms.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Ease of operation
If optical spectrum similarity is used for peak tracking, then peak identification is simplified, but peak tracking accuracy deteriorates for substances with similar structures
Solution Approach 1:
The patent transitions from using optical spectrum similarity to using MS spectrum shape similarity as the identification parameter. This parameter change enables effective discrimination of peaks for substances with similar structures by focusing on the unique shape characteristics of MS spectra rather than optical properties, thereby maintaining peak tracking accuracy for analogues while simplifying the identification process.
Solution Approach 2:
The patent employs a computational approach using MS spectrum shape comparison that does not require additional physical measurements or complex instrumentation. The method uses readily available MS data and applies shape similarity calculations, providing a cost-effective solution that eliminates the need for elaborate experimental setups while achieving accurate peak tracking.
2Measurement precision
If MS spectrum shape similarity is used for peak tracking, then peak identification accuracy is improved, but the complexity of finding unique m/z values increases
Solution Approach 1:
The patent extracts and utilizes only the shape information from MS spectra, separating this useful characteristic from the complex task of finding unique m/z values. By focusing exclusively on shape similarity rather than requiring identification of unique mass-to-charge ratios, the method simplifies the analytical approach while maintaining high peak tracking accuracy for substance identification.
Solution Approach 2:
The MS spectrum shape similarity method serves multiple functions simultaneously: it provides peak tracking capability, substance identification, and discrimination of analogues all through a single approach. This universal method eliminates the need for separate procedures to find unique m/z values, reducing overall method complexity while achieving comprehensive peak tracking accuracy.
3Ease of operation
If peak area value method is used for peak tracking, then analysis is simplified, but peak tracking accuracy deteriorates for substances with similar structures
Solution Approach 1:
The patent changes the identification parameter from peak area value to MS spectrum shape similarity. This parameter change maintains analytical simplicity while dramatically improving peak tracking accuracy for substances with similar structures, as shape characteristics provide unique identifiers that area values cannot distinguish.
Data Source
AI summary
A peak tracking device includes a chromatogram acquirer that acquires chromatograms based on measurement data pieces obtained from measurements by an analyzer in accordance with analysis condition data pieces, a score calculator that calculates score data based on a belonging probability, the probability being calculated for each peak appeared in each chromatogram to belong to one of substances included in a sample, and a score displayer that displays on a display the score data calculated by the score calculator.