Polymer Mass Spectrum Difference Plot for Clear KMD Comparison
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Solution Overview
Problem
Existing methods struggle to clearly identify differences between two mass spectra of polymer samples, particularly in Kendrick mass defect (KMD) plots, due to overlapping elements, making it difficult to understand chemical changes or compare synthesis methods.
Innovation Solution
A new plot is generated by calculating a numerical value array representing the difference between peak arrays from two mass spectra, using a coordinate system defined by nominal Kendrick mass and Kendrick mass defect, with elements in the plot representing differences in size, brightness, or color to emphasize variations.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Ease of operation
If two KMD plots generated from two mass spectra are drawn on the same coordinate system, then comparison of the two mass spectra is enabled, but the two groups of elements entirely or partially overlap each other, resulting in difficulty in understanding the difference between the two KMD plots
Solution Approach 1:
The patent introduces a new dimension to the coordinate system by adding a third axis (Z-axis) that represents the difference in intensity or abundance between the two mass spectra. This transforms the traditional 2D KMD plot into a 3D difference plot, allowing simultaneous display of both spectra while clearly visualizing their differences through the elevated or depressed positions of peaks along the Z-axis, thereby resolving the overlap problem while maintaining comparability
2Loss of information
If two KMD plots are separately created and compared, then overlap is avoided, but it becomes difficult to understand the difference between the two KMD plots
Solution Approach 1:
The patent merges two separate KMD plots into a single integrated difference plot by superimposing them on the same coordinate system while using visual differentiation techniques such as color coding, transparency adjustments, and the addition of a difference intensity axis. This combination allows direct visual comparison of differences without requiring separate plot analysis, thereby improving ease of operation while maintaining clear difference identification
Data Source
Figure 1
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Figure 3~4
AI summary
A first peak list (54) is generated based on a mass spectrum of a first polymer sample, and a second peak list (56) is generated based on a mass spectrum of a second polymer sample. Based on the first peak list (54) and the second peak list (56), a numerical value array (a differential value array, a ratio array) showing a difference between the peak lists (54, 56) is calculated. Based on the numerical value array and a correlated m/z array corresponding to the numerical value array, a KMD plot (64) and an RKM plot (66) are generated as a difference plot.