Kendrick Mass Defect Plotting for Polymer Degree of Polymerization
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Solution Overview
Problem
Mass spectrometry data analysis of specimens with two repeat units having similar compositions is challenging due to close proximity of Kendrick mass defects, making it difficult to comprehend the distribution of the degree of polymerization.
Innovation Solution
A mass spectrometry data analysis method involving Kendrick mass conversion processes and degree-of-polymerization computation to plot the degree of polymerization of each repeat unit on two-dimensional coordinates, allowing for clear visualization and comprehension of the distribution regardless of the similarity of the repeat units.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Ease of operation
If Kendrick mass conversion is performed using a single reference structure, then the analysis is simple and straightforward, but it becomes difficult to distinguish and comprehend the distribution of degree of polymerization when two repeat units have similar compositions
Solution Approach 1:
The patent divides the analysis into two separate Kendrick mass conversion processes: one using reference structure A and another using reference structure B. This segmentation allows the degree of polymerization of each repeat unit to be calculated and visualized separately on the two-dimensional plot, resolving the information loss that occurs when using a single reference structure for specimens with similar-composition repeat units
Solution Approach 2:
The patent transitions from traditional one-dimensional Kendrick mass plots to a two-dimensional coordinate system where the horizontal axis represents degree of polymerization of repeat unit A (nA) and the vertical axis represents degree of polymerization of repeat unit B (nB). This dimensional change enables clear distinction and comprehension of polymer distribution even when repeat units have similar compositions
2Ease of manufacture
If conventional Kendrick mass plot methods are used, then the method is well-established and easy to implement, but it cannot clearly visualize the degree of polymerization distribution for specimens with two similar repeat units
Solution Approach 1:
The patent changes the parameters used in Kendrick mass conversion by performing the conversion twice with different reference structures (A and B). It then uses the resulting Kendrick mass defects (KMDA and KMDB) to calculate degree of polymerization values (nA and nB) that are plotted on a two-dimensional coordinate system. This parameter change enables precise visualization of degree of polymerization distribution while maintaining ease of implementation through systematic application of the conversion process
Data Source
AI summary
A mass spectrometry data analysis method for analyzing a specimen having a composition where two different reference chemical structures A and B that are each repeated, includes acquiring exact mass information of each peak in a mass spectrum of the specimen by mass spectrometry, acquiring Kendrick mass defect information DA and DB where a decimal number part has been extracted from mass information obtained by performing Kendrick mass conversion computation processing on exact mass information of each peak, acquiring mass defect information dB and dA where a decimal number part has been extracted from mass information of B based on A and A based on B of the reference chemical structures A and B, calculatingnA=DB/dA,nB=DA/dB regarding DA, DB, dA, and dB, and obtaining degree-of-polymerization information nA and nB, and displaying plots corresponding to each peak on two-dimensional coordinates where nA and nB are axes.