Mass Spectrum Peak Grouping for Polymer Series Identification
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Solution Overview
Problem
Current mass spectrometry methods face challenges in accurately identifying and specifying polymer series based on mass spectra, particularly for polymers with varying degrees of polymerization, as existing techniques like Kendrick Mass Defect Analysis struggle to effectively group and distinguish peaks representing the same polymer series.
Innovation Solution
A mass spectrum processing device and method that calculates Kendrick mass and mass defect values, generates plots such as KMD and RKM-KMD plots, and groups peaks based on permissible ranges to facilitate the identification of polymer series by displaying peak points in coordinate systems defined by RKM and NKM or KMD axes, allowing for the visualization and separation of polymers with the same monomer units and end groups.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If Kendrick Mass Defect Analysis is used to analyze mass spectra of polymers, then polymer series can be identified, but peaks representing the same polymer series cannot be effectively grouped and distinguished
Solution Approach 1:
The patent transforms the one-dimensional mass spectrum data into two-dimensional visualization by plotting NKM (nominal Kendrick mass) on the x-axis and RKM (remainder of Kendrick mass) on the y-axis. This dimensional transformation allows peaks representing the same polymer series to align horizontally at the same RKM value, making them easily distinguishable and groupable while maintaining accurate polymer series identification.
Solution Approach 2:
The patent segments the mass spectrum analysis by introducing the RKM parameter that divides peaks into distinct horizontal groups based on their remainder values. Each horizontal line at a specific RKM value represents a separate polymer series, effectively segmenting the complex spectrum into manageable, identifiable groups that can be analyzed independently.
2Adaptability or versatility
If multiple polymers with different degrees of polymerization are analyzed, then comprehensive polymer characterization is achieved, but peak complexity increases making specification difficult
Solution Approach 1:
By plotting NKM versus RKM, the patent creates a two-dimensional display where the vertical position (RKM) remains constant for all members of a polymer series regardless of degree of polymerization. This allows comprehensive analysis of multiple polymers while maintaining visual simplicity, as each polymer series forms a distinct horizontal pattern rather than scattered points.
Solution Approach 2:
The patent merges the mass information (NKM) and the characteristic remainder information (RKM) into a single coordinated display system. This combining of two mass parameters allows simultaneous visualization of multiple polymer series with different degrees of polymerization, where each series is identified by its unique RKM value while showing the progression of polymer chains through NKM values.
Data Source
AI summary
Peak determination is executed with respect to the mass spectrum of a sample to generate a peak list. For each of the plurality of peaks contained in the peak list, a Kendrick mass (KM) of a designated monomer is calculated. An RKM is calculated, the RKM being a fractional part of a value obtained by dividing the KM by the integer mass of the monomer, or a remainder of dividing a nominal Kendrick mass (NKM) by the integer mass of the monomer. A plurality of peaks contained in the peak list and satisfying a grouping condition, including the permissible range of the RKM of the starting point peak, are grouped.