Mass Analysis Data Analyzing Apparatus for Multivalent Ion Deconvolution
Find Innovative SolutionsGenerate Solutions
Solution Overview
Problem
Current mass analysis methods require skilled operators to accurately identify the mass of target compounds by deducing components added or desorbed during ionization, which is challenging due to variable ion addition and desorption reactions, and can lead to incorrect valence settings and prolonged analysis times.
Innovation Solution
A method and apparatus that automatically detect isotopic clusters, determine valences, extract candidate m/z values for added or desorbed components, evaluate their validity, and deduce the target compound's mass without user input, using a time-of-flight mass spectrometer and electrospray ionization source.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If manual deconvolution process is used to identify target compound mass, then analysis accuracy can be achieved, but operator expertise is required and analysis time is prolonged
Solution Approach 1:
The system performs automatic deconvolution analysis without requiring operator intervention. The data processing unit automatically detects isotopic clusters, determines valences, extracts candidate m/z values for added/desorbed components, evaluates their validity, and deduces the target compound mass, enabling the system to serve itself and eliminate manual analysis steps
Solution Approach 2:
The system performs preliminary detection and deduction of isotopic clusters and their valences before the main deconvolution process. By pre-identifying the valence of each isotopic cluster and extracting candidate components in advance, the system prepares the data structure needed for rapid automatic deconvolution, reducing the time required for mass identification
2Measurement precision
If manual deconvolution process is used to identify target compound mass, then accurate results can be obtained, but operator skill level must be high
Solution Approach 1:
The system automatically performs all deconvolution steps including isotopic cluster detection, valence determination, candidate component extraction, validity evaluation, and mass deduction. This self-service capability eliminates the need for operator expertise in complex deconvolution procedures while maintaining high accuracy
Solution Approach 2:
The patent replaces the manual mechanical process of operator-based deconvolution with an automated computational system. The data processing unit uses algorithms to perform mathematical operations on mass spectrum data, substituting human cognitive and manual operations with automated computational mechanisms that achieve the same analytical goals
3Reliability
If trial-and-error operations are performed in deconvolution, then correct valence setting can be achieved, but productivity is reduced
Solution Approach 1:
The system uses feedback mechanisms to automatically evaluate the validity of candidate m/z values for added or desorbed components. By comparing detected isotopic clusters with theoretical expectations and iteratively refining valence assignments, the system achieves reliable valence settings without requiring multiple manual trial-and-error attempts, thereby improving both reliability and productivity
Solution Approach 2:
The patent replaces the trial-and-error mechanical process with an automated computational validation system. The data processing unit systematically evaluates candidate valence settings against the detected mass spectrum data, using algorithms to determine the most probable correct assignment, thereby eliminating the need for repeated manual attempts and significantly improving analysis throughput
Applied Scientific Principles
This section explains which scientific principles are used to turn an abstract innovation direction into a practical engineering solution.
Function Achieved in This Case
Enables accurate and efficient mass analysis by automating the identification of added or desorbed components, reducing the need for user expertise and minimizing trial-and-error operations, resulting in reliable and reproducible results with enhanced throughput.
Implementation Method 1
An atmospheric pressure ionization interface is used to ionize and mass analyze a liquid sample or components to be analyzed in an eluate which have been separated by a liquid chromatograph. Typical and known atmospheric pressure ionization methods include an electro spray ionization (ESI) method
Implementation Method 2
it relates to a mass analysis data analyzing method and a mass analysis data analyzing apparatus for analyzing and processing mass spectrum data collected by a mass analysis
Data Source
AI summary
The present invention aims at providing a method and apparatus for analyzing a mass spectrum on which multivalent ion peaks originating from a target compound appear, and calculating the mass of the target compound. First, each peak on the mass spectrum is analyzed to detect isotopic clusters, and the valence and the representative point (m/z value) of each isotopic cluster are obtained (S1 through S3). Since the range of the m/z value of the component which is added to or desorbed from the compound is limited, by using this factor, the isotopic clusters originating from the same compound are deduced. By combining the deduced isotopic clusters, the candidates for the m/z value of the added/desorbed component are deduced (S5). Among the plurality of selected candidates, clearly abnormal candidates are eliminated by using a plurality of conditions such as the degree of distribution of the m/z values and the similarity of the relative intensities of the representative points of the isotopic clusters (S6 through S9). The candidate having the smallest distribution of m/z values or the candidate having the highest similarity of the relative intensities of the representative points is finally selected. After the m/z value of the added/desorbed component is determined, the mass of the compound is calculated (S10 through S16).