Mass Spectrum Concordance Mapping for Contaminated Sample Identification
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Solution Overview
Problem
Conventional search apparatuses struggle to determine the presence of a known compound in a sample when numerous contaminants are present, as the peak indicating the compound is often buried among other peaks, leading to a low concordance ratio and difficulty in identifying the compound.
Innovation Solution
A content determination assistance system that records characteristic mass spectrum data of known compounds, acquires and extracts corresponding mass spectra from current samples, and outputs a concordance degree based on the similarity and intensity of mass spectra, enhancing the reliability of detecting the known compound even in the presence of contaminants.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Reliability
If pyrolysis GC/MS analysis is performed on a sample containing contaminants, then mass spectra data is obtained, but the peak indicating the presence of the target compound is buried among peaks of other compounds
Solution Approach 1:
The invention segments the complex mass spectrum into multiple two-dimensional maps by dividing the mass-to-charge ratio (m/z) range into several segments. Each segment creates a separate mass spectrum map, allowing the target compound's peak to be visualized and identified without being obscured by contaminants. This segmentation transforms the overwhelming three-dimensional data (time, m/z, intensity) into multiple manageable two-dimensional representations.
Solution Approach 2:
The invention introduces a new dimension by creating two-dimensional mass spectrum maps with time on one axis and mass-to-charge ratio (m/z) on the other axis, with peak intensity represented as height. This dimensional transformation allows users to visually distinguish target compound peaks from contaminant peaks by their unique temporal and mass characteristics, solving the problem of peak burial in complex mixtures.
2Measurement precision
If conventional search apparatus compares combined mass spectra to identify compounds, then identification is possible for clean samples, but determination becomes difficult when contaminants are present
Solution Approach 1:
The invention performs preliminary action by pre-calculating and storing reference two-dimensional mass spectrum maps for target compounds before sample analysis. During actual analysis, these pre-prepared reference maps are compared with the sample's mass spectrum maps, enabling rapid and reliable identification without being affected by contaminants. This preliminary preparation of reference data significantly improves determination reliability.
Solution Approach 2:
The invention creates simplified two-dimensional copies of the complex mass spectrum data by generating mass spectrum maps that represent the essential characteristics (time, m/z, intensity) in a condensed visual format. These copied representations make it easier to compare sample data with reference data, improving measurement precision even in the presence of contaminants.
3Loss of information
If all mass spectra data from pyrolysis GC/MS analysis is used for comparison, then comprehensive analysis is achieved, but the complexity of data processing increases
Solution Approach 1:
The invention segments the comprehensive mass spectrum data into multiple two-dimensional maps by dividing the m/z range into segments. This segmentation maintains all essential information from the original data while organizing it into a structured format that is easier to process and compare. Each segment map preserves the temporal and mass characteristics needed for accurate compound identification.
Solution Approach 2:
The invention transforms the complex three-dimensional mass spectrum data (time, m/z, intensity) into two-dimensional maps by projecting the data onto a time-m/z plane with intensity represented as peak height. This dimensional reduction simplifies data processing and visualization while retaining all critical information needed for compound identification and comparison.
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
The system effectively assists users in determining the presence of a known compound by selectively extracting high-intensity mass spectra with high similarity to characteristic spectra, providing a clear indication of the compound's presence and reliability of the result.
Implementation Method 1
a type of the compound can be identified from a chromatogram obtained from pyrolysis GC/MS analysis of a sample
Data Source
AI summary
There is provided a content determination assistance system capable of efficiently assisting in identifying a mixture that is highly likely to be contained in a sample. The content determination assistance system records characteristic mass spectrum data for each of known compounds. The content determination assistance system extracts the corresponding current-sample mass spectrum from the current-sample mass spectrum data, and detects a high intensity mass spectra from the corresponding current-sample mass spectrum. The content determination assistance system outputs a degree of concordance in the mass spectrum between a known compound subject to determination and a current sample using the characteristic mass spectrum and the high intensity mass spectrum.