Two-Dimensional Chromatogram Marker Display for Compound Identification
Find Innovative SolutionsGenerate Solutions
Solution Overview
Problem
In comprehensive two-dimensional chromatograph analyses using a triple quadrupole mass spectrometer, operators face difficulties in identifying targeted compounds due to the large number of MS/MS spectra and the complexity of understanding compound presence and chemical structures from two-dimensional chromatograms.
Innovation Solution
A data processing system that creates a two-dimensional chromatogram with retention times from both columns, allows condition setting for data extraction, and displays markers on the chromatogram for data conforming to specific conditions, enabling intuitive identification of compounds and their retention times.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If comprehensive two-dimensional chromatograph with triple quadrupole mass spectrometer is used for analysis, then separation performance and detection capability are improved, but data complexity and difficulty in identifying targeted compounds increase
Solution Approach 1:
The patent segments the complex data processing task into distinct functional modules: a chromatogram creation unit that generates two-dimensional chromatograms from raw data, a condition setting unit that defines extraction criteria, and a data extraction unit that identifies and extracts compounds matching the conditions. This segmentation transforms the overwhelming complex data into manageable, visually representable chromatograms with specific extraction conditions applied.
Solution Approach 2:
The patent introduces an intermediary data processing system that acts as a mediator between the triple quadrupole mass spectrometer and the operator. This system automatically processes the complex spectral data, creates two-dimensional chromatograms, and extracts compounds based on predefined conditions, thereby bridging the gap between the instrument's high-capacity data generation and the operator's need for simplified interpretation.
2Measurement precision
If comprehensive two-dimensional chromatograph is used to separate components, then separation performance is dramatically improved, but time required to identify and analyze compounds increases
Solution Approach 1:
The patent implements preliminary action by pre-defining extraction conditions (such as mass-to-charge ratios, retention time windows, and intensity thresholds) before analyzing the chromatogram data. The data extraction unit then automatically applies these pre-set conditions to rapidly identify and extract compounds of interest, eliminating the need for manual inspection of each peak and significantly reducing analysis time.
Solution Approach 2:
The patent replaces the manual mechanical process of visually inspecting and identifying compounds in complex chromatograms with an automated computational system. The data extraction unit uses algorithmic processing to automatically compare spectral data against predefined conditions, extract matching compounds, and present results in a structured format, thereby substituting time-consuming manual analysis with efficient automated computation.
3Ease of manufacture
If two-dimensional chromatogram is created to show separation state, then visualization of separation is improved, but ease of identifying specific compounds and their retention times deteriorates
Solution Approach 1:
The patent extracts specific compound information from the complex two-dimensional chromatogram by applying predefined extraction conditions. The data extraction unit identifies compounds that match the conditions (such as specific mass-to-charge ratios or retention time ranges) and extracts their retention times and other relevant data, presenting them in a simplified format that is easy to interpret while maintaining the comprehensive visualization of the two-dimensional chromatogram.
4Reliability
If large number of MS/MS spectra are collected for comprehensive analysis, then detection capability is improved, but difficulty in understanding compound presence and chemical structures increases
Solution Approach 1:
The patent changes the parameters used for data presentation by transforming the raw MS/MS spectral data into a two-dimensional chromatogram format with extracted compound information. Instead of presenting operators with thousands of individual spectra that are difficult to interpret, the system reorganizes the data based on retention times, mass-to-charge ratios, and intensity parameters, presenting compounds that match predefined conditions in a structured, easy-to-understand format while maintaining comprehensive detection capability.
Data Source
AI summary
A two-dimensional chromatogram creator creates a two-dimensional chromatogram based on data collected by a comprehensive two-dimensional GC/MS analysis. An extraction condition conformity determiner determines whether or not each MS/MS spectrum obtained through the analysis conforms to a compound extraction condition previously stored in a storage section, such as the presence of a specific peak on the MS/MS spectrum. Each spectrum which conforms to the condition is extracted. This spectrum is most likely to reflect a partial structure of a compound in which an analysis operator is interested. Accordingly, a condition conformity information superposing displayer displays a marker whose appearance varies according to the compound extraction condition, at a position corresponding to the retention time of the extracted spectrum on the two-dimensional chromatogram. On this two-dimensional chromatogram, the analysis operator can intuitively understand whether or not the compound of interest is present and where this compound is located.