Mass Spectrometry Peak Filtering for Faster Compound Identification
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Solution Overview
Problem
Current mass spectrometry methods require significant manpower and time for analyzing compound detection, leading to inefficiencies and increased error likelihood due to human oversight, and training qualified examiners takes 2-3 years.
Innovation Solution
A method for obtaining characteristic peaks using filter parameters from a parameter table, selecting quantitative and qualitative ion pairs, and calculating signal-to-noise ratios, automated by a server with a characteristic peak processing program.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If manual analysis by examiners is used to obtain characteristic peak data, then measurement precision can be maintained through expert judgment, but productivity is significantly reduced and loss of time increases
Solution Approach 1:
The system performs automatic analysis of mass spectrometry data without requiring human examiners. The computer automatically identifies characteristic peaks, calculates signal-to-noise ratios, and generates detection results, making the system self-sufficient and eliminating manual intervention while maintaining high accuracy through algorithmic precision.
Solution Approach 2:
The patent replaces the manual mechanical analysis process with an automated computer-based system. The mechanical/manual operations of examining spectra, identifying peaks, and calculating parameters are substituted with automated software algorithms that process mass spectrometry data rapidly and consistently.
2Measurement precision
If manual analysis is used to ensure accurate identification of characteristic peaks, then measurement precision is maintained, but device complexity increases due to the need for experienced examiners
Solution Approach 1:
The system autonomously performs compound identification by automatically analyzing mass spectrometry data, comparing it against reference databases, and generating detection results. This eliminates the need for trained examiners and reduces device complexity related to human resource requirements while maintaining high identification accuracy through automated algorithms.
Solution Approach 2:
The system uses reference databases containing characteristic peak data and spectral patterns from known compounds. By copying and comparing against these reference patterns, the automated system achieves accurate compound identification without requiring examiners to have extensive training and experience.
3Productivity
If automated processing is implemented to improve productivity, then detection speed increases, but measurement precision may deteriorate due to lack of expert judgment
Solution Approach 1:
The patent replaces manual expert analysis with automated computer algorithms that systematically process mass spectrometry data. The automation maintains measurement precision by using consistent, reproducible algorithms for peak identification and signal-to-noise ratio calculation, eliminating human errors while increasing throughput.
Solution Approach 2:
The system incorporates feedback mechanisms where detection results are continuously validated against reference databases and quality control parameters. The automated system adjusts its analysis based on feedback from signal-to-noise ratio calculations and peak pattern matching, ensuring high accuracy while maintaining rapid processing speeds.
Data Source
AI summary
A method for obtaining characteristic peaks of compounds, wherein one or more characteristic peaks of compounds are obtained from a mass spectrometry file based on a parameter table. The parameter table records a filter parameter set for each compound, and the selection of characteristic peaks for each compound is determined by the filtering rules defined by its own filter parameter set. Another method for obtaining characteristic peaks of compounds is based on the positions of the characteristic peaks obtained from the mass spectrometry file, from which one or more characteristic peaks of compounds are obtained from another mass spectrometry file.