Profile-Mode Spectral Library Search for Accurate Compound Identification
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Solution Overview
Problem
Conventional Mass Spectrometry (MS) peak detection and centroiding methods suffer from mass accuracy errors, peak integration errors, isotope abundance errors, loss of linear additivity, nonlinear operation, and instrument-to-instrument variability, leading to unreliable data processing and analysis, especially in complex samples and libraries created in centroid mode.
Innovation Solution
The approach involves acquiring and processing mass spectral data in profile mode, leveraging accurate mass and spectral calibration, and using modern computational methods for parallel processing to perform efficient library searches and mixture analysis, thereby avoiding centroiding and enhancing data integrity and accuracy.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Ease of operation
If conventional peak detection and centroiding methods are used, then data processing is simplified, but mass accuracy errors, peak integration errors, and isotope abundance errors occur
Solution Approach 1:
The patent extracts and eliminates the centroiding step from the data processing workflow. By working directly with profile mode data instead of converting to centroid mode, the method removes the source of mass accuracy errors, peak integration errors, and isotope abundance errors while maintaining computational feasibility through optimized algorithms.
Solution Approach 2:
The patent inverts the conventional approach by not performing centroiding conversion. Instead of converting profile data to centroid data and then processing, the method processes the profile data directly, thereby preserving all original information and avoiding the errors introduced by centroiding.
2Productivity
If centroid mode is used for library creation, then search processing is faster, but data integrity and accuracy are compromised
Solution Approach 1:
The patent performs preliminary optimization by developing efficient algorithms and data structures that enable fast processing of profile mode data. This preliminary computational preparation allows the system to maintain both high speed and high accuracy simultaneously, eliminating the need to choose between centroid mode speed and profile mode accuracy.
3Measurement precision
If profile mode data is used instead of centroid mode, then mass accuracy and data integrity are improved, but computational complexity increases
Solution Approach 1:
The patent changes the computational parameters and algorithms used for processing profile mode data. By optimizing the mathematical approaches and data structures, the method reduces the computational burden of working with full profile data, making it feasible to process and search without converting to centroid mode.
4Quantity of substance
If conventional centroiding is applied, then data storage is reduced, but information loss and nonlinear operation occur
Solution Approach 1:
The patent segments the mass spectral data into meaningful regions or features that can be processed efficiently without full centroid conversion. This segmentation allows the system to work with compressed or summarized representations of profile data that retain essential information while reducing storage requirements.
Data Source
AI summary
A method, mass spectrometer and computer readable medium for acquiring mass spectral data; comprising acquiring mass spectral data for a sample in a profile mode; computing spectral loadings from the acquired mass spectral data; operating with the spectral loadings and a mass spectral library spectrum in profile mode to calculate a search score for a library compound; and reporting search scores indicating the likelihood of library compounds being present in the sample. A regression analysis is performed to estimate the relative concentrations of possible compounds. The method can be implemented in the form of a server located amongst networks, such as the worldwide web, computers, various devices, and MS instruments. Users of the method, while waiting for results, are exposed to advertising. The advertising is selected to be relevant to the compounds being analyzed. Users of the method are provided with a subscription to updates in the library.