Iterative DIA Mass Spectrometry Data Reanalysis
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Solution Overview
Problem
Current tandem mass spectrometry methods, including Data Independent Acquisition (DIA) techniques like SWATH acquisition, are not capable of confirming or determining multiple hypotheses about a sample without requiring additional experiments, limiting their ability to provide unbiased and comprehensive analysis.
Innovation Solution
A system and method that utilizes semantic searching and re-analysis of DIA tandem mass spectrometry data to identify and quantify known compounds, automatically generating lists of related compounds without re-analyzing the sample, by dividing the mass-to-charge ratio range into precursor ion mass selection windows and comparing product ions from spectral libraries or databases to measured spectra.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Adaptability or versatility
If traditional tandem mass spectrometry methods are used to identify compounds, then compound identification can be achieved, but multiple hypotheses cannot be confirmed without performing additional experiments
Solution Approach 1:
The patent performs preliminary analysis of the mass spectrometry data to identify all detectable compounds and generate multiple hypotheses in advance. By预先 analyzing the complete dataset without preconceived limitations, the system can later confirm or refute multiple hypotheses using the same data, eliminating the need for additional experiments.
Solution Approach 2:
The patent enables a single mass spectrometry experiment to serve multiple functions: identifying unknown compounds, confirming presence/absence hypotheses, and determining relative quantities. This multi-functional approach allows one dataset to address multiple research questions that traditionally would require separate experiments.
2Quantity of substance
If Data Independent Acquisition (DIA) method is used to collect complete data, then comprehensive analysis is possible, but the data cannot be reanalyzed to confirm multiple hypotheses
Solution Approach 1:
The patent introduces dynamic, iterative analysis of the DIA data where the system can be reanalyzed with different hypotheses and criteria. The analysis process is made flexible and adaptable, allowing researchers to test multiple hypotheses against the same comprehensive dataset without being constrained by the original analysis parameters.
Solution Approach 2:
The patent performs preliminary identification of all compounds present in the sample from the DIA data before attempting to confirm specific hypotheses. This preliminary comprehensive identification creates a foundation that enables subsequent hypothesis testing without requiring additional experimental data collection.
3Productivity
If iterative reanalysis of DIA data is performed to confirm multiple hypotheses, then time efficiency is improved, but sample quantity remains limited
Solution Approach 1:
The patent enables continuous useful action by allowing the same limited sample data to be reanalyzed iteratively for multiple hypotheses. Instead of consuming additional samples for each hypothesis test, the system continuously extracts new information from the existing dataset through multiple rounds of analysis with different hypotheses and parameters.
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
This approach significantly reduces the time required to confirm or determine multiple hypotheses, allowing for analysis of limited samples and enabling iterative analysis to confirm or determine multiple hypotheses from the same data set, improving the efficiency and comprehensiveness of sample analysis.
Implementation Method 1
the tandem mass spectrometer divides an m/z range of an ion beam into two or more precursor ion mass selection windows, and selects and fragments the two or more precursor ion mass selection windows
Implementation Method 2
The ion source receives the plurality of compounds from the separation device and ionizes the plurality of compounds, producing an ion beam of precursor ions
Data Source
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AI summary
A plurality of measured product ion spectra are produced using a DIA tandem mass spectrometry method. One or more product ions are retrieved from a spectral library of known compounds or one or more theoretical product ions are calculated for the known compounds of a database. The one or more product ions or one or more theoretical product ions for each known compound are compared to the measured product ion spectra to identify one or more known compounds in the sample. A database of related known compounds is searched using one or more known compounds, producing one or more matching related compounds and one or more product ions for each related compound. The one or more product ions for each related compound are compared to the measured product ion spectra to identify one or more related compounds in the sample.