Mass Spectrometry Peak-Based Charge Deconvolution for Reliable Mass Estimation
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Solution Overview
Problem
Conventional charge deconvolution methods in mass spectrometry face issues such as the inclusion of artefacts, high computational complexity, memory requirements, and unpredictable convergence times, along with difficulties in optimizing parameter conditions, especially when analyzing high molecular compounds like antibodies.
Innovation Solution
A data processing method involving peak detection, approximate mass calculation, class selection based on likelihood, and estimated mass calculation, which avoids artefacts by focusing on the principle that mass equals m/z value multiplied by the correct number of charges, reducing complexity and memory usage.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If conventional charge deconvolution methods are used to estimate monoisotopic mass and isotopic envelope, then mass estimation capability is improved, but artefacts are included in the processing result
Solution Approach 1:
The invention extracts only the necessary information (m/z values and charge numbers) from the mass spectrum to calculate approximate masses, discarding the complex model-based processing that generates artefacts. By taking out only the essential calculation elements and eliminating the complex deconvolution algorithms, the method achieves reliable mass estimation without artefact contamination.
2Measurement precision
If complex computation processing is performed for charge deconvolution, then mass estimation accuracy is improved, but high-capacity memory is required
Solution Approach 1:
The invention replaces complex, memory-intensive computational models with simple, disposable calculations. Instead of maintaining complex data structures and models in memory, the method performs straightforward multiplication operations (m/z × charge number) that require minimal memory resources, achieving the same estimation accuracy with vastly reduced memory requirements.
3Measurement precision
If complex computation processing is performed for charge deconvolution, then mass estimation accuracy is improved, but processing time becomes unpredictable
Solution Approach 1:
The invention performs preliminary determination of the charge number range before detailed mass calculation. By pre-establishing the expected charge numbers and their corresponding m/z ranges, the method creates a structured framework that guides subsequent calculations, making the processing time predictable and manageable while maintaining accurate mass estimation.
4Adaptability or versatility
If conventional charge deconvolution algorithms are used, then comprehensive mass analysis is achieved, but parameter optimization becomes difficult
Solution Approach 1:
The invention simplifies parameter optimization by changing from complex model parameters to basic physical parameters (m/z values and charge numbers). The method allows users to easily adjust the charge number range and mass-to-charge ratio intervals without needing to optimize complex algorithm parameters, making the system both comprehensive and easy to operate.
Data Source
AI summary
A peak-information acquirer detects peaks in a m/z spectrum based on mass spectrometry data acquired by a measurement section and collects peak information including m/z values of the peaks. An approximate-mass calculator calculates approximate masses by multiplying the m/z value of each peak by each of the numbers of charges within an expected charge-number range determined beforehand. A class selector determines, for a plurality of approximate masses, the frequency of each approximate mass or each class having a predetermined mass width as a likelihood of the approximate mass and selects an approximate mass or a class estimated to be highly reliable based on the likelihood. An estimated-mass calculator calculates an estimated mass of a compound corresponding to an approximate mass included in one or more approximate masses or classes selected, based on the peak information and the number of charges of the corresponding peak used for calculating that approximate mass.