Neutral Mass Spectrum Alignment Across Multiple Charge States
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Solution Overview
Problem
Current mass spectrometry methods struggle to accurately identify and confirm molecular weight peaks of large molecules due to their spread across multiple charge states, complicated by isotopes and adducts, leading to time-consuming manual processes and artifacts in peak identification.
Innovation Solution
A system and method that converts a range of sequential charge states in a mass spectrum to neutral mass spectra, aligning them by neutral mass to confirm the presence of molecular weight peaks through 3D heat maps and overlaid intensity versus MW spectra.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If multiple sequential charge states are analyzed to confirm molecular weight peaks, then measurement precision is improved, but analysis time increases significantly
Solution Approach 1:
The patent combines multiple charge state spectra into a single composite spectrum by aligning them according to their neutral mass values. This merging process allows peaks from different charge states to be superimposed, providing confirmatory evidence for molecular weight identification without requiring manual inspection of each charge state separately.
Solution Approach 2:
The patent generates a composite spectrum that copies and aligns peak patterns from multiple charge states. By creating this replicated view where the same neutral mass peaks appear across different charge state contributions, the system enables rapid visual confirmation without time-consuming manual analysis of individual charge states.
2Device complexity
If spectral data from multiple charge states are processed independently, then device complexity is reduced, but information utilization is insufficient
Solution Approach 1:
The patent introduces a new dimension for organizing spectral data by arranging charge state contributions along one axis and neutral mass along another. This dimensional transformation allows the system to maintain relative simplicity while capturing cross-charge state correlations, as peaks that appear at the same neutral mass position across multiple charge states provide confirmatory information.
3Reliability
If manual peak confirmation is performed by interrogating multiple charge states, then measurement reliability is improved, but productivity decreases
Solution Approach 1:
The patent creates a composite spectrum that replicates peak information from multiple charge states in a single visual representation. This copying approach maintains the reliability of manual confirmation by preserving the ability to verify peaks across charge states, while dramatically improving productivity by eliminating the need for iterative zooming and manual interrogation.
Solution Approach 2:
The patent performs preliminary alignment and combination of charge state spectra before the user needs to analyze the data. By pre-processing the spectral information to organize peaks by neutral mass and superimpose confirmatory patterns, the system eliminates time-consuming manual operations while maintaining reliable peak confirmation.
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
Facilitates efficient and automated confirmation of molecular weight peaks, reducing manual effort and improving accuracy by aligning spectral data across charge states, even in low signal-to-noise conditions.
Implementation Method 1
an ion source device to ionize at least one molecule of a sample, producing an ion beam
Data Source
AI summary
At least one molecule is ionized and a mass spectrometer mass analyzes an m/z range, producing an m/z mass spectrum. A range of N sequential charge states is received. A copy of the m/z mass spectrum is created for each of the N charge states, producing N m/z spectra. Each spectrum of the N spectra is converted to a neutral mass mass spectrum using a different charge state of the N charge states, producing N neutral mass mass spectra. The N neutral mass mass spectra are aligned by neutral mass. When two or more spectra of the N neutral mass mass spectra corresponding to two or more different and sequential charge states include a neutral mass peak above a predetermined intensity threshold at a neutral mass value within a predetermined neutral mass tolerance, the neutral mass value is identified as a neutral mass of the at least one molecule.