Mass Spectrum Peak Validation Using Parameter Perturbation
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Solution Overview
Problem
Mass spectrometry techniques face challenges in accurately resolving and characterizing ionic species due to the finite accuracy of the methods, leading to convolved peaks in mass spectra, which can result in errors in identifying ionic species and their relative abundances.
Innovation Solution
The method involves using a regularized inversion algorithm with adjustable parameters to generate multiple perturbed mass spectra from an initial mass spectrum. By comparing these perturbed spectra with the initial spectrum, spurious peaks are identified as those that are not invariant to changes in the algorithm's parameters.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If regularized inversion algorithms are applied to de-convolve peaks in mass spectra, then resolution and ability to distinguish adjacent ionic species is improved, but spurious peaks are introduced that lead to identification errors
Solution Approach 1:
The patent applies preliminary action by performing parameter perturbation analysis before final peak identification. Multiple perturbed mass spectra are generated with varied algorithm parameters, and peaks that consistently appear across all perturbations are identified as genuine. This preliminary filtering step prevents spurious peaks from being reported, while preserving true peaks that are invariant to parameter changes.
Solution Approach 2:
The patent implements feedback by using the results of parameter perturbation to validate peak authenticity. The system generates perturbed spectra, compares them with the original, and uses this feedback loop to identify which peaks are robust to parameter changes. This feedback mechanism allows the system to distinguish genuine peaks from algorithm-induced artifacts, resolving the contradiction between resolution improvement and identification reliability.
2Reliability
If multiple perturbed mass spectra are generated and compared to identify spurious peaks, then identification reliability is improved, but processing time and computational complexity increase
Solution Approach 1:
The patent applies partial action by generating a limited number of perturbed mass spectra (typically 2-5) rather than exhaustively sampling all possible parameter combinations. This partial sampling is sufficient to identify spurious peaks while avoiding excessive computational burden. The method uses just enough perturbations to achieve reliable spurious peak identification without unnecessary time consumption.
Data Source
AI summary
There is provided a method of identifying spurious peaks in a mass spectrum produced from a time-varying transient signal detected in a mass spectrometer. The method comprises the steps of generating, using a regularized inversion algorithm having one or more adjustable parameters, a first mass spectrum from the time-varying transient signal, according to a first set of values of said one or more adjustable parameters. Generating, using the regularized inversion algorithm, one or more perturbed mass spectra from the transient signal, according to one or more respective perturbed versions of the first set of values. Identifying one or more spurious peaks in the first mass spectrum by comparing the first mass spectrum with at least one of the perturbed mass spectra. There are also provided corresponding systems and computer readable media.