Ion Mass Trace Extrapolation for Coalescence-Corrected m/z Accuracy
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Solution Overview
Problem
Mass spectrometry analysis faces errors in determining the mass-to-charge ratio (m/z) values due to coalescence effects, particularly at high ion concentrations, leading to significant deflections and inaccuracies in mass traces, which can result in errors of up to 30 ppm.
Innovation Solution
A method is proposed to measure the mass of ion species by extrapolating the measured masses in the mass trace to zero ion concentration, using regression functions such as linear, quadratic, or cubic functions to compensate for deflection effects, and by partitioning intensity peaks into subsets for enhanced accuracy.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If mass spectrometry analysis is performed at high ion concentrations, then the signal intensity and detection sensitivity are improved, but measurement precision deteriorates due to coalescence effects causing deflections of up to 30 ppm
Solution Approach 1:
The patent applies preliminary action by measuring mass values at multiple ion concentrations before final analysis, then extrapolating to zero concentration to eliminate coalescence effects. This preliminary multi-point measurement approach allows the system to predict and correct for deflections that would occur at higher concentrations, thereby maintaining measurement precision without sacrificing signal intensity.
Solution Approach 2:
The patent changes the parameter of ion concentration across multiple measurements, systematically varying it to observe the relationship between concentration and measured mass. By measuring at different concentration levels and extrapolating to zero concentration, the method isolates and eliminates the coalescence effect parameter, recovering accurate mass values despite high-concentration operating conditions.
2Reliability
If ion concentration is increased to improve signal intensity, then detection sensitivity is improved, but measurement precision deteriorates due to ion coalescence effects
Solution Approach 1:
The patent performs preliminary measurements at multiple ion concentrations to establish the coalescence deflection pattern before conducting final compound identification. This preliminary characterization of concentration-dependent deflection allows accurate mass trace measurement even when operating at higher ion concentrations for improved signal intensity and reliability.
Solution Approach 2:
The method systematically changes ion concentration as a parameter across multiple measurements, enabling the system to separate the effects of concentration from the intrinsic mass values. This parameter variation approach allows recovery of accurate mass traces that are essential for reliable compound identification, while still permitting operation at higher concentrations for improved detection sensitivity.
Data Source
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AI summary
There is provided a method of measuring a mass of an ion species in a mass stream. Where the mass stream is a mass stream emitted from a separation device as a function of a separation parameter, the method comprising: obtaining a mass trace for the ion species, wherein the mass trace comprises a set of intensity peaks, each intensity peak providing a respective measured mass and a respective signal measured by a mass spectrometer; and determining the mass of the ion species as an extrapolation of the measured masses of the set of intensity peaks of the mass trace towards a signal zero.