Mass Spectrometer Self-Calibration Without External Calibrants
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Solution Overview
Problem
Existing mass spectrometers face challenges in calibrating high-resolution mass spectral data due to the need for intrinsic or extrinsic calibrants, which can cause interference, increase complexity and cost, and result in loss of analyte data during calibration checks.
Innovation Solution
A method of self-calibrating mass spectrometers by matching mass to charge ratios with a reference set of elemental compositions, adjusting calibration parameters to reduce errors, without relying on internal or external calibrants, using a multi-reflecting Time of Flight mass analyzer with Encoded Frequent Pushing (EFP).
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If intrinsic or extrinsic calibrants are used for mass spectrometer calibration, then mass accuracy is improved, but interference effects and signal saturation occur
Solution Approach 1:
The patent extracts and eliminates the calibrant substances from the mass spectrometry system. Instead of using intrinsic or extrinsic calibrants that cause interference, the system performs self-calibration using only the analyte sample ions. This removes the source of interference effects and signal saturation while maintaining mass accuracy through iterative calibration algorithms.
Solution Approach 2:
The mass spectrometer performs self-calibration without external calibrants. The system uses its own analyte sample ions to generate calibration data, eliminating the need for separate calibrant substances. The iterative calibration process allows the system to self-correct mass accuracy using the sample itself, avoiding all interference from calibrants.
2Measurement precision
If external calibration with lock mass is used, then mass accuracy is improved, but device complexity and cost increase
Solution Approach 1:
The patent removes the lock mass ionization source and associated external calibration hardware from the mass spectrometer. The system achieves mass accuracy through software-based iterative calibration algorithms that process analyte ion data, eliminating the need for separate physical calibration systems and reducing instrument complexity.
Solution Approach 2:
The patent replaces the mechanical/hardware-based external calibration system (lock mass source, separate ionization chamber) with a computational/software-based calibration approach. The iterative calibration algorithms perform mass accuracy correction through data processing rather than physical measurement, substituting computational methods for mechanical calibration hardware.
3Measurement precision
If periodic calibration checks are performed, then mass accuracy is maintained, but analyte data acquisition is interrupted
Solution Approach 1:
The patent enables continuous analyte data acquisition while simultaneously performing calibration. The iterative calibration algorithm processes analyte ion data in real-time without requiring instrument interruption or switching to a separate calibration mode. This maintains continuous useful action (analyte measurement) while achieving mass accuracy through ongoing calibration refinement.
Solution Approach 2:
The patent merges the calibration function with the analyte measurement function. Instead of separate calibration and measurement modes, the system performs both simultaneously using the same ion population. The analyte ions serve dual purposes: they are both the sample being analyzed and the calibration reference, eliminating the need to switch between functions and maintaining continuous data acquisition.
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
Achieves high mass accuracy in mass spectral data by reducing errors to less than 1 ppm, allowing continuous calibration without external checks and minimizing interference, especially suitable for high-resolution Time of Flight instruments.
Implementation Method 1
using a multi-reflecting Time of Flight mass analyzer with Encoded Frequent Pushing (EFP)
Data Source
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AI summary
A method of self-calibrating a mass spectrometer or mass spectral data is disclosed. At least some first observed mass to charge ratios are matched with or against a comprehensive reference set of possible or predicted elemental compositions having known precise mass to charge ratios. One or more calibration parameters of a calibration routine are then adjusted so as to optimise the match between one or more of the first observed mass to charge ratios and the corresponding known precise mass to charge ratios of one or more possible or predicted elemental compositions contained within the reference set.