Mass Spectrometer Parameter Optimization via Time-Varying Concentration Correction
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Solution Overview
Problem
Current mass spectrometry techniques are inefficient in optimizing operating parameters for analyzing large numbers of compounds, particularly when analyte concentrations vary with time, leading to prolonged optimization processes and reduced analytical throughput.
Innovation Solution
A method for determining optimal mass spectrometer operating parameters by acquiring mass spectral measurements while varying compound quantities over time, using a best-fit synthetic model to correct for time-varying concentrations, allowing for simultaneous optimization of multiple compounds during chromatographic elution.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If conventional manual optimization methods are used for each compound, then measurement precision can be achieved, but productivity is severely reduced due to the time-consuming process of separately infusing each compound mixture
Solution Approach 1:
The patent combines multiple compound optimizations into a single infusion process by introducing mixtures of compounds simultaneously into the mass spectrometer. The system acquires mass spectral data for multiple compounds during one continuous infusion, eliminating the need to separately infuse each compound mixture and thereby dramatically increasing productivity while maintaining optimization quality
Solution Approach 2:
The patent segments the optimization process by introducing compounds in manageable mixtures (e.g., groups of 10 compounds) rather than requiring individual optimization of each compound. This segmentation allows parallel processing of multiple compounds while keeping each mixture size controllable and analyzable
2Productivity
If chromatographic separation is used to increase productivity, then optimization time is reduced, but the time-varying analyte concentration complicates the optimization process
Solution Approach 1:
The patent implements a feedback mechanism where the system continuously monitors analyte concentration during chromatographic elution and uses this information to dynamically adjust mass spectrometer parameters. The controller modifies optimization parameters in real-time based on detected concentration levels, thereby compensating for concentration variations and maintaining optimization accuracy throughout the chromatographic process
Solution Approach 2:
The patent transitions from static parameter optimization to dynamic parameter adjustment by continuously adapting mass spectrometer settings during chromatographic separation. The system responds to real-time concentration changes by modifying acquisition parameters, making the optimization process adaptive rather than fixed
3Productivity
If multiple compounds are analyzed simultaneously in mixtures, then productivity increases, but measurement precision deteriorates due to signal interference and varying concentrations
Solution Approach 1:
The patent introduces compounds in partial mixtures (e.g., groups of 10 out of 300 total compounds) rather than analyzing all compounds simultaneously. This partial action approach maintains productivity benefits while reducing signal interference and concentration variation effects within each mixture, thereby preserving measurement precision
Data Source
AI summary
A method for determining optimal values of a mass spectral operating parameter for mass spectral analysis of each of a plurality of compounds comprises: acquiring a plurality of mass spectral measurements of each of at least one characteristic ion species of each respective compound during its introduction into a mass spectrometer while a quantity of each introduced compound varies with time wherein, for each characteristic ion species, the operational parameter is caused to vary between successive mass spectral measurements of the said species; calculating, for each characteristic ion species, a corrected intensity of at least a portion of the plurality of mass spectral measurements of said each species, based on a best-fit synthetic model curve that relates to the time variation of the respective corresponding compound; and determining the optimal values of the operating parameter from analyses of variation of the corrected intensities with respect to the operational parameter variation.