Ion Mobility-Mass Signal Mapping for Spatial Molecular Scoring
Find Innovative SolutionsGenerate Solutions
Solution Overview
Problem
Current ion-spectrometric methods struggle to quantify the spatial distribution of selected molecules of interest distinct from background signals across a two-dimensional sample, particularly in ion mobility spectrometry-mass spectrometry data, due to the inability to distinguish between molecules of similar mass and the interference from matrix signals.
Innovation Solution
A method is developed to process ion-spectrometric measurement signal data by using a two-dimensional sample with specific selection and aggregation of ionic species, applying regression analysis and logarithmic transforms to distinguish between collision cross-section and mass, and computing spatially resolved content scores to separate signal portions of interest from background signals.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If ion mobility spectrometry-mass spectrometry is used to analyze two-dimensional samples, then separation of molecules according to mass and collision cross-section is achieved, but the ability to distinguish molecules of similar mass and separate analyte signals from matrix background signals remains insufficient
Solution Approach 1:
The patent extends the analysis from traditional one-dimensional mass spectrometry to two-dimensional ion mobility-mass spectrometry, adding the collision cross-section dimension. This dimensional expansion enables differentiation of molecules with similar masses by their distinct collision cross-sections, thereby improving molecular identification accuracy and signal discrimination capability simultaneously
Solution Approach 2:
The patent segments the complex ion-spectrometric data into distinct components representing different ionic species (analyte molecules versus matrix background signals) through computational processing. This segmentation allows quantitative assessment of spatial molecular distributions by separating overlapping signals in the collision cross-section-mass space
2Measurement precision
If spatially resolved measurement is performed across two-dimensional samples, then molecular distribution mapping is achieved, but quantitative assessment of selected molecules distinct from background signals becomes difficult
Solution Approach 1:
The patent replaces complex manual data processing with automated computational algorithms that perform regression analysis and logarithmic transforms on the ion-spectrometric data. This substitution enables quantitative assessment of spatial molecular distributions while managing data processing complexity through systematic mathematical approaches
Solution Approach 2:
The patent transforms the data representation by applying logarithmic transforms to the ion-spectrometric measurements and using regression analysis to establish relationships between parameters. These parameter changes enable more effective separation of analyte signals from matrix background and facilitate quantitative spatial assessment
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
This method enables accurate quantitative assessment and visualization of molecular distributions, improving data quality and homogeneity by distinguishing between analyte and matrix signals, thereby enhancing the analytical information derived from ion mobility spectrometry-mass spectrometry data.
Implementation Method 1
a two-dimensional sample which has been prepared with a matrix substance for matrix-assisted laser desorption (especially across the whole surface)
Implementation Method 2
In ion mobility spectrometry-mass spectrometry (IMS-MS), the charged molecules pass through an additional stage before reaching the mass spectrometer. In this stage, a gas and an electric field are used to separate the charged molecules according to their collision cross-section (σ).
Implementation Method 3
The charged molecules thus extracted are subsequently separated according to their mass-to-charge ratio m z and detected in a mass spectrometer.
Data Source
AI summary
The invention relates to methods for processing ion-spectrometric measurement signal data which are recorded spatially resolved across a two-dimensional sample, comprising: —providing the measurement signal data which have a plurality of measurement signal histograms, where a histogram contains a measurement signal tuple with intensity dimension (J), mass dimension (m), and collision cross-section dimension (σ), or quantities derived therefrom; —specifying first and second selections of ionic species for the sample, whose presence in histograms is detectable and distinguishable using the collision cross-section dimension or proxy; —determining the spatially resolved content of ionic species from the first and second selections in histograms of the finite areas (Afin,x,y), and computing the various contents to form spatially resolved content scores (Gx,y); and—labeling the sample with the content scores (Gx,y). The invention also relates to methods for acquiring and processing ion-spectrometric measurement signal data, and ion mobility-mass spectrometers.