Multiplexed Spectrometry Data Deconvolution

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Solution Overview

Problem

Ion mobility spectrometry (IMS) and time-of-flight mass spectrometry (TOFMS) systems face challenges with convoluted measurement data due to overlapping ion packets, leading to inaccuracies in deconvoluted spectra, particularly with the presence of noise in raw and processed data.

Innovation Solution

The implementation of noise removal methods from raw and deconvoluted measurement data, including arranging data into arrays and applying specific algorithms to filter out noise, such as setting data points to zero based on threshold values or deducting peak sums until the row sum is close to zero, to produce modified and deconvoluted measurement data.

Engineering Contradictions & Design Principles

VSEngineering Contradiction Analysis

1Productivity

If multiplexed ion packet injection is used to increase productivity, then the number of ions analyzed per unit time increases, but overlapping ion packets cause convoluted measurement data and reduced measurement precision

Engineering Contradiction:

Improvenumber of ions analyzed per unit timeVSAvoidaccuracy of spectral data

Core Design Contradiction:

ProductivityVSMeasurement precision

Solution Approach 1:

The patent applies preliminary deconvolution processing to the raw measurement data to separate overlapping ion packets before spectral analysis. By预先 applying mathematical deconvolution algorithms to resolve the convoluted data from multiplexed injections, the system recovers accurate spectral information while maintaining high productivity from rapid ion packet injection

Inventive Principle:

Principle #10Preliminary action

Solution Approach 2:

The patent introduces an intermediary data processing step that acts as a mediator between the multiplexed ion injection system and the spectral analysis. The deconvolution algorithm serves as this intermediary, transforming the convoluted raw data into resolved spectral data, thereby enabling both high injection rates and accurate measurements

Inventive Principle:

Principle #24Intermediary (Mediator)

2Productivity

If rapid ion packet injection is used to improve productivity, then analysis throughput increases, but noise in raw measurement data increases leading to reduced reliability

Engineering Contradiction:

Improveanalysis throughputVSAvoidaccuracy of deconvoluted spectra

Core Design Contradiction:

ProductivityVSReliability

Solution Approach 1:

The patent applies preliminary noise filtering and smoothing to the raw measurement data before deconvolution processing. By预先 removing random noise artifacts from rapid injection through filtering operations, the subsequent deconvolution operates on cleaner data, improving the reliability of the final spectral results while maintaining high throughput

Inventive Principle:

Principle #10Preliminary action

Solution Approach 2:

The patent converts the harmful effect of noise from rapid injection into a beneficial filtering process. By intentionally applying noise reduction algorithms to the raw data, the system transforms the detrimental noise introduced by high-speed multiplexed injection into an opportunity to enhance signal quality and spectral reliability through controlled filtering and smoothing operations

Inventive Principle:

Principle #22Blessing in disguise (Convert harm into benefit)

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 approach enhances the accuracy of spectral data by reducing noise and improving the interpretation of IMS and TOFMS spectra, leading to clearer drift and mass spectra.

Implementation Method 1

Ion mobility spectrometry (IMS) is a gas-phase ion separation technique in which ions become separated in time and space as they travel through a drift cell of known length containing a buffer gas of known composition, pressure and temperature

Methodology Applied

Scientific EffectIon mobility:

Implementation Method 2

While the electric field moves the ions through the drift cell, the ions experience a drag force due to collisions with the stationary buffer gas molecules in the drift cell

Methodology Applied

Scientific EffectDrag force: Drag

Implementation Method 3

The different CCSs of the separated ions can be correlated to their differing gas-phase mobilities through the buffer gas by the well-known Mason-Schamp equation

Methodology Applied

Scientific EffectMason-Schamp equation:

Implementation Method 4

time-of-flight mass spectrometry (TOFMS), which utilizes a high-resolution mass analyzer (TOF analyzer) in the form of an electric field-free flight tube. Ions of differing masses travel at different velocities through the flight tube and thus separate (spread out) according to their differing masses, enabling mass resolution based on time-of-flight

Methodology Applied

Scientific EffectTime of flight: Time of Flight

Implementation Method 5

As the separated ions arrive at the ion detector, the ion detector counts the ions and measures their arrival times. The ion detector outputs measurement signals to electronics configured for processing the output signals as needed to produce a user-interpretable drift spectrum

Methodology Applied

Scientific EffectIon detection:

Data Source

PatentUS9576778B2Data processing for multiplexed spectrometry

Publication Date: 2017.02.21 AGILENT TECHNOLOGIES INC

AI summary

Multiplexed spectrometry, such as multiplexed ion mobility spectrometry (IMS), time-of-flight mass spectrometry (TOFMS), or hybrid IM-TOFMS, is carried out on a sample, and the resulting measurement data are deconvoluted. Noise may be removed from the measurement data prior to deconvolution. Alternatively or additionally, noise may be removed from the deconvoluted data.