Spectrum Data Processing Device for Automated Compound Identification

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Solution Overview

Problem

Existing spectrum data processing devices for compound identification in samples, such as mass spectrometry, require manual operator intervention to determine appropriate background removal algorithms and time ranges, leading to inaccurate compound identification due to background spectrum discrepancies.

Innovation Solution

A spectrum data processing device that automatically generates original spectra, acquires background spectra based on predetermined conditions, calculates difference spectra by subtracting background spectra from original spectra, and identifies compounds by comparing similarity with standard spectra stored in a library, reducing operator dependency and improving accuracy.

Engineering Contradictions & Design Principles

VSEngineering Contradiction Analysis

1Ease of operation

If manual operator intervention is used to determine background removal algorithms and time ranges, then flexibility in processing is maintained, but accuracy of compound identification deteriorates due to operator skill variability and inconsistency

Engineering Contradiction:

Improvemanual control flexibilityVSAvoidcompound identification accuracy

Core Design Contradiction:

Ease of operationVSMeasurement precision

Solution Approach 1:

The system automatically determines the appropriate background removal algorithm and time range by analyzing the chromatogram data itself. The processor identifies peak positions, calculates retention times, and selects processing parameters without operator intervention, enabling the system to serve itself in parameter determination while maintaining high accuracy through consistent automated analysis

Inventive Principle:

Principle #25Self-service

Solution Approach 2:

The system dynamically adjusts processing parameters (time range, algorithm selection) based on the specific characteristics of each chromatogram. By changing parameters adaptively according to the actual data rather than using fixed manual settings, the system achieves high identification accuracy across different samples and operator skill levels

Inventive Principle:

Principle #35Parameter changes

2Device complexity

If conventional background removal processing is applied uniformly, then processing simplicity is maintained, but reliability of background spectrum estimation deteriorates when peaks overlap

Engineering Contradiction:

Improveprocessing algorithm simplicityVSAvoidbackground spectrum estimation accuracy

Core Design Contradiction:

Device complexityVSReliability

Solution Approach 1:

The system transitions from static uniform background removal to dynamic adaptive processing. It continuously monitors the chromatogram to detect peak positions and adjusts the background removal algorithm and time range dynamically for each peak, ensuring reliable background estimation even when peaks overlap while maintaining processing efficiency through automated decision-making

Inventive Principle:

Principle #15Dynamics

Solution Approach 2:

The system applies different background removal strategies to different regions of the chromatogram based on local characteristics. For each peak, it determines the appropriate time range and algorithm locally rather than applying a global uniform approach, ensuring high reliability for each specific peak while maintaining overall processing simplicity through systematic automation

Inventive Principle:

Principle #3Local quality

3Productivity

If automatic background removal processing is implemented, then operator workload is reduced, but accuracy deteriorates due to huge discrepancy between actual and estimated background spectra

Engineering Contradiction:

Improveprocessing efficiencyVSAvoidmass spectrum accuracy

Core Design Contradiction:

ProductivityVSMeasurement precision

Solution Approach 1:

The system uses feedback from the chromatogram analysis to continuously optimize background spectrum estimation. It monitors the quality of background removal results and adjusts the time range and algorithm selection based on the actual spectral data, ensuring high accuracy while maintaining automated high-speed processing capability

Inventive Principle:

Principle #23Feedback

Solution Approach 2:

The system performs preliminary analysis of the chromatogram to identify peak positions and characteristics before applying background removal. By preparing the appropriate processing parameters in advance based on the specific sample characteristics, it ensures accurate background spectrum estimation while maintaining efficient automated processing without operator intervention

Inventive Principle:

Principle #10Preliminary action

Data Source

PatentUS11879879B2Spectrum data processing device

Publication Date: 2024.01.23 SHIMADZU CORP

AI summary

A mass spectrum generation section (22) generates an original mass spectrum at a peak of a target compound based on data acquired through analysis on a sample. A background spectrum generation section (23) generates a background spectrum in accordance with each of a plurality of predetermined background acquisition conditions. A difference mass spectrum calculation section (25) obtains a difference mass spectrum by subtracting the each background spectrum from the original mass spectrum, and a spectrum similarity calculation section (27) calculates a similarity between each difference mass spectrum and a standard mass spectrum of a candidate compound selected from a spectrum library (28). A compound identification section (29) identifies the candidate compound as the target compound if the highest similarity exceeds a predetermined threshold.