Spectroscopic Watchlist Prioritization for Mixture Detection
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Solution Overview
Problem
Conventional automated spectral searching applications face challenges in accurately identifying unknown mixtures due to the large number of possible mixture combinations in reference libraries, often leading to the premature dismissal of analytes during analysis.
Innovation Solution
A computer-implemented method that allows users to create a watchlist of materials of interest within a database, ensuring these materials are prioritized and retained for final analysis, with improved detection and reporting capabilities, and preferential treatment in the analysis process.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Adaptability or versatility
If conventional automated spectral searching is performed on large reference libraries containing thousands of spectra, then broad applicability for identifying any analyte is achieved, but the detection rate and limit of detection decrease due to the large number of possible mixture combinations
Solution Approach 1:
The patent applies preliminary action by performing a down-selection step before final analysis. The system pre-identifies candidate materials that may be present in the unknown mixture based on spectral matching, then uses these candidates for subsequent mixture analysis. This preliminary filtering reduces the search space from thousands of reference spectra to a manageable subset of likely candidates, improving detection rates while maintaining broad applicability.
2Adaptability or versatility
If the number of reference spectra in the library is increased to improve identification coverage, then the ability to identify any analyte is enhanced, but the computational complexity and analysis time increase due to evaluating more mixture combinations
Solution Approach 1:
The patent segments the analysis process into distinct stages: (1) down-selection of candidate materials from the full reference library based on spectral matching criteria, and (2) final mixture analysis using only the selected candidates. This segmentation allows the system to maintain a comprehensive reference library for broad identification coverage while significantly reducing the computational burden during actual analysis by working with a smaller subset of candidate materials.
3Measurement precision
If screening algorithms are used to improve detection rates for specific analytes, then the limit of detection is improved, but the broad applicability to identify unknown materials is lost
Solution Approach 1:
The patent implements a dynamic system that adapts its behavior based on user input. When a user provides a list of suspected materials, the system dynamically adjusts by performing down-selection focused on these specific analytes, effectively operating in screening mode with improved detection rates. When no user input is provided, the system dynamically switches to identification mode, maintaining broad applicability by considering all reference spectra. This dynamic adaptability allows the same system to optimize for either detection rate or broad applicability depending on the analytical context.
Data Source
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AI summary
A method, apparatus and computer program product for tagging reference materials of interest in spectroscopic searching applications is presented. A reference list of materials to be considered as part of a final analysis of a spectroscopic analysis of a sample material is generated. A watchlist of at least one material to be retained for a final analysis of the spectroscopic analysis of a sample material is provided. A final analysis of the sample material is preformed using the watchlist of at least one material and the reference list of materials. A determination is then made regarding whether a spectrum of the sample material matches at least one spectrum of materials on the watchlist and on the reference list.