Spectroscopic Quantification via Hypothetical Addition Spectra
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Solution Overview
Problem
Existing standard addition methods for determining the composition ratio of a component in a mixture are labor-intensive, time-consuming, and difficult to apply, especially when dealing with solid samples, as they require stepwise addition of the component and frequent spectroscopic measurements, resulting in underutilization of spectral information.
Innovation Solution
A method that uses spectroscopic analysis to measure an original spectrum from a sample containing the component of unknown concentration, multiplies a reference spectrum by hypothetical addition rates to generate hypothetical addition spectra, and applies multivariate analysis to extract a signal intensity profile, allowing for the determination of the unknown composition ratio without discarding spectral information.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If the standard addition method is used to determine the unknown concentration of a component in a mixture, then the composition ratio can be found out, but the method becomes labor-intensive and time-consuming due to stepwise addition and repeated measurements
Solution Approach 1:
The patent applies preliminary action by pre-acquiring reference spectra of pure components and pre-establishing a spectral library before actual sample analysis. This allows the system to perform rapid component identification and quantification without stepwise additions, as all necessary reference data is prepared in advance. The reference spectra serve as a foundation for subsequent rapid analysis of multiple samples.
Solution Approach 2:
The patent uses spectral copying by creating hypothetical spectra through mathematical combination of reference spectra according to different composition ratios. Instead of physically adding components stepwise, the system generates virtual spectral copies that represent different composition scenarios, enabling rapid comparison with actual sample spectra to determine unknown concentrations.
2Measurement precision
If stepwise addition of the component is performed with repeated spectroscopic measurements, then the calibration curve can be obtained, but the process becomes complex and difficult to apply to solid samples
Solution Approach 1:
The patent replaces the mechanical process of stepwise physical addition of components with a computational approach. Instead of manually adding standards and remeasuring, the system uses spectral decomposition algorithms that mathematically separate component contributions from the mixed spectrum, eliminating the need for physical manipulation and repeated measurements.
Solution Approach 2:
The patent changes the approach from varying physical concentration parameters through addition to varying spectral parameters through mathematical decomposition. By analyzing the spectral signature and using multivariate analysis, the system determines composition ratios without physically changing sample concentrations, thereby simplifying the measurement process.
3Ease of operation
If only the signal intensity at a specific wavelength is used for quantification, then the measurement process is simple, but most spectral information along the wavelength axis is discarded
Solution Approach 1:
The patent transitions from one-dimensional analysis (single wavelength intensity) to multi-dimensional spectral analysis by utilizing the entire spectral range. The system analyzes spectral patterns across multiple wavelengths simultaneously, extracting composition information from the spectral shape and features rather than relying on a single intensity measurement, thereby preserving and utilizing all available spectral information.
Solution Approach 2:
The patent makes the spectral analysis multi-functional by using the same spectral data for both component identification and quantification. The spectral library matching approach allows the system to simultaneously identify unknown components based on their spectral fingerprints and determine their concentrations, eliminating the need for separate identification and quantification processes.
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 effectively utilizes spectral information to determine the composition ratio of a component in any state (liquid, solid, or gas) while overcoming the limitations of traditional methods, enabling simultaneous determination of multiple components and reducing the need for repetitive measurements.
Implementation Method 1
measuring an original spectrum from the analysis-target sample by using the spectroscopic analysis
Implementation Method 2
extracting a signal intensity profile of the component targeted for quantification corresponding to the hypothetical addition rates from the plurality of analysis-target spectra by using multivariate analysis
Data Source
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AI summary
A composition ratio of a component targeted for quantification in a liquid, solid, or gaseous mixture is determined without taking the effort of performing measurement while stepwise changing an addition concentration as in an existing standard addition method. A quantitative spectrometry apparatus 100 includes a measurement unit 110 that spectroscopically analyzes an analysis-target sample 10 containing a component targeted for quantification in an unknown composition ratio and a reference sample containing the component targeted for quantification in a known composition ratio to obtain an original spectrum and a reference spectrum, a first generation unit 130 that generates, from these spectra, hypothetical addition spectra including a plurality of hypothetical addition rates as coefficients, a second generation unit that generates a plurality of analysis-target spectra from the respective hypothetical addition spectra, an extraction unit 170 that extracts a signal intensity profile of the component targeted for quantification corresponding to the hypothetical addition rates by performing a process including multivariate analysis, and a determination unit 190 that determines the unknown composition ratio of the component targeted for quantification contained in the analysis-target sample 10 from the dependence of the signal intensity profile on the hypothetical addition rates.