Spectroscopic Quantification Error Lookup Tables
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Solution Overview
Problem
Current spectroscopic methods for determining the limit of quantification (LOQ) and relative error in substance concentration are complex, time-consuming, and do not effectively account for chemical backgrounds, leading to high computational requirements and inaccurate error estimation.
Innovation Solution
A method involving an error function that models the relative measurement error as a function of concentration, using iterative adjustments and exponential functions to minimize iterations and accurately estimate errors, incorporating blank and reference spectra to automate the process.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If conventional spectroscopic methods are used to determine LOQ and relative error, then measurement capability is provided, but the process is complex and time-consuming with high computational requirements
Solution Approach 1:
The patent uses pre-calculated lookup tables containing error values for different concentration levels instead of performing complex iterative calculations each time. These lookup tables are computed once and stored, replacing the need for repeated heavy computational efforts in determining LOQ and relative error.
Solution Approach 2:
The method performs preliminary calculations to generate lookup tables that contain error values corresponding to various concentration levels. This preliminary action is done once, and the results are stored for rapid retrieval during actual measurements, eliminating the need for time-consuming iterative computations during sample analysis.
2Measurement precision
If conventional methods determine LOQ without accounting for chemical backgrounds, then simpler processing is achieved, but error estimation becomes inaccurate
Solution Approach 1:
The patent separates the total signal into distinct components: the analyte signal and the chemical background signal. By segmenting the spectrum and treating these components separately, the method can accurately estimate errors while accounting for background interference without requiring overly complex integrated processing.
Solution Approach 2:
The patent introduces lookup tables as an intermediary structure that stores pre-calculated error values. These tables act as a mediator between the complex relationship between concentration, background signals, and error, providing accurate error estimation without requiring real-time complex calculations.
3Measurement precision
If iterative methods are used to determine LOQ, then accurate results are obtained, but the number of iterations is high reducing productivity
Solution Approach 1:
The patent creates lookup tables that contain copies of error values for various concentration levels. Instead of performing repeated iterative calculations, the system copies the appropriate error value from the lookup table based on the measured concentration, providing accurate results instantaneously without iterative loops.
Solution Approach 2:
The patent replaces the mechanical iterative calculation process with a direct table lookup operation. This substitution eliminates the need for repeated computational cycles while maintaining accuracy, as the lookup table contains pre-computed error values that can be retrieved in constant time.
Data Source
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AI summary
A spectroscopic method for determining the limit of detection and the relative error comprises the following steps: - 1. Selecting an error function F(C); - 2. Storing a blank spectrum; - 3. Acquiring a reference spectrum with the signal component of the substance under investigation; - 4. Defining initial concentrations; - 5a) Multiplying the reference spectrum by the signal component of the substance using a factor; - 5b) Adding the spectrum to the blank spectrum and determining the concentration of the substance Cstep as well as determining the relative error Estep; - 6. Iteratively adjusting the parameters of the selected error function F(C); - 7. Recording a measurement spectrum of the sample and determining the concentration C of the substance under investigation using the same procedure as in step 5b), comparing it with the determined limit of detection, and calculating the relative error component by applying the error function from step 6.This provides a simplified, automatable procedure for determining the limit of detection and for quantitatively estimating the error of a determined concentration of the substance in a sample, taking into account the chemical background.