X-ray Diffraction Mixture Analysis Using Intensity Ratios
Find Innovative SolutionsGenerate Solutions
Solution Overview
Problem
Existing methods for quantitative phase analysis of mixtures using X-ray diffraction require known diffraction patterns for all components, which is often impractical, especially when only the weight fraction of a known substance mixed with an unknown substance is needed.
Innovation Solution
A method and device that analyze a mixture's diffraction pattern by fitting a pattern composed of a known target component and an unknown residual group, using intensity ratios as fitting parameters, allowing for the calculation of intensity ratios even when diffraction patterns for only some components are known, and performing quantitative phase analysis based on these ratios.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Measurement precision
If known diffraction patterns are prepared for all possible components, then quantitative phase analysis can be performed accurately, but it becomes difficult or impossible when diffraction patterns for all components are unavailable
Solution Approach 1:
The patent segments the mixture components into two distinct groups: target components (for which diffraction patterns are known and quantitative analysis is desired) and residual components (for which diffraction patterns are unknown or not required). This segmentation allows the analysis method to focus computational resources on determining the weight fractions of target components while treating residual components as a collective group, thereby resolving the contradiction between requiring complete component knowledge and handling practical mixtures with unknown substances.
Solution Approach 2:
The patent introduces an intermediary parameter called the 'proportion parameter' that represents the combined weight fraction contribution of all residual components. This intermediary acts as a mediator between the known target components and the unknown residual components, allowing the quantitative analysis to proceed without requiring individual characterization of each residual component. The proportion parameter enables the system to account for the presence of unknown substances while maintaining the ability to accurately determine the quantities of known target components.
2Measurement precision
If traditional methods requiring all component patterns are used, then complete quantitative analysis is achieved, but the method becomes inapplicable when only partial component information is available
Solution Approach 1:
The patent applies partial action by performing quantitative phase analysis for only the target components (a subset of all components) rather than requiring complete analysis of every component in the mixture. The method deliberately omits the need to obtain, store, or process diffraction patterns for residual components, achieving sufficient analytical results for practical applications where only certain components need to be quantified. This partial approach maintains measurement precision for target components while dramatically improving ease of operation and practical applicability.
3Device complexity
If the fitting model includes only known target patterns, then the analysis is simpler, but it cannot account for the presence of unknown residual components in the mixture
Solution Approach 1:
The patent introduces a proportion parameter as an intermediary element that bridges the simple fitting model and the complex reality of mixtures containing unknown components. This proportion parameter is incorporated into the fitting model to represent the collective contribution of all residual components, allowing the model to account for their presence without requiring individual component patterns. The intermediary parameter maintains model simplicity while ensuring analysis reliability by properly accounting for the influence of unknown substances on the overall diffraction pattern.
Solution Approach 2:
The patent changes the parameter structure of the fitting model by introducing the proportion parameter as a new fitting variable. Instead of requiring individual intensity ratios for each residual component (which would increase complexity), the model uses a single proportion parameter to represent the combined effect of all residual components. This parameter change simplifies the fitting process while maintaining the ability to accurately analyze mixtures containing unknown substances, as the proportion parameter absorbs the collective influence of all residual phases.
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
Enables accurate calculation of intensity ratios and weight fractions of components, including those with unknown diffraction patterns, facilitating quantitative phase analysis without requiring complete knowledge of all components' diffraction patterns.
Implementation Method 1
An actually observed diffraction pattern of the mixture includes known diffraction patterns derived from respective components in a superimposed manner
Implementation Method 2
acquiring an observed pattern of X-ray diffraction
Data Source
Figure 1
Figure 2
Figure 3
AI summary
Provided is a method of analyzing a diffraction pattern of a mixture, the method including: a first fitting step (S106) of fitting, through use of a fitting pattern including a term obtained by multiplying a known target pattern indicating a target component by a first intensity ratio, and a term obtained by multiplying an unknown pattern indicating a residual group consisting of one or more residual components by a second intensity ratio, and having the first intensity ratio, the second intensity ratio, and the unknown pattern as fitting parameters, the fitting pattern to an observed pattern by changing the first intensity ratio and the second intensity ratio in a state where the unknown pattern is set to an initial pattern; and a second fitting step (S107 and S108) of fitting the fitting pattern to the observed pattern by changing the unknown pattern while restricting the changes of the first intensity ratio and the second intensity ratio.