XRD Material Search by Peak Matching for Mixed-Sample Identification
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Solution Overview
Problem
Existing XRD analysis methods require advanced crystallographic knowledge and are cumbersome for engineers, leading to difficulties in identifying materials, especially in mixed samples like lithium-ion battery electrodes, with numerous candidate substances and limited user access to analysis software.
Innovation Solution
A material search method and system using XRD profiles that analyze peak positions and intensities to identify materials without specialized knowledge, employing a database search with descending peak intensity order and error tolerance adjustments to narrow down candidates.
Engineering Contradictions & Design Principles
Engineering Contradiction Analysis
1Adaptability or versatility
If a general XRD database is used for material search, then the search coverage is comprehensive, but the number of candidate substances becomes too large making analysis difficult
Solution Approach 1:
The patent segments the material search process into multiple stages: initial broad search using general XRD database, then filtering by technical field classification, and finally narrowing down by specific material characteristics. This segmentation reduces the overwhelming number of candidates into manageable groups while maintaining comprehensive search coverage.
Solution Approach 2:
The patent performs preliminary classification of materials by technical field before the actual XRD pattern matching. By pre-organizing the database according to application fields (e.g., lithium-ion battery electrodes, catalysts, ceramics), the system prepares filtered candidate lists in advance, reducing the search space before detailed analysis begins.
2Measurement precision
If specialized XRD analysis software is used, then the analysis accuracy is high, but the ease of operation decreases due to required specialized knowledge
Solution Approach 1:
The patent introduces an intermediary classification system that acts as a bridge between the user and the complex XRD analysis software. The technical field classification layer provides a user-friendly interface that automatically handles the complexity of crystallographic analysis, allowing users without specialized knowledge to achieve accurate results through simple field selection.
Solution Approach 2:
The system performs automatic material identification by matching XRD patterns against the classified database without requiring user intervention in the complex analysis steps. The software autonomously handles pattern recognition, candidate filtering, and result presentation, making the high-accuracy analysis tool self-sufficient and easy to operate.
3Reliability
If a large database of candidate materials is searched, then the completeness of identification is improved, but the analysis time increases
Solution Approach 1:
The patent pre-classifies and pre-organizes the large material database by technical field and material type before actual analysis. This preliminary organization creates indexed access paths that allow the system to quickly navigate and filter candidates based on the sample's apparent characteristics, dramatically reducing search time while maintaining complete coverage of relevant materials.
Solution Approach 2:
The patent segments the large database into smaller, field-specific sub-databases (e.g., battery materials, catalysts, ceramics). The system selectively searches only the relevant sub-database based on the sample type, rather than scanning the entire database. This segmentation maintains identification completeness for the specific application while reducing overall analysis time.
4Reliability
If mixed samples like electrode material mixtures are analyzed, then the comprehensiveness of material evaluation is improved, but the difficulty of detection and measuring increases
Solution Approach 1:
The patent segments the analysis of mixed samples by separating the identification process into individual component searches. The system analyzes the XRD pattern to identify each material phase present in the mixture independently, then combines the results to provide comprehensive evaluation of the mixed sample, making the complex analysis manageable and systematic.
Solution Approach 2:
The patent creates a universal classification framework that handles both pure materials and mixed samples through the same technical field classification system. The database and search algorithm are designed to accommodate multiple material types and compositions within each technical field category, providing comprehensive evaluation capability across different sample types without requiring separate analysis procedures.
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
Facilitates accurate and cost-effective material identification in XRD analysis, reducing the need for specialized knowledge and minimizing incorrect candidate results.
Implementation Method 1
In the XRD analysis, a sample is irradiated with a constant-wavelength X-ray by changing incident angles, and the intensity of the reflected X-ray is measured to obtain a diffraction pattern inherent in the substance of the sample
Data Source
AI summary
A novel material search method and a novel material search system are provided. P peak positions are obtained in descending order of peak intensity from a plurality of peaks appearing in an input XRD profile of a sample. In addition, for each of a plurality of pieces of physical property data of known materials registered in a material database, a record including R peak positions is generated in descending order of peak intensity. From a plurality of records, a record including peaks matching or substantially matching all of the P peak positions of the sample is searched for. In the case where the corresponding record is found, it is determined that the sample matches the known material registered in the material database. Furthermore, at least part of information related to the known material is output. R is preferably greater than P, and R is preferably less than or equal to 6 times P.