Help Center

Welcome to MatDiffract! This guide helps you get started with core features and the recommended workflow.

System Overview

MatDiffract (Materials-Informed Intelligent Diffraction Analysis System) is an AI-powered XRD analysis platform that performs search and refinement, providing phase identification, ratio estimation, and structural parameters.

Main Features

Watch the tutorial to learn the complete workflow from data upload and parameter selection to search analysis and result review.

MatDiffract uses account authentication to protect uploaded data, analysis history, and refinement results. Use an email address that can reliably receive system messages.

Supported File Formats

The system supports the following file formats:

• .xy - Common XRD format with two columns (angle and intensity)
• .txt - Text format with various delimiters (space, tab, comma)
• .csv - CSV format (comma separated)
• .xlsx - Excel format (two columns: angle and intensity)

Data Requirements

Uploaded data should meet the following requirements:

1. Files must contain two columns: diffraction angle (2θ) or d-spacing, and intensity
2. Suggested angle range: 5°–90° (XRD) or a reasonable d-spacing range
3. Suggested number of data points: 100 to 10,000
4. Intensity values should be non-negative

Upload Steps

1. Sign in and open the analysis page
2. Click “Upload file” or drag files into the upload area
3. Select your XRD data file(s)
4. Fill in required parameters such as target and wavelength
5. Wait for validation and parsing (usually a few seconds)
6. Confirm the preview and click “Start analysis”

Use these real XRD datasets to run the complete single-phase search and multi-phase identification workflows. Unlike the two-column format template, both files can be uploaded and analyzed directly.

How to use the examples

1. Download an example and open its corresponding analysis page
2. Select the element system listed on the example card
3. Upload the file and keep the recommended Cu target and wavelength
4. Confirm the spectrum preview, start the analysis, and review the candidates

Overview

The system preprocesses the data, detects feature peaks, searches the database, and returns candidate phase combinations with matching scores.

1. Preprocessing

• Format check and cleaning
• Baseline and noise processing
• Convert 2θ ↔ d-spacing when needed

2. Peak Detection & Candidate Phases

• Automatically detect main diffraction peaks
• Match to materials databases and return candidate phase combinations
• Support single- and multi-phase modes

3. Result Interpretation

• Candidate phase combinations (Top list)
• Matched peak count and shifts
• Enter refinement to optimize results

Refinement further corrects spectra and structural parameters to improve matching accuracy. The system provides a visual workflow and parameter panels.

Step 1: Instrument Shift Correction

• Automatically estimate overall peak shift
• Manually fine-tune to align spectra

Step 2: Peak Profile Parameters

• Optimize U/V/W/n peak profile parameters
• Improve peak width and shape match

Step 3: Ratio Refinement (multi-phase)

• Refine ratios for each phase in multi-phase samples
• Support manual ratio input with live preview

Step 4: Lattice Parameters (Cell)

• Optimize a/b/c/α/β/γ lattice parameters
• Supports both single- and multi-phase adjustments

Step 5: Atomic Positions (optional)

• Refine atomic positions
• Further optimization for high-quality data

Personal Center manages uploaded data, analysis results, and refinement records in one place.

• View uploaded data and spectrum previews
• View analysis results and candidate phases
• View refinement parameters and ratio results
• Download raw CSV data, PDF reports, and CIF structures

Recent platform updates are summarized below.

Q1: What should I do if I get a format error after upload?

A: Please check the following:

• Ensure the file contains two columns (angle and intensity)
• Check that file encoding is UTF-8
• Confirm the delimiter is correct (space, tab, or comma)
• If the issue persists, try converting to .xy format

Q2: What if the analysis results are inaccurate?

A: Possible causes and solutions:

• Data quality: ensure good signal-to-noise ratio
• Angle range: ensure sufficient diffraction angle coverage
• Multi-phase mixtures: the system may not identify all phases; check lower-ranked candidates
• Database coverage: some materials may not be included; try manual search

Q3: Why is there a large difference between fitted and sample spectra?

A: Confirm the domain (2θ or d-spacing) and wavelength are consistent. Incorrect candidate phases can also cause large differences.

Q4: How do I export refinement results?

A: Export PDF reports and CIF structures in the refinement page. History is also available in Personal Center.

Q5: Is it normal that a multi-phase ratio is 0%?

A: The phase may contribute negligibly or be absent. Adjust ratios during refinement and observe the fit changes.

Q6: Which browsers are supported?

A: The latest versions of the following browsers are supported:

• Google Chrome (recommended)
• Mozilla Firefox
• Microsoft Edge
• Safari

If you encounter issues or have suggestions, please contact us via the following channels: