Identify Candidate XRD Phases Online
Upload your experimental XRD data and compare the detected diffraction peaks against around 1 million reference patterns. InstaNANO provides automatic peak selection, manual peak adjustment, composition filters, and ranked candidate matches to support rapid XRD phase identification.
The free preview shows the leading matches for initial screening. When more information is required, credits can be used to access the complete reference peaks, HKL indexing, space group, lattice parameters, and other available crystal-structure details.
Scientific note: An XRD database match indicates candidate phases rather than proving their presence independently. The complete diffraction pattern, sample composition, experimental conditions, and possible overlapping phases should be considered before reporting a final phase assignment.
How to Match an XRD Pattern
- Upload your XRD file.
Use drag and drop or the file-selection area to import the experimental XRD data.
- Check the plotted diffraction pattern.
Confirm that the pattern is plotted correctly with 2θ (°) on the x-axis and intensity on the y-axis.
- Open the XRD Match tab.
Select XRD Match from the left-hand tool panel.
- Review the matching settings.
Confirm the wavelength and matching mode. Element, element-count, and logical filters can be selected when supported by the known sample composition.
- Run automatic peak matching.
Click Match XRD Pattern. The tool automatically detects the main diffraction peaks and searches the reference database.
Click on XRD Match Pattern button for XRD phase identification. - Verify the selected experimental peaks.
Review the marked peaks on the graph. Peaks can be added or removed manually when the automatic selection requires adjustment.
- Refine and repeat the search.
Click Match XRD Pattern again after changing the selected peaks, wavelength, or composition filters.
- Review the candidate matches.
Review the free preview, then unlock the complete result to compare the top 30 candidates with full reference peaks, HKL indexing, and available crystal-structure information.
How the XRD Search-Match Process Works
The experimental diffraction peak positions are compared with the peaks available in the reference patterns. The resulting candidates are ranked according to their agreement with the selected experimental peaks and the applied search conditions.
Automatic peak detection provides a rapid starting point. However, researchers should examine the selected peaks because strong background signals, noise, overlapping reflections, sample-holder peaks, or minor phases can influence the search. Manual peak adjustment can therefore improve the relevance of the candidate results.
Preparing Your XRD Data
Supported input formats include .xrdml, supported .raw files, .xy, .csv, .txt, .xls, and .xlsx. The tool can also accept compatible two-column diffraction data containing the diffraction angle and corresponding intensity.
- Use increasing 2θ values in the first data column.
- Place the corresponding measured intensity in the second data column.
- Remove unrelated headers or metadata when preparing plain text or CSV data.
- Confirm that the selected X-ray wavelength corresponds to the experimental measurement.
- Check the plotted diffraction pattern before starting the database search.
- Confirm that the main experimental peaks are distinguishable from background noise.
Understanding the Matching Results
The returned results should be treated as candidate reference patterns. A highly ranked candidate indicates that its reference peaks agree relatively well with the selected experimental peaks under the applied search settings.
Before assigning a phase, examine whether the important reference peaks are present in the experimental pattern and whether additional experimental peaks remain unexplained. The chemical composition and synthesis conditions should also be consistent with the proposed material.
For samples containing several crystalline phases, a single candidate may explain only part of the experimental pattern. In such cases, additional candidate phases, expert interpretation, or full-pattern refinement may be required.
Free Preview and Paid XRD Results
| Result | Free Preview | Paid Result |
|---|---|---|
| Candidate matches | Top 3 matches for initial screening | Top 30 matches for detailed comparison |
| Reference peaks | Top 3 peaks from each of the top 3 matches | Complete available reference peak list |
| HKL information | Limited preview | Available HKL indexing |
| Crystal information | Limited preview | Available space group, lattice parameters, and crystal details |
| Reference database | Around 1 million reference patterns | Around 1 million reference patterns |
| Element and logic filters | Available during initial matching | Available during full-result refinement |
| Re-filtering | Not included as an unlocked result | Unlimited filter updates for the same unlocked sample for up to 30 days |
| Recommended use | Rapid candidate-phase screening | Detailed reference comparison and scientific interpretation |
Unlock the complete XRD result. Compare the top 30 candidates with complete available reference peaks, HKL indexing, crystal information, and unlimited filter updates for the same unlocked sample for up to 30 days.
View XRD Matching Credit PlansHow to Improve XRD Matching
- Use the correct experimental X-ray wavelength.
- Remove incorrectly detected background or noise peaks.
- Add important experimental peaks that were not selected automatically.
- Avoid selecting small signals that cannot be distinguished from noise.
- Apply element filters only when the elemental composition is reasonably known.
- Check whether more than one crystalline phase may be present.
- Compare the complete experimental pattern instead of relying only on the first candidate.
- Review unexplained experimental peaks before accepting an assignment.
Scientific Limitations
Differences between an experimental pattern and a reference pattern can arise from instrumental conditions, wavelength selection, sample displacement, lattice strain, crystallite size, preferred orientation, peak overlap, background intensity, and the presence of multiple phases.
Amorphous or poorly crystalline materials may produce broad features that cannot be represented adequately by sharp reference peaks. Minor phases may also remain undetected when their reflections are weak or overlap with the peaks of a major phase. The matching result should therefore be interpreted together with the sample history, expected chemical composition, and complementary characterization results.
Why Researchers Use InstaNANO XRD Matching
- Online XRD plotting and phase matching in one continuous workflow.
- Automatic strong-peak detection with manual peak correction.
- Support for common XRD and tabular data formats.
- Element, element-count, wavelength, and logical search controls.
- Free candidate preview before purchasing credits.
- Complete reference and crystal information available when required.
- No software installation is required.
- Runs directly in a desktop web browser.
Who Can Use This Tool?
- Researchers performing initial identification of crystalline phases.
- PhD scholars and postdoctoral researchers screening experimental XRD samples.
- Materials science, chemistry, geology, pharmaceutical, and nanotechnology laboratories.
- Research and development teams comparing repeated diffraction measurements.
- Students learning how experimental XRD peaks are compared with reference patterns.
- University laboratories requiring self-service XRD reference matching.
Frequently Asked Questions
Can I identify an XRD phase for free?
Yes. The free preview shows the top candidate matches and selected reference peaks for initial screening. Credits are required only for complete reference and crystal-structure information.
Are diffraction peaks selected automatically?
Yes. Clicking Match XRD Pattern automatically detects the main experimental peaks. Researchers can subsequently add or remove peaks manually and repeat the matching process.
How many XRD reference patterns are searched?
The experimental peaks are compared against around 1,000,000 reference patterns.
Can I filter the XRD database by elements?
Yes. Elements can be selected from the periodic table, and additional matching controls can restrict the candidate results according to the known sample composition.
Can the filters be changed after purchasing a result?
Yes. Filters can be updated for the same unlocked sample without purchasing the result again for up to 30 days.
How quickly are the results generated?
For most supported datasets, the initial candidate results are returned within seconds. Processing time can vary with the data and search conditions.
Does the first matching result confirm the phase?
No. It represents the highest-ranked candidate under the selected peaks and filters. The complete experimental pattern, additional candidates, sample composition, and possible mixed phases should be examined before confirming an assignment.
What should I do if no suitable match is found?
Check the wavelength, selected peaks, background signals, file structure, and element filters. It may also be necessary to consider multiple phases, peak shifts, poorly crystalline material, or a compound that is not represented adequately in the available references.
Can the results be used in a publication?
Yes. The paid result provides complete available reference peaks, HKL indexing, and crystal information for detailed reporting, comparison, and publication-oriented interpretation.
How should InstaNANO be cited?
Use the citation format displayed in the Cite This in Your Publication section above the tutorial content.
Are laboratory and university plans available?
Yes. Individual, laboratory, department, and university credit plans are available on the XRD matching credit-plans page.
XRD Matching Tool at a Glance
- Tool: InstaNANO Online XRD Phase Identification and Pattern Matching
- Purpose: Candidate-phase screening from experimental XRD peaks
- Reference coverage: Around 1,000,000 patterns
- Input formats: XRDML, supported RAW files, XY, CSV, TXT, XLS, and XLSX
- Peak selection: Automatic detection with manual adjustment
- Search controls: Wavelength, element, element-count, and logical filters
- Access: Free preview with optional credit-based full results
- Full result: Top 30 candidates with complete available peak and crystal information
Continue with the result your project needs. Unlock the complete XRD match, or request expert analysis for Rietveld refinement, quantitative phase analysis, crystallite-size calculations, or specialist interpretation.
