What this workflow helps you do
Run a guided automatic XRD peak-analysis pass, then review the detected and fitted results rather than treating automation as a final interpretation. The workflow is designed to shorten setup while keeping peak selection, fitting and scientific checks visible.
Use this workflow when
- Getting a reviewable first pass over a new XRD pattern.
- Finding and fitting the strongest diffraction peaks before choosing a more specific XRD workflow.
- Screening whether the dataset is suitable for crystallite-size or other peak-based analysis.
What you need before you start
- An XRD pattern with a known diffraction-angle axis.
- Correct wavelength and relevant instrument information when width-based calculations may follow.
- Enough signal-to-noise and scan resolution for meaningful peak detection.
Step-by-step workflow
- Import the XRD pattern and verify angle, intensity and dataset identity.
- Review baseline, detection sensitivity, wavelength and instrument-broadening settings relevant to the intended analysis.
- Run automatic analysis to detect candidate peaks and fit the strongest suitable features.
- Inspect peak positions, fitted curves and FWHM values against the measured pattern.
- Reject or refit questionable peaks, especially in noisy, broad or overlapping regions.
- Continue to the specific workflow you need—such as Scherrer, Williamson–Hall or publication plotting—using only reviewed results.
What to review in the result
- Detected peaks correspond to visible diffraction features.
- Fitted profiles are plausible across the measured peak shapes.
- Instrument and wavelength settings are appropriate before any physical size/strain calculation.
- Automation warnings or weak fits are resolved rather than ignored.
Before you report or export
- Treat automatic analysis as a starting point for expert review.
- Keep raw data and processing settings with exported results.
- Use dedicated workflows for phase identification, crystallite size, strain or crystallinity rather than inferring them from a generic peak list.
Limitations and interpretation
- Automatic peak detection can miss weak peaks or include noise depending on data quality and sensitivity.
- Overlapping or strongly asymmetric peaks may require closer fit review.
- The workflow does not turn a peak list into a confirmed phase assignment or material mechanism.