What this workflow helps you do
Detect candidate diffraction peaks and turn them into a reviewable XRD peak table before moving to fitting, crystallite-size calculations or phase comparison. The workflow keeps peak detection tied to the plotted pattern so weak or overlapping features can be checked visually.
Use this workflow when
- Creating a first peak list from an XRD scan.
- Finding candidate positions before fitting FWHM or running size/strain calculations.
- Reviewing whether background and noise are causing false peak detections.
What you need before you start
- An XRD intensity-versus-angle dataset with the correct X-axis mapping.
- A pattern whose background and noise level have been inspected.
- Enough sampling across peaks for their positions to be meaningfully resolved.
Step-by-step workflow
- Import the XRD pattern and confirm the diffraction-angle and intensity columns.
- Inspect the raw pattern and apply background correction only when needed and justified.
- Choose a peak-detection sensitivity appropriate to the noise and feature strength.
- Run peak detection and compare every important candidate with the plotted signal.
- Remove or ignore candidates that are clearly noise artifacts and note overlapping regions that need fitting.
- Keep the reviewed peak table or continue to XRD peak fitting for FWHM and downstream calculations.
What to review in the result
- Strong expected features are detected without an excessive number of noise peaks.
- Weak candidates are visible in the original or appropriately processed pattern.
- Closely spaced features are not automatically assumed to be single peaks.
- Peak positions use the correct diffraction-angle unit.
Before you report or export
- Document baseline correction or smoothing if it materially changes detection.
- Treat the peak list as detected features, not as phase identifications.
- Use fitting when FWHM or overlapping-peak separation is required.
Limitations and interpretation
- Detection sensitivity trades missed weak peaks against false positives from noise.
- Peak detection alone does not provide a defensible FWHM for overlapping or asymmetric peaks.
- A detected peak position does not identify a crystalline phase by itself.