Check a batch against reference XRD patterns

Best fit: analyze XRD patterns — a structure goal.

The prompt

Retrieve reference XRD patterns for ibuprofen RS-racemate and S-enantiomer from the ICDD/CSD, overlay with an experimental pattern from a manufacturing batch, and perform Rietveld refinement — does the batch contain any racemic contamination above 2% and do the refined lattice parameters match the reference within acceptable limits?

What each tool contributes

• opxrd — Reference pattern lookup by elements, spacegroup, formula, or similarity
• pywpem — Whole-pattern refinement and quantitative analysis against reference CIFs

Why these tools pair

Search opXRD for reference patterns matching experimental data, then use PYWPEM for detailed refinement, background subtraction, or phase quantification against matched references

Data flow

Every tool operates on the same input: query.

See also

• Polymorph Screening — the guided version: predict crystal forms with XtalNet, then match PXRD data.
• Which tool? — match a single goal to a tool.
• Workflows — every workflow and recipe.
• How the orchestrator picks tools — the same chain from a plain-language goal.