Phase and profile model
Scale factors, background, zero shift, peak profile and phase contributions are refined in a controlled sequence.
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Powder XRD data analysisRietveld refinement service
Research-focused full-pattern refinement for existing powder XRD datasets. Receive a checked fitting plot, refined parameters, quantitative results when applicable, and files prepared for reporting or manuscript use.
Full-pattern fittingBackground, profile, cell and phase parameters reviewed together.
Research-ready outputsPlots, parameter tables and CIF files according to the confirmed scope.
Manual technical reviewResiduals, peak positions and model consistency are checked before delivery.
What the service can include
The refinement route is selected after reviewing data quality, wavelength, candidate structures and the scientific question. Not every parameter is independently supportable from every laboratory dataset.
Lattice and structure
Unit-cell parameters and, where supported, atomic coordinates, occupancy, displacement or preferred-orientation terms.
Interpretation package
Final plot, R-factors, parameter tables, composition results and a concise explanation matched to the project goal.
What to submit
Raw diffraction data.xy, .xye, .txt, .csv, .raw, .ras, .xrdml or the original instrument export.
Instrument conditionsRadiation/wavelength, scan range, step size and any monochromator or optics information.
Candidate structure filesCIF files, reference cards or literature structures when available.
Research questionQuantification, lattice change, phase confirmation, doping, treatment comparison or reviewer request.
Scope boundary: atomic occupancy, site preference and displacement parameters are only quoted when the data and model can support them. A visually close fit alone is not treated as proof of a unique atomic model.
Typical deliverables
Figures and numerical results
Observed/calculated/difference plot, Bragg markers, Rp, Rwp and goodness-of-fit values, refined cell parameters and phase fractions where requested.
Editable research files
Parameter tables, CIF files, peak or Bragg data and a professional analysis report according to the confirmed package.
Pricing after data review
Routine single-dataset work is quoted separately from complex multi-phase, doped, poorly crystalline, batch or report-heavy projects. The exact deliverables, turnaround and revision scope are confirmed before payment.
From US$50
Request scope reviewCommon questions
Can you refine data collected on my own diffractometer?
Yes. Existing laboratory PXRD data can be reviewed remotely. Please include the original file and acquisition conditions rather than only a screenshot.
Does a low Rwp guarantee a correct structure?
No. Fit indicators must be read together with residual features, parameter plausibility, peak overlap, data resolution and model constraints.
Can the result be used in a manuscript or reviewer response?
Publication-ready figures, tables and technical wording can be included when they are part of the confirmed scope.
Send the diffraction data before payment
The dataset and requested conclusions are reviewed first so the method, price and achievable outputs are clear.
Submit XRD files