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Analysis and consulting for diffraction and total-scattering data
We provide scientific analysis and consulting services for structural modelling of your materials using powder diffraction data, total scattering data and Pair Distribution Function (PDF) data. We do not sell software; we deliver results, figures and reports tailored to your scientific question. Our work spans routine phase identification to advanced local-structure modelling for complex and disordered materials.
Service packages
Choose the depth that fits your data
| Package | When it fits | Deliverables | Typical timeline |
|---|---|---|---|
| Screening | Early-stage data; quick check of phase composition or data quality. | Data-quality review, phase identification, short written summary. | A few working days, depending on queue. |
| Standard analysis | Routine PXRD or total-scattering datasets requiring careful refinement. | Processed data, Rietveld and/or PDF fits, refined parameters, publication-ready plots, concise report. | 1–2 weeks for a moderate number of datasets. |
| Advanced modelling | Materials with disorder, nanoscale effects, or complex local structure. | RMC / big-box modelling where appropriate, model comparison, detailed interpretation, figures, extended report. | 2–4 weeks, depending on complexity. |
| Data Rescue | Old or unused synchrotron, neutron, or laboratory datasets. | Audit, prioritisation, selected re-analysis, report with key results and recommendations. | Agreed per project. |
| Consulting | Project design, grant or beamtime proposals, instrument selection. | Written advice, proposal text, measurement strategy, instrument specifications. | Agreed per project. |
Packages are indicative; final scope is agreed per project. Every dataset is different — contact us for a tailored quotation.
In detail
What each service covers
Powder Diffraction Analysis (PXRD & Rietveld)
Full-pattern analysis of powder diffraction data for phase identification, structural refinement and quantitative interpretation.
- Phase identification and qualitative analysis
- Rietveld refinement of average crystal structure
- Quantitative phase analysis (QPA)
- Unit-cell and profile parameter analysis
- Crystallite size and microstrain estimation
- Variable-temperature and multi-condition datasets
Typical deliverables: processed patterns, fit and difference curves, refined structural and profile parameters, phase fractions, plots and a short technical report.
PDF & Total Scattering
Real-space analysis for materials whose local structure is not captured by average crystallography alone.
- Total-scattering data processing and validation
- PDF generation and quality checks
- Structural modelling in real space
- Short- and medium-range order
- Local coordination environments
- Disorder and local distortions
Typical deliverables: processed total-scattering data, PDF curves, structural models, key distances and coordination numbers, figures and an interpretive report.
Advanced Structural Modelling
Atomistic approaches for complex structures, disorder and local correlations.
- Reverse Monte Carlo (RMC) and big-box modelling
- Atomistic models consistent with diffraction and PDF data
- DFT-informed interpretation of local structure
- Defects, local symmetry breaking, correlated disorder
- Comparison of alternative structural models against experiment
Typical deliverables: structural models, model–experiment comparisons, key structural parameters, high-quality figures and a detailed scientific report.
Scientific consulting
Support in developing projects
Powder diffraction and total-scattering methods often have to be planned before any data exist. We can advise on projects in which these experimental methods are essential — from the first idea to the experiment itself.
Deliverables and process
For every project you receive
- Processed data in standard formats.
- Fits (Rietveld, PDF, etc.) with residuals and quality metrics.
- Publication-ready figures and tables.
- A written report explaining results, reliability and scientific implications.
We usually work iteratively: after an initial analysis, we discuss results with you and, where needed, refine the models or extend the analysis.
Typical timelines. Screening: a few working days. Standard analysis: 1–2 weeks. Advanced modelling: 2–4 weeks. Timelines depend on dataset size, complexity and current workload.
Request an analysis
Tell us about your data and scientific question. We will propose an analysis strategy and estimated scope.
Prefer email directly? info@analisa-data.com