POWDER DIFFRACTION · TOTAL SCATTERING · PDF ANALYSIS · STRUCTURAL MODELLING

Expert diffraction and PDF analysis for complex materials

We provide scientific analysis services for powder diffraction, total scattering and Pair Distribution Function (PDF) data. From raw measurements to publication-ready results, we help academic and industrial researchers extract reliable structural insight from complex materials.

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PXRD & RietveldAverage crystal structure

PDF AnalysisLocal atomic structure

RMCDisorder & correlations

DFTAtomistic interpretation

A few cases showing how the same kind of measurement plays out depending on what you're studying. Images and plots are illustrative.

01 — The idea

We infer structural pattern from raw diffraction data.

Every analysis starts the same way: counts on a detector, turned into a structural answer through careful reduction, refinement, and modeling.

$From raw detector data, to a processed diffraction pattern, to an atomic structure with local correlations$

02 — Case

Nanoparticles

Sub-10 nm particles broaden and weaken Bragg peaks. Total scattering recovers coordination environments conventional refinement can't reach.

$Electron micrograph of nanoparticle cubes, beside illustrative Bragg diffraction and pair distribution function plots$

03 — Case

Pharmaceutical molecules

Dense, low-symmetry powder patterns from organic crystals — used for polymorph identification and crystallinity tracking.

Tablets with a paracetamol molecule, beside illustrative powder XRD and pair distribution function plots

04 — Case

Single crystal

Discrete reflections index directly to a unit cell — the average structure resolved at its most precise.

05 — Case

Amorphous solids

No Bragg peaks at all. PDF is often the only quantitative route to short- and medium-range structure.

$A glass fragment with a magnified detail, beside illustrative X-ray diffraction and pair distribution function plots$

06 — Case

Battery electrodes

Cycling drives local disorder that average-structure refinement misses. PDF tracks it directly — pristine vs. cycled.

07 — Next step

For a quick solution, send us your data.

We'll take a first look and tell you what's possible within a few days.

Send your data →

Who we work with

For teams that need more than standard peak fitting

We support academic groups and industrial R&D teams working with complex functional materials who want to focus on the function of their materials and outsource the structure-solution problem.

Academic groups & industrial R&D

Working with complex functional materials and focusing on their function, while we take on the structure solution — from synchrotron, neutron or laboratory diffraction data.

Beamline users

Consultancy support to plan and carry out beamtime at high-energy facilities, and to follow up the data afterwards.

Materials R&D teams

Working on functional ceramics, energy materials, nanomaterials and disordered systems.

Local-structure questions

Projects where local structure, disorder or nanoscale effects are central to the scientific question.

What we do

Reciprocal-space and real-space methods, matched to your question

We combine reciprocal-space and real-space methods to answer specific structural questions.

Powder diffraction & Rietveld analysis

Phase identification, quantitative phase analysis and full-pattern refinement for average crystal structure.

PDF & total scattering

Real-space analysis of local structure, coordination environments and short- to medium-range order.

Advanced structural modelling

Reverse Monte Carlo, big-box modelling and DFT-informed interpretation for disordered and complex materials.

Data Rescue & consulting

Re-analysis of old or unused datasets, plus support for proposals, beamtime planning and instrument selection.

See all services →

Process

How a project typically runs

Send your data and question

You share raw or reduced diffraction / total-scattering data and describe the scientific problem.

Assessment and proposal

We review data quality, discuss feasible analysis routes, and propose a scope, timeline and quotation.

Analysis and modelling

We process the data, perform refinements and/or structural modelling, and validate the results.

Deliverables and interpretation

You receive processed data, fits, figures, tables, and a report explaining the structural conclusions and their limitations.

Example results

From data to deliverable

Every project ships with the fit, the residual, and the numbers behind it. The plots below are illustrative examples, not client data.

Rietveld refinement

Observed vs. calculated, with difference curve and reflection markers

Observed Calculated Difference Reflections

Rwp4.82%

Rp3.71%

χ²1.24

Pair distribution function

G(r), fitted over 1.5–20 Å with labeled coordination shells

Experimental G(r) Model fit

Fit range1.5–20 Å

Rw11.3%

1st shell1.98 Å

Example project — PXRD

Doped perovskite oxide

Question: phase composition and lattice parameters as a function of temperature.

Deliverables: Rietveld plot, difference curve, refined parameters and a short report.

Example project — PDF

Nanocrystalline battery electrode

Question: changes in local coordination upon cycling.

Deliverables: PDF plots, structural models, key distances and coordination numbers, and interpretation.

Why Analisa.D

Why Researchers Work With Us

Focused expertise in diffraction, total scattering and PDF analysis.
Experience with synchrotron, neutron and laboratory datasets.
Reproducible, well-documented analysis workflows.
Clear communication and interpretable results.
Flexible engagement for one-off projects and ongoing collaborations.
Confidential handling of data; NDAs available on request.

Discuss your dataset

Tell us about your material, data and scientific question. We will assess the project and propose an appropriate analysis strategy. No commitment is required at this stage.

Request an analysis

Prefer email directly? info@analisa-data.com