DIFFATONCE PRIME

WPF · Windows x64 · 0.10.1

The whole ramp. Every decision.

A scientific Windows workspace for diffusion NMR: from acquired spectra to attenuation, distributions and traceable reports.

Learn to use Prime →See real screenshots

Research version · Existing distribution unchanged · No new public installer

ONE SHARED CONTEXT

01Acquired spectrum
02Attenuation & inversion
03D, Rh & apparent mass
04Evidence & report

General-purpose. Specific calibrations. Traceable decisions.

Actual interface captured on 29 Sep 2026 · TP194 case, 23 experiments · No retouched graphs or generated signals · Spanish application UI; bilingual guide. Context and limits ↓

WORKSPACE

Put the signals
at the centre.

Prime brings together spectral inspection, local calculation, maps and scientific review. Keep your selection while consulting its sources or returning to measured data.

Import and signals

Processed Bruker data, ramps, NC_PROC scaling, maxima, broad peaks, regions and attenuations.

Explicit calibration

Automatic/manual probe, SI b values, Gmax and known-solute calibration. Zero, one or multiple standards; reviewed temperature and viscosity.

DOSY / MwOSY

ppm–D or ppm–apparent-mass maps, Gaussian fields with retained signal and active-projection decomposition.

One peak, several views

Monoexponential D, ln(I/I₀), 1D distribution, peak/mean D, mean Rh and molecular moments where applicable.

Methods and control

TRAIn, MF-NNLS256, RAI-S, DOME-S, SILT and the local Diffusion-Inversion library. Visible regularisation, residuals and convergence.

Beatrix

Hover cards, pinned context, assignment hypotheses, sources and review. Optional configured local AI or API.

Alignment and convection

Drift diagnosis, reviewed aligned copies and convection analysis with its own requirements. No silent corrections.

Reproducible work

Batches, saved projects, recoverable parameters, DOCX/HTML, CSV, JSON and integrity manifests.

DOSY / MwOSY

The same acquisition.
Different questions.

Explore a D map, local region or apparent-mass axis. Calibration and active representation stay documented.

DiffAtOnce Prime 0.10.1 · The same result in dark mode · Experimental data — Experimental dataThe same result in dark mode
Changing theme does not change intensities, calibration, representation or results.

DiffAtOnce Prime 0.10.1 · Explore the molecular-weight axis · Exploratory derived view — Exploratory derived viewExplore the molecular-weight axis
MwOSY view derived from the experimental map with the high-dilution PS curve. An apparent-mass conversion example: it does not identify TP194 as PS or validate its absolute mass. No weighing data were invented.

FROM PEAK TO RESULT

Go beyond a single number.

Double-click to mark the local maximum and open attenuation. Compare intensity, ln(I/I₀), distribution and components without confusing a good fit with identification.

DiffAtOnce Prime 0.10.1 · From a peak to its distribution · Experimental data — Experimental dataFrom a peak to its distribution
Experimental region centred at 4.4182 ± 0.04 ppm. TRAIn is calculated on original signed data; standards are markers with no area.

DiffAtOnce Prime 0.10.1 · ln(I/I₀), regression and results · Experimental data — Experimental dataln(I/I₀), regression and results
OLS fit to every valid point in the experimental region. I₀ is the positive intensity at the lowest available b.

DiffAtOnce Prime 0.10.1 · Review points without hiding them · Experimental data — Experimental dataReview points without hiding them
Exploratory R²-based selection. Excluded points remain visible; the mask does not affect inversion or the map. Higher R² does not prove a more accurate D.

DiffAtOnce Prime 0.10.1 · Local components and moments · Experimental data — Experimental dataLocal components and moments
Descriptive separation of the calculated distribution. Moments use assigned bins, not Gaussian tails or identified chemical species.

Follow the peak workflow →

CALIBRATE WITH CONTEXT

Every factor has a source.

DiffAtOnce Prime 0.10.1 · Internal standards, reviewed individually · Real-case settings — Real-case settingsInternal standards, reviewed individually
Detection on the real ramp and saved settings. A ppm candidate does not confirm which substance was added.

DiffAtOnce Prime 0.10.1 · Medium, temperature and viscosity · Real-case settings — Real-case settingsMedium, temperature and viscosity
Settings for the real acquisition. Pure-solvent viscosity is a reviewable approximation, not a measurement of the mixture.

DiffAtOnce Prime 0.10.1 · Probe and b calibration · Real-case settings — Real-case settingsProbe and b calibration
Calibration window for the real case; no changes applied. A probe label does not determine Gmax.

DiffAtOnce Prime 0.10.1 · Diagnose before aligning · Experimental data — Experimental dataDiagnose before aligning
iCOshift-Prime review of the experimental spectra; no alignment applied. Unresolved cases do not mean there is no drift.

You can work without a standard. One or multiple standards require reviewed identity and conditions. Alignment, thermal calibration and convection review are different operations.

BEATRIX

One selection.
Its facts. Its sources.

Contextual help follows the peak and band. It offers assignment possibilities and checks, never an assistant-decided chemical identity.

DiffAtOnce Prime 0.10.1 · Beatrix: context, hypotheses and sources · Experimental data — Experimental dataBeatrix: context, hypotheses and sources
Experimental aromatic region. Documentary suggestions, such as a phthalic fragment, require checking other signals; they are not automatic identifications.

DiffAtOnce Prime 0.10.1 · Return to the acquired signals · Experimental data — Experimental dataReturn to the acquired signals
Measured spectra and local region. Common scaling and signal sign are retained; experiments are not individually normalised to match.

ACTUAL FEATURE STATUS

What you can do today. What remains research.

Operational · with review

Conventional DOSY

Bruker 1r import, local C# methods, attenuations, standards, temperature, viscosity, maps, linear fits, distributions and export.

Model-dependent

MwOSY and convection

High-dilution PS/PPG, shared concentration model and custom curve: apparent mass within their domain. Final convection correction requires an admissible physical review.

I+D / R&D

SPEN / ultrafast

Research modes and experimental contracts; two published packages for inspection. Specific reconstruction pending. The new ultrafast DOSY sequence is not yet validated.

SOURCES & OPEN DATA

Research with provenance.

Entries include publications, data, licences and limitations. Prime does not claim authorship of others’ sequences or code.

SPEN-DOSY · Lorandel et al. · Paper · Data · CC BY 4.0
UF-DEXSY · Kharbanda et al. · Paper · Data · CC0
iCOshift · Savorani, Tomasi & Engelsen · Original method · Python implementation
Diffusion-Inversion · revision-pinned C# library; provenance and licences in the package. Repository access depends on permissions.
FUNPOLYMER molecular framework · Publication and conditions

iCOshift-Prime and dual-Newton MaxEnt are modified in-house implementations. Method references do not imply full equivalence or experimental validation of Prime.

DiffAtOnce Prime 0.10.1 · SPEN and ultrafast: data with provenance · Published-data library — Published-data librarySPEN and ultrafast: data with provenance
Actual application library: published SPEN-DOSY and UF-DEXSY packages with DOI, licence and hashes. This screen is not a reconstruction of those experiments.

ABOUT THESE SCREENSHOTS

Real data, explicit interpretation.

Screenshots show TP194, ¹H/CDCl₃, a 23-experiment ramp. An in-memory copy of the saved project was opened and the 4.4182 ± 0.04 ppm region calculated in the application. Original data and source project remain unchanged. Only the display name was shortened and the local presentation path removed. Curves were not retouched.

The project retains its calibration: TTMS applied, thermal normalisation disabled (fT = 1), η estimated at 293 K. The MwOSY view uses PS only to illustrate the transformation. The first acquisition’s title has no weighings; no invented concentration is used.

These views do not prove chemical identity, component concentration, absolute masses or absence of convection. SPEN/ultrafast windows show a library, not completed reconstruction.

Public screenshot record and hashes ↗

01 / COMPLETE GUIDE