Answers alongside the spectrum.

It retains the workflow spectrum → resonance → attenuation → diffusion → shape and size. The spectrum is central to the analysis, and each resonance has its own points, exclusions and calculations for each ramp.

The improvements let you inspect local maxima, conditions, models and reports. D, Rh and apparent mass are distinct results: a ppm match, good fit or shape illustration alone does not confirm molecular identity or geometry.

Download the ZIP for 64-bit Windows, extract the entire folder and open its launcher. Keep the executable, libraries, data and documents together; moving only the executable leaves necessary components behind.

The package includes the .NET 10 runtime. You do not need a separate .NET installation or Office to calculate or export reports. If it does not start, first check that you extracted the entire folder and are using the Windows x64 distribution.

Update to 2.9.1 while preserving your work

1. Save the open project and retain a copy of its JSON file. Wait for imports, calculations or saving to finish, then close the older version. Use Exportar propios for an additional copy of custom probe profiles if desired.
2. Download the Windows x64 2.9.1 ZIP from the DiffAtOnce Legacy page and extract it completely into a separate staging folder. Check that the executable, libraries, data and documentation are present; do not run from inside the ZIP.
3. To retain installation identity, back up the complete previous program folder and replace its contents with the complete new package, keeping the same absolute path and Windows account. Do not mix DLLs from different versions or delete user data stored outside the program folder.
4. Open DiffAtOnce.exe at that path and check 2.9.1 in the sidebar. Reopen the project copy and check its ramp, applied profile and results. Retain the backup folder while verifying your work.

You may instead run the package from a new folder, but changing its path creates a different installation identity and may require new registration and approval. Check the folder used by your shortcut. The custom probe registry and preferences belong to the Windows user and are stored outside the ZIP; applied calibration snapshots remain inside each project. Updating does not recalculate a project, transfer a licence to a different computer/user, or remove an existing block or expiry.

Registration is manual by default. Solicitud enviada · pendiente de aprobación (Request sent · awaiting approval) confirms a signed, verified server response: this copy was received, but an administrator still needs to authorize it under Copies and installations. Continuar en la aplicación remains disabled while waiting. No approval deadline or automatic email is guaranteed.

After review, connect and select Comprobar aprobación (Check approval). Retain the identifier and same installation; you do not need to register again or create a web account. If No se ha confirmado la solicitud appears, review connectivity and the message, then use Reintentar solicitud de autorización: that notice does not confirm receipt. Blocking, expiry and unverifiable signatures have distinct states.

Copiar identificador only copies the ID. For help before approval, use Soporte web and include Legacy, version, state and visible ID; never share identity.dpapi or credentials. Integrated support requires a previously approved copy, and a ticket does not grant access. Read the registration steps.

Windows registration and the Legacy Online account are independent. Web approval does not authorize the desktop copy, and an approved installation does not verify a web-account email. Approving the application permits use; it does not validate scientific results.

A pending copy does not receive offline access. An active signed authorization allows work during the configured offline period: 24 hours by default, administratively configurable from 1 to 168 hours. Check the displayed status and remaining period; reopening the program does not renew authorization.

The licence is checked at startup and every 15 minutes, and validity is reviewed every minute. Integrated help can be read offline. If authorization expires, save and retain your work and review access when connectivity returns.

Neither deletes experimental files or projects. Save a recoverable copy and retain the originals. Recovering a file and approving a licence are separate processes; reopening the project does not alter authorization status.

Review the displayed reason and status and contact administration where appropriate. Do not change the clock, signature or licence files to simulate approval.

Analysis uses your local files. Access control checks authorization for the installation; it does not need to transmit spectra or issue commands affecting your scientific data. Blocking does not delete those files.

Projects and reports may contain notes, labels, conditions and provenance that you saved. Review their contents before sharing and retain your own backups. A licence signature or file hash does not certify the chemical accuracy of an analysis.

Select the complete folder with its subfolders. The reader detects 1r and 2rr together and, by default, all pdata numbers. Samples, acquisitions, processings and incompatible conditions are separated; alternative processings are not combined in one fit. If the same pdata contains 1r and 2rr, the matrix takes priority and a diagnostic is recorded. Retain acqus, procs and, for matrices, acqu2s, proc2s and associated lists. Raw fid/ser files require prior processing.

In Espectros, the picker shows format, processing and row or experiment range. Origen y detección contains source paths, original D/P parameters, temperature, gradient shape and importer evidence. Displayed δ (P30) and Δ (D20) values are suggestions to check against your pulse sequence.

A 2rr file may contain a candidate diffusion series, a D map, a spectroscopic 2D dataset or an unconfirmed axis. Maps, spectroscopic 2D data and padding can be explored but are not fitted as attenuation. Unknown-axis review is only available when layout, counts and row correspondence are compatible and do not contradict processing evidence. A checkbox cannot override contradictory evidence.

Under Proyecto → Opciones de importación Bruker, retain all-processing detection or explicitly restrict the pdata number. Review GPZ[6] if your sequence uses another index. A list without declared units retains its original values; percentages are not inferred from magnitude or folder numbers.

Open Revisar lista y eje… to declare percent, fraction, G/cm or T/m with provenance. Original values are read-only. G/cm and T/m require calibrated maximum gradient in T/m and its source; D calculation uses the same maximum. Reconvert the original list to change it. You can also edit documented percentages in g · %: gradient resets automatically separate blocks. Manual decisions are retained by spectrum; affected results and noise-tail proposals require recalculation.

Why can I not calculate D from a map or an earlier project?

D-map rows represent diffusion values, not gradient increments; a spectroscopic 2D axis is not a ramp either. These blocks and padding cannot enable attenuation fitting or diffusion-result export. An unknown axis only permits documented review when the importer identifies compatible correspondence.

Earlier Bruker projects without the new provenance are preserved, but their old association is not reused for calculation. Save a copy and reimport the original folder to identify current blocks.

Can I change the maximum gradient after declaring G/cm or T/m?

The physical list is converted to percentages using the declared maximum. Changing only that maximum would create an inconsistent scale, so the application blocks it. Open Revisar lista y eje… and reconvert the original list using the correct calibrated maximum and source. Review parameters and recalculate afterwards.

Can I cancel import?

Yes. Cancelar importación stops without committing a partial project; the previous project is retained. Status reports completed acquisitions. Check diagnostics and the final message before analyzing new data.

No. They may start at 1, contain 22 acquisitions or have another length. The application proposes ramps from acquisition metadata and gradient restarts and retains the association with each actual experiment.

In Espectros, review the candidates and press Usar serie. Check boundaries, nucleus, pulse program and timing before calculating. Do not combine incompatible blocks to complete a ramp; each resonance and ramp retain their own settings and results.

How do I compare ramps?

Under Revisión científica… → Ajuste y rampas, compare saved results alongside nucleus, solvent, method, calibration, timing, T and η. Different or undeclared conditions are flagged for review. The table retains snapshot date and status; opening it does not recalculate.

Select a compatible series before calculating. For a missing gradient, review the GPZ index, list and units or enter an explicit documented value. The initial index is GPZ[6], but your sequence may use another entry.

Do not substitute zero for a missing value or infer units from magnitude. Retain excluded acquisitions for review; the warning prevents mixing pulse programs or timing that do not describe the same fit.

Enable Seleccionar resonancias and click the signal in the spectrum. The click snaps to the highest original sample within a small horizontal neighbourhood in the view. You can enter ppm manually or click an existing line to select a resonance already created.

Inspect the glowing point and its local neighbourhood. Tracking finds the highest original intensity within each spectrum's window; it does not follow the global maximum. Zoom in when nearby signals make clicking difficult.

Zoom and frame the plot

Choose Zoom por recuadro (rectangle zoom) and drag a box at least 6 pixels wide and tall. Either direction works, including a reversed ppm axis. Escape cancels without changing the view or selection. Desplazar pans; return to Seleccionar resonancias to create another signal. Clicking an existing marker also selects it in rectangle mode.

The wheel zooms XY around the pointer; Shift + wheel changes X only and Alt + wheel Y only. Ajustar XY, Home or a right click restore the complete extent. Ajustar X preserves Y; Ajustar Y uses original samples inside the visible X interval, ignoring peaks outside the window. Attenuation provides XY/Y fitting. Resizing preserves zoom and cancels a pending gesture.

How do I move or close the point's window?

Drag the result card away from the spectrum; it stays inside the plot. Click × to close the full card and the marker to reopen it. A compact label may remain. Choose another Resonancias row or marker to switch results; this also works with Zoom por recuadro active. Escape cancels an unfinished drag and restores its starting position. These actions do not change D, Rh, mass or original points.

Review the reference spectrum and window under Punto monitorizado y ventana. If the stored centre is on a flank, explicitly use Centrar en cima. Use Volver a localizar to apply a different tracking window.

These operations re-extract maxima, retain history, gradients and manual exclusions, and require a tail review and recalculation. Narrow the neighbourhood if a taller neighbouring signal is present. A crest is not invented when original spectra are unavailable.

Switching only between Automático and Referencia fija changes the point you inspect. Automático shows the highest local maximum among included spectra; Referencia fija lets you choose an experiment. This visual selection does not alter intensities, exclusions, D, Rh or mass.

Volver a localizar and Centrar en cima do re-extract data. Reports distinguish I espectral original from I utilizada, which may have been edited. Review the fit and recalculate after re-extraction.

Revisar cola proposes excluding a terminal region consistent with a signal floor or noise. The criterion depends on the data; it does not impose a universal cutoff at 0.5 on the attenuation plot's horizontal axis.

Inspect the diagnostic and residuals. A positive plateau or gentle curvature may indicate overlap or more than one component and is not removed merely to increase R². You can declare a manual relative threshold and use Restaurar cola to reverse automatic exclusions.

Tail detection or restoration can also be reversed with Deshacer (undo), retaining manual decisions and each ramp's settings.

Yes. Click a point in the attenuation plot to change its inclusion. You can also review intensity and gradient in the table. Selection is retained for each resonance and ramp, and original points remain available.

Manual exclusions are independent of automatic tail review. Changing data or selection invalidates the previous fit: recalculate before interpreting or exporting. Non-positive intensity requires checking phase, baseline and signal; do not force the logarithm by changing its sign.

Deshacer/Rehacer reverses intensities, gradients, masks and other scientific changes: up to 40 steps on Windows and 12 in Online per open project. A new edit clears the redo branch; original spectral arrays are preserved.

Can Refine R² select calibration points?

Yes. In Probe calibration, select a row and click Refine R²: compare a proposal targeting 0.9999, exclusions and reinstatements before Apply selection. It retains at least six points, 60% of eligible points and 70% of the squared-gradient span. Undo refinement restores the earlier selection. An unmet target is reported; high R² obtained by selection does not establish a physically valid calibration. Review and recalibrate G100 after applying.

Check the active ramp, included points, nucleus, pulse sequence, timing, gradient shape and calibration. The absolute route requires a calibrated maximum gradient; the external-reference route needs a standard and compatible conditions.

Review temperature and viscosity and apply only appropriate corrections. Reference, temperature and viscosity factors remain separate; do not reapply a correction already incorporated. The effective result conditions are the conditions that should accompany D and Rh.

Does detecting TBO mean my gradient is calibrated?

No. Detection compares PROBHD, serial/instrument, nucleus, timings and waveform with a documented profile; it does not measure a new calibration. TBI, TBO, TBI LF and BBFO recipes use Dref=1.902 ×10⁻⁹ m²/s with no implicit temperature correction. Ambiguous matches require review. An older project retains its profile: historical TBO Gmax≈0.4807882547 T/m is distinct from the new literal TBO G100≈0.4510410777 T/m. Do not transfer maxima between recipes or replace them with a nominal value.

Should I double P30, and can I accept any suggested viscosity?

Enter δ per lobe: P30/1000 ms. The STE-BPP model uses 2δ internally; do not also double the input. Δ and τ must match the program. A pure-liquid curve is used only within its interval; CDCl3 explicitly uses the CHCl3 approximation. Mixtures, D2O and matrices without a curve need documented η.

D obtained from slope, sequence and gradient can be calculated while η is pending. Rh, shape and mass then remain pending; no viscosity is invented to display them. A correction based on reference Rh or explicit η change does require a positive value. The complete report requires η for its hydrodynamic sections; meanwhile, CSV or spectrum EPS can preserve data.

How do I add a probe and apply its absolute calibration?

Under Difusión → Gestionar sondas y calibraciones, choose Nuevo or Duplicar. The four original profiles are protected. Complete name, nucleus, identity and provenance; absolute mode requires G100 absoluto · T/m and its source. With a valid reference, Derivar G100 desde el patrón obtains its documented equivalent maximum. Review the sample's sequence and waveform.

Press Guardar perfil, then Aplicar a esta rampa, and recalculate affected resonances. Editing the registry does not replace snapshots in earlier projects. Exportar propios and Importar JSON exchange profiles with Legacy Online; Eliminar propio retains applied snapshots and history. The automatic-matching checkbox enables compatible proposals only; manual application remains possible after review.

Is fitting error the total uncertainty of D?

No. Revisión científica… shows residuals and error conditional on the line and entered parameters. Gradient, timing, reference, T, η, corrections and model may add uncertainty. Under Incertidumbre y medición, record standard contributions with units, method and evidence. They combine only with declared, documented independence; vanishing covariances and missing calibration are not assumed.

Yes. Open Patrón interno… from Espectros, or Elegir / revisar referencia… from Difusión. Choose an existing resonance or use Seleccionar pico en el espectro to capture its original local maximum. Guardar señal pendiente requires neither D/Rh nor confirmed identity: it also accepts uncatalogued signals and CSV traces without ppm, with correction disabled. Esc or closing review retains the previous reference.

Library candidates respect nucleus and matrix, including solvent, TTMS, TSP and TMS. Confirmar y activar patrón requires identity review, operational Rh or D at measurement temperature, and the source of any manual value. The chosen name, pending/confirmed state and expected D or review reason are visible. Each ramp retains its own choice; an incompatible change in temperature, nucleus or solvent requires reference review. Suggestions never confirm identity automatically.

Inspect companion signals, windows, overlap and reference conditions. A signal near zero does not establish TMS or TTMS. Also check that the reference correction was not already applied to the result you intend to use.

Ranking by compatibility does not confirm identity or apply factors. TMS, TSP, DSS and HMDSO overlap with other species; TTMS requires confirming the bottle identity. New ppm-only references do not contain invented D/Rh values. Consult source conditions in the guide.

Must I know D before measuring reference slopes?

No. In Probes, import data first and use Read all ramps. Pick the peak or a fixed ppm window and click Calculate all slopes: each spectrum supplies its original local maximum and each row retains its own fit and exclusions. Incompatible rows retain diagnostics. Dref, temperature and complete timing are required only to explicitly calibrate a row, not to fit its slope. Saving that probe and applying it to analysis are separate actions.

Which literature D can I use for water, HDO or another solvent?

Select a reference with confirmed nucleus, medium/composition and isotopologue, and review its source. An implemented curve calculates only inside its published domain; fixed records have a 0.1 K temperature tolerance with no table interpolation or extrapolation. H₂O, HDO in D₂O and D₂O diffusion are not interchangeable. If no record matches the row's actual temperature, enter documented D manually. A suggestion from SOLVENT alone does not confirm the species, and viscosity does not automatically determine Dref.

Cloud library pairs the application with your account using a browser-authorized code. It synchronizes owned and inherited probes without duplicating them; updates preserve previously applied calibrations. Request access using the owner's email; only approval of explicitly selected probes grants read access. Grants can be revoked and inherited probes are duplicated only as an explicit new private copy. Cache date and connection errors remain visible.

Can I save or average the complete ramp study?

Export study… retains all rows, points, sources and diagnostics as JSON. A profile is derived from one explicitly selected row; ramps, temperatures and probes are not averaged. Cloud saving retains that row once plus other valid fitted rows, including slopes awaiting Dref. A batch is limited to 33 ramps, 2000 aggregate points including excluded points, and 192 KiB of evidence; profile plus evidence is limited to 256 KiB. Exceeding a limit blocks saving without truncating or automatically omitting rows. Preserve the complete local study. Synchronization does not apply a profile to earlier results either.

Under Sugerir forma…, provide dimensions or structural information with its provenance. Review anisotropy, symmetry and the approximation's limitations before applying it. A spectral family supplies context but does not automatically select geometry.

A scalar D or isolated ppm does not determine a unique shape. For flexible chains or branched structures, explain which conformation or equivalent solid you are representing. Rh is an equivalent radius under the selected model and conditions.

The illustration responds to Q, defined in the guide as the semiaxis ratio. At Q equal to 1 it represents the spherical limit; values close to 1 can look little different from a sphere.

Check the applied parameter and model before interpreting the image. An elongated or flattened ellipsoid should correspond to appropriate geometric evidence, rather than a value chosen solely to make the illustration look different.

It means the iteration met its numerical criterion with the specified parameters. Inspect solvent radius, shape model, factor and iteration history. Numerical convergence does not show that the correction is physically applicable to your sample.

The estimate changes with the selected microfriction model. A non-converged result is not presented as a valid final number; its provisional history remains available. Retain the model and conditions when saving or exporting.

Zonas moleculares, Zonas y tipos… and Moléculas y picos help compare ppm, nucleus and solvent with documented zones, families and references. Their intervals may overlap, and the search margin is distinguished from the published interval.

Check companion signals, multiplicity and matrix. A match or several compatible windows do not confirm identity or connectivity. Saving a label is an explicit decision for each resonance and does not change D, Rh, the shape parameter or mass estimate.

Candidates appear when a crest is selected

Clicking a peak automatically displays Moléculas sugeridas (suggested molecules): named molecules compatible with the monitored crest ppm and the active acquisition nucleus and solvent. Cards include Ventanas compatibles (compatible windows), source and DOI; Ver referencias… opens the extended catalogue. Opening that catalogue is not required to see the first candidates. Selecting another signal, visual reference or ramp refreshes the list; it does not reuse identification from an earlier calculation.

If the nucleus or solvent is missing, open Contexto bibliográfico (bibliographic context) and declare only information you have checked. This declaration is saved per acquisition, separately from NUC1, SOLVENT and calculation parameters. There is no assumed ¹H/CDCl3 default. Contradictory or mixed conditions require acquisition review. No match is reported explicitly; indicative regions/families and possible standards remain distinct from documented molecule matches.

Review windows and companion signals in the reference: they are catalogue positions, not detected peaks or proof of identity. Etiquetar candidata (label candidate) saves your chosen hypothesis and the crest observed at that time. It does not establish structure or automatically change a previous label, D, Rh, mass, shape or internal standard. Review the assignment after changing context.

Catalogue sources and coverage

The catalogue retains historical observations from Gottlieb 1997 and Fulmer 2010. A bounded extension from Babij 2016 adds 32 ¹H windows for 2-MeTHF, CPME, isopropyl acetate and L-ethyl lactate in CDCl3 and DMSO-d6. Companion signals must support each pattern; specific windows do not add broad bands across the plot.

Two later corrections are documented: tert-butanol in CD3OD (CH3, 1.40 → 1.22 ppm) and pyridine in CD3CN (¹³C CH(3,5), 127.76 → 124.77 ppm). Historical values remain browsable but are excluded from current candidate matches. IUPAC 2001 and Wishart 1995 explain referencing conventions: TSP/DSS, pH and temperature matter; a ppm reference does not itself provide diffusion calibration.

Is multiplicity detected automatically?

No. Review compares selected resonances with catalogue companions and exposes evidence, sources and absences. Document observed multiplicity, method and evidence per resonance and ramp. Bibliographic multiplicity or a ppm match is neither a measurement nor confirmed identity.

You need a resonance and ramp with current D and a calibration whose applicability you have reviewed. Alta dilución allows PS or PPG. A concentración uses the historical common model of PS origin and requires solute and solvent masses in mg.

The main card shows g/mol, method and active signal, followed by D, temperature and viscosity. Tus resonancias compares available masses using relative bars; they are not uncertainty intervals or intensity values. The equation stays in reports and methodological documentation. Alcance y limitaciones expands interpretation; use the selector to switch signals.

The output is apparent molecular mass, not Mn, Mw or PDI. Conditions come from that ramp's calculation. An unsupported, stale or unsolvable result does not receive an invented mass. Curve sensitivity and the partial fitting error are not a total experimental uncertainty.

PDF and PS provide a vector report with multiple pages. PS is authentic PostScript and needs a compatible viewer or printing workflow; exporting it does not require Office or Adobe. EPS contains one vector plot on a single page, and a spectrum plot requires available spectral data.

Excel organizes data into eight sheets. CSV retains intensities, gradients and selection; keep its .metadata.json too. Export the current calculation for the chosen resonance and ramp. If the report rejects edited data, recalculate before trying again.

Guardar retains a versioned JSON project: spectra, resonances, selections, editable values, results per ramp, labels, decisions, history and hashes. Reopening restores that state; saving a draft does not automatically update its calculations.

If you changed data, selection or parameters affecting the analysis, recalculate before interpreting or exporting. Also check the active ramp. Retain originals and a recoverable project copy; a hash verifies file integrity, not calibration.

How do I recover changes, and what happens with an invalid file?

Windows offers restore, discard or decide later for a local copy created every 60 seconds when changes are pending and no other operation is running. Autosave does not replace Save. Up to three .bak copies retain earlier states; a damaged latest recovery may use an earlier valid backup. The whole project is checked before replacing the open one; an invalid file retains your previous state.

Online offers a local draft in that browser and account. Download your own copy: clearing browser data can remove the draft. Cloud Versions opens up to two earlier revisions as a local copy; total account history is limited to 50 MiB. A revision conflict offers save as copy. A disconnection does not confirm private saving.

How do I move a project between Windows and Online?

Export and import .exchange.json. It retains acquired order, units, decisions, settings by ramp, provenance and original results with engine version. Review Revisar intercambio before recalculating. Source results remain snapshots, unsupported features remain for review, and import does not recalculate silently. Online's compact native .diffatonce file opens in Online.

Light mode adapts spectrum, marker and label contrast and line width to keep them visible. Use Ajustar Y after zooming X to frame small signals without changing original intensity. You can change the theme in the sidebar; the preference is remembered without altering spectra or results. Help is available in Spanish and English, while the main interface retains its Spanish controls.

Use Ayuda / Help · ES / EN to open the guide or Preguntas frecuentes / FAQ for these answers. In the help window, choose User guide or Frequently asked questions (FAQ) and switch language with Español / English. Each question offers Read guide to open the related topic.

F1 opens help and Ctrl+F focuses its search. Search ignores case and accents and accepts terms separated by spaces or commas, such as TTMS,TSP. Integrated content can be read offline; changing language or article does not modify your project.