USER GUIDE · RESINATONCE 0.45.2
From your spectrum to the report. Step by step.
A practical guide to resin and polymer analysis, resolving blockers and understanding each result. Start with the quick route or jump straight to your question.
Start with the quick route ↗16 chapters · 11 application views · Español / English
Real interface screenshots using simulated data prepared for this guide. These are not experiments, validation results or a performance claim.
No chapters match this text. Try a shorter word or clear the search to see the complete guide.
01 · Your first measurement
Goal: obtain a reviewable result without confusing new settings with an earlier saved result.
- Open a project or select the Bruker acquisition folder. Check the preparation name and available ramps.
- Review spectrum, nucleus, solvent, sequence, gradients, d20 and temperature. Select signals by ppm in this acquisition.
- Give each signal its role: resin, reactive diluent, additive, impurity or solvent. Review standards or choose to work without an internal standard.
- Choose engine, method and mass model. If motion is suspected, open Diffusion and flow before treating results as final.
- Press Calculate and review attenuations, residuals and distributions. Then open Results and report and generate the document for the required scope.
A completed calculation is not a validated distribution. Keep the project and result folder with their provenance.
02 · Opening, updating and choosing an engine
ResinAtOnce is a research WPF application for 64-bit Windows. This guide describes 0.45.2.
- If the team has supplied a package, extract the complete folder and open ResinAtOnce.exe. Do not copy only the executable: its libraries, documentation and any included local models are required.
- Update into a new folder and retain previous projects and results. Never replace experimental acquisitions or start a second instance on the same running calculation.
- The native C# and diffusion-inversion · C# API engines run their included methods locally, without MATLAB or Python. Retain the package libraries. Only the MATLAB engine requires a compatible MATLAB installation and configured path.
- Select Spanish or English and an appropriate resource profile. Local Beatrix queries may take longer than documentary guidance; use Cancel to release resources when needed.
The team determines packages and distribution terms. This page does not announce a macOS or Linux installer or a new licence.
03 · Project, preparation and ramps
Each ramp must retain its acquisition identity and preparation conditions.
- In Project and batch, select the Bruker folder and review the experiment list. Check title, nucleus and sequence; a similar name is not evidence of equivalence.
- Check ramp boundaries, gradient resets and d20. Do not automatically merge experiments with different times or preparations.
- Enter solute and solvent masses in mg for each preparation. Check whether a weighing is cumulative before treating it as net mass.
- Save the project. When preparing a batch, review propagated signals and standards in each destination; spectral indices are not transferable between acquisitions.
Nominally identical samples can differ in concentration, temperature or calibration. Keep those conditions separate.
04 · Spectrum, signals and role in the resin
Select regions representing the resin and distinguish formulation components.
- In Spectrum and signals, inspect phase, baseline, resolution and overlap. Zoom to the maximum and review the region before adding a signal.
- Label each signal and review its ppm position and extraction interval. Do not automatically reuse indices from another sample.
- Choose its formulation role. Resin signals can contribute to the polymer summary; diluents, additives, impurities and solvents stay separate. Review historical signals with a pending role.
- Use Beatrix suggestions to investigate alternatives and companion signals. A ppm match neither confirms a species nor authorizes a standard.
Changing a selection or role does not rewrite a saved result. Recalculate or save an explicit revision before exporting new values.
05 · Encoding, units and temperature
The diffusion axis depends on the pulse sequence and gradient calibration, not only on fit appearance.
- Check probe, gradient shape, pulse durations and diffusion time used to calculate b. Check units before entering an absolute gradient.
- Use the experimental calibration for the probe and sequence. Do not replace a measured calibration with a nominal value to force agreement.
- Review acquired temperature and the selected thermal correction. If applying a standard and temperature, inspect the separate factors and their product; never apply the thermal factor twice.
- Measured D, normalized D and apparent mass are different quantities. Retain factors and conditions alongside the result.
A good R² cannot detect wrong gradient units. Working without an internal standard still requires correct encoding and instrument calibration.
06 · With an internal standard… or without one
You may use reviewed standards or calculate D without an internal standard, explicitly recording that choice.
- With a standard: identify the signal and check its region, overlaps, attenuation and expected-value conditions. Confirm the required review; a suggestion does not confirm it for you.
- Several standards may be present. Review which are active and primary, or how they are combined. Each retains its local fit and warnings.
- Without a standard: in Molecular weight analysis press Use D without internal standard · this ramp. Standards are disabled, not deleted, and fRef becomes 1. The thermal option does not change automatically.
- Press Calculate after changing this option. Check that results, map and report say No internal standard. To use a standard again, enable it, review its data and recalculate.
The laboratory TTMS Rh is not a universal constant transferable to any matrix. In MwOSY standards appear separately with D/Rh, not converted to polymer mass.
07 · Choosing PS, PPG or concentration
There are two high-dilution curves and one shared empirical concentration model. These are distinct choices.
- Select PS · high dilution or PPG · high dilution for the calibration you intend to apply. Both are high-dilution curves, not two concentration corrections.
- For the concentration system choose Concentration · shared empirical model (PS origin). It uses Dη(c) = Dη∞ exp[k(M) C^ν], with application-traced parameters.
- C is solute mass / solvent mass in mg/mg. It is neither mg/mL nor solute mass / total mass. Check both weighings before calculation.
- The shared model was developed with PS. Applying it to other families is an approximation requiring review; choosing the PPG high-dilution curve does not create a validated PPG concentration law.
- Check solvent, viscosity, output temperature and model domain. If compatible conditions are missing, retain D rather than forcing a mass conversion.
Mass is apparent. A linear-polymer calibration does not validate absolute masses of stars, brushes or branched resins. Selecting PS does not identify polystyrene in the sample.
08 · Calculating and reviewing inversion
Choose the complexity supported by the attenuation data, not the most attractive curve.
- Review engine, method, D range and grid size. Start with the recommended settings and open advanced mode when method-specific control is needed.
- Press Calculate and monitor the activity bar. Do not start overlapping jobs; Cancel preserves earlier complete outputs, not partial results as final ones.
- Compare signal and fit, residuals, phase when available, grid sensitivity and convergence. Review resolution limits before interpreting widths.
- Do not increase a tolerance just to obtain a passing label. A fit requiring review remains exploratory even when its visual residual looks small.
Different methods need not produce identical distributions. Compare the same data, extraction, range, normalization, standard and temperature before attributing differences to the algorithm.
09 · Is there convection? Diagnosis and next step
Open Diffusion and flow. The first decision is the operational signal diagnosis; detecting flow is not correcting it.
- Select ramps from the same preparation and press Analyze convection. Sample and standards are assessed separately.
- Read Convection detected, No detectable convection, or the warning that a decision cannot be made. No detectable convection does not establish absolute absence or a known detection limit.
- Open the curves and compare Dapp versus d20, real and imaginary attenuation, phase and residuals. Review extraction, noise and alternative models before interpreting a change as exclusively convective.
- If convection is not detected and other checks are adequate, continue the analysis. If detected or undecidable, follow correction/review guidance; the uncorrected diagnosis can be exported.
High R², a small baseline or a better-fitting flow model do not validate D or corrected mass.
10 · Taking a correction into results and reports
There are two possible origins: a convection-free control acquisition or physical inversion of the affected acquisition. They are not equivalent.
- Control route: select a convection-free acquisition of the same preparation. Review composition, concentration, ppm region and conditions. Do not copy D from another sample because it looks similar.
- Calculate control D and check stability. This preliminary D is not automatically the mean D of a distribution and does not by itself recalculate all masses.
- In the application-connected guide press Recalculate final results and report. Control attenuations are processed and distribution, D, Rh, apparent masses and moments are recalculated, with standards and temperature reviewed.
- Expert physical route: review motion encoding/first moments, noise, stability, prediction, standards and justification. An empty JSON template or a checkbox does not supply that evidence.
- Only a computed eligible revision can be applied to final results. Check the active table and report: they must record original convection and whether values originate from the control or a physical correction.
Without a valid control or sufficient evidence to separate diffusion and flow, no scientifically correct button can invent corrected D. Retain the diagnosis and plan a suitable acquisition.
11 · Calculating a DOSY / MwOSY map
The map links ppm to D or apparent mass. Changing the axis does not turn a hypothesis into an identity.
- Open DOSY / MwOSY and confirm the source: the edited ramp or the displayed-result acquisition, when available. Check its provenance label.
- In Parameters, review ppm range, excluded solvent regions, engine and method. Implemented TRAIn-MF, MF-NNLS256, RAI-S, DOME-S and SILT variants are available; inspect their specific options.
- Use the fast profile to explore and check the effect of points-per-bin averaging before finer review. Rank r describes numerical factors, not species count.
- Press Calculate map. Review attenuations: too few useful points or signal below noise may require omission or discrete treatment; do not force a continuous distribution.
- Choose DOSY · D, MwOSY · PS/PPG high dilution or shared concentration. Review standard and temperature. Fit to signals frames both axes; Full range also shows empty regions.
A DOSY map does not itself apply a convection correction. The visual threshold controls display only, not validation or truncation of full-projection moments.
12 · Modeling, projection and band assignments
Decomposition uses the active representation, Original or Model, not a different view from the one displayed.
- The Gaussian field is calculated automatically by default. Advanced options let you disable it or switch between Original and Model; projection is recalculated for that source.
- The model preserves unmodelled signal and keeps discrete support separate. Compare residuals and warnings: smoothing cannot recover missing information or turn visual width into physical dispersity.
- Click a side curve or choose a band, then select a map maximum. The highlighted band shows its estimated contribution and associated ppm maxima.
- Hover to see peak D, mean D and mean Rh, or peak mass, mean mass and conditional PDI for the chosen scale. Distinguish these global statistics from the local-signal review.
- Beatrix prioritizes documented polyester and alkyd fragments, then diluents and impurities. Open a candidate to review companions and sources. Phthalate may be resin or plasticizer; DPG does not identify PPG and aromatics do not identify PS.
These are hypotheses, not identifications: sharing D proves neither bonding nor a single species. Areas describe signal, not mole fractions; PDI depends on the response assumption and is not validated dispersity.
13 · Beatrix, sources and consistent suggestions
Guidance follows the active window and selected peak. Its role is to guide review, not alter the experiment.
- Use Live help/F1 for documentation and Explain / ask or Beatrix for a contextual query. Ask specific questions: what is missing, what a band represents, or why a revision cannot be applied.
- When hovering or selecting a peak, compare candidates, companions, nucleus and solvent. In DOSY/MwOSY the tooltip, panel and query use the same candidates for the active cross-peak.
- Open Evidence, details and sources. The knowledge base includes resin regions and solvent-specific ¹H/¹³C impurity tables. Proton DOSY proposals are not transferred to ¹³C.
- In Contextual suggestions you can review history, show advice, enable or pause cards and pause for ten minutes. Historical suggestions are not applied to another ramp.
- Documentary guidance does not pretend to be a model-generated answer. If a calculation is busy, wait or cancel; a query must not change signals, roles, standards or parameters.
Polymer coverage is not universal. Tables provide contextual evidence, not a library confirming any structure. A documentation update does not imply a new fine-tuning run.
14 · Distributions and components
Distinguish quantitative distribution review from the descriptive Gaussian field of a DOSY map.
- Open Distributions and load complete results. Review acquisition, signal, D/Mw scale and the displayed distribution.
- Inspect components and their selection, moments and limits. A numerical component does not itself identify a molecule.
- After changing a component or summary inclusion, use the explicit action to save/apply the revision to results and reports. A view change is insufficient.
- Check the final table and report scope after updating. Retain the earlier revision for comparison, without mixing both as independent replicates.
Component selection affects moments. A visual map fit must not be confused with an applied quantitative revision.
15 · Results, batch and DOCX report
The report must state what was calculated, which acquisition was used and which corrections were actually applied.
- In Results and report check the saved acquisition, ramp and settings. Result and editing do not match means the displayed output differs from the settings being edited.
- To resolve it, load that result’s settings to reproduce it, or recalculate from the current edits. Do not copy or rename an earlier table as a new result.
- Choose the view/scope: resin table, ramp summary or batch summary. Review included resin signals; different conditions must not be mixed into one average.
- Select language and generate the DOCX. Verify D, Rh, apparent mass, moments, standard warnings and the origin of any convection correction.
- For DOSY/MwOSY use Export figure and data and retain the projection revision. Keep project, exported data and manifests together; an image alone does not preserve all provenance.
Check the final report status. An exported convection diagnosis does not mean correction was applied; control-derived D and physical reconstruction have different origins.
16 · When something does not behave as expected
Start with context and the visible message; do not force a scientific requirement by changing a number.
- Cannot correct: open the Diffusion and flow guide and check your route. Importing first moments does not resolve pending noise, standards or instability. Without a valid control or identifiable model, export the diagnosis.
- Empty map or missing signals: review source, ppm range, exclusions, detector and visual threshold. Compare Original/Model and mass domain. Do not lower the threshold to interpret noise as a species.
- A standard seems to have another Rh: open Check references and local D. A global-band moment is not the local TTMS fit; review factors, viscosity and temperature before comparing.
- Calculation is slow: check engine, resolution, starts, iterations and search options. Try a relevant spectral range and fast profile; then verify that averaging does not change interpretation.
- Unexpected Beatrix proposal: check selected peak/band, nucleus and solvent; open sources and alternatives. No match does not establish absence.
- Problem persists: retain app version, full message, parameters, reproduction steps and a screenshot. Share only authorized data; never publish credentials or private experiments.
A user guide does not replace scientific review of each preparation and acquisition.
Before delivering the report
Check preparation and ramp, signal roles, calibration and temperature, presence or absence of standards, mass model, convection diagnosis and provenance of any revision. Open the exported DOCX and verify that it reflects the saved result you intend to communicate.
Read the scientific methodology →DIFFATONCE / MOLECULAR DIFFUSION