Windows · resins and batches
From an organised batch to a traceable report.
Identify samples and ramps, review standards and conditions, and retain the review you actually export.
Guide reviewed · 7 November 2026 · ResinAtOnce 0.51.100 · Calculation times depend on data and hardware.
Open a copy and name the study
Under Project and batch, open the existing project or select the batch folder. Save a copy under a new name before changing the recipe. Preserve the original Bruker directory structure.
Before continuing: Check sample, folder, experiment numbers and pdata processing; a renamed folder does not establish a different chemical identity.
Review the complete ramp plan
Visit the samples and their ramps. EDITING identifies the visible context; inclusion checkboxes identify what will be calculated. Review each ramp’s experiments, gradients, sequence, temperature and preparation.
Before continuing: If a spectrum or standard is missing, do not copy another ramp’s numbering or factor to conceal it.
Choose this sample’s signals
Under Spectrum and peaks, check ppm positions and extraction windows against each sample’s spectrum. Distinguish analyte signals from standards and controls. Review the same window throughout the ramp.
Before continuing: Do not transfer indices from another resin or turn negative intensities positive to make a fit run.
Confirm standard and temperature
Review TTMS in the assistant: selected signal, signed points, mask, D, R² and precision. A proposal is not yet a confirmed archived standard. If you need to reuse a factor from another ramp of the same preparation, open the explicit permission and review source and destinations.
Before continuing: Propagating a TTMS selection does not transfer its factor. Each destination retains its own temperature; working without a standard is a separate explicit decision, not an automatic repair.
Apply a recipe before calculation
Under Molecular weight analysis review engine, algorithm, calibration, molecular response and concentration. Compatible native TRAIn can use an automatic D-support proposal; compare its regressions and bounds with the manual range. Apply the chosen limits and confirm which recipe will run.
Before continuing: Edited limits, applied limits and a saved map’s axis are different states. Enlarging the drawing does not extend a calculated distribution.
Calculate the scope you selected
Choose current ramp, this resin’s enabled ramps or enabled batch. Read preflight per sample and ramp. Resolve each blocker from its own data; keep entries you have not authorised outside the operation.
Before continuing: A passed check permits the protocol to run; it does not certify chemical identity, absence of convection or absolute mass.
Separate summary, ramp and component
Review the global summary, then the labelled detail of each ramp. Inspect each signal’s fit, residuals, support and components. A dash means an admissible result or required assumption is absent: read its reason. Distinguish thresholded stored sigma, unfiltered sigma and between-signal standard deviation.
Before continuing: A descriptive Gaussian is not automatically a species. M at a central D is not distribution Mn or Mw.
Retain the average and export the same review
Under Calculate ramps and 2D average choose ramps and algorithm. Inspect the average and Original or Model representation. Add the visible figure to the report and check its confirmation and attached review. Generate summary and full reports from that same review; save and reopen the batch to verify it.
Before continuing: Changing the view does not recalculate the map. A report must identify review, sample and ramps; do not attribute a historical figure to a new calculation.
BEFORE CALCULATION · DOSY 2rr
Correct reading is not enough to calculate D.
Input review separates binary format, row correspondence and physical encoding. A matrix can be readable yet still not support a reliable diffusion calculation.
procs · proc2s · 2rr
Dimensions, XDIM blocks, numeric type, byte order and NC_proc scale. An axis displayed by procs does not replace a physical b vector.
acqus · acqu2s
Acquisition status, increment count, timings and GPNAM/GPZ. These arrays use zero-based indices. Pending acqu is not a silent substitute for acquisition-status acqus.
pulseprogram · gpnamN
Actual program instructions identify the active gradient; comments do not configure it. GPNAM supplies the declared shape, while gpnamN retains its samples and area factor when archived. There is no need to type an already-declared shape.
Difframp · difflist · gradient_calib
List, amplitude and shape are compared with the applicable calibration. Standard Bruker difflist includes waveform area; it is neither a percent nor to be shape-corrected twice. A custom list requires its documented convention.
- Retain available evidence: program, shapes, lists and audita/auditp. If history links 2rr to another acquisition, resolve provenance before assigning current parameters to it. An optional file’s absence alone does not establish that the experiment is invalid.
- If shape, amplitude or list conflict, read the finding’s code, file and reason. Do not automatically set GPZ to 100%, substitute SINE for SMSQ, or copy another sample’s calibration to remove it.
- A row confirmation does not resolve a physical contradiction. On Windows an explicit b list needs provenance and review for this exact input. The web laboratory does not offer that route here; do not substitute gradient fields for it.
- Changing files, path, processing, list or declaration invalidates the dependent review. Repeat it before calculation or export of a new calculation. Historical results remain historical: opening them does not reauthorise or recalculate them.
If the conflict cannot be resolved from the available data, retain the diagnosis and obtain a coherent export. Do not invent b or interpolate a missing acquisition; padding rows are never fitted.
WHEN COMPLETE
Your result should be reopenable and explainable.
Retain source, project, review, recipe, factors, findings and report. If a criterion fails, retain its reason too. Professional formatting and cross-application agreement do not replace scientific review.
Usage documentation; it neither runs calculations, changes projects nor experimentally validates a method. Historical screenshots in complete help retain their version and provenance.