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Use cases

Spectra use cases

Six distinct NMR workflows Spectra assists — compound verification, dereplication, unknown identification, impurity hypotheses, natural products, and metabolites.

Spectra sits after acquisition and processing in TopSpin, Delta, or Mnova. Choose the analytical job that matches what is on your bench today: whether you are testing a proposed structure, screening an extract before isolation, or investigating unassigned peaks.

  1. 01

    Known hypothesis

    NMR compound verification

    Check whether submitted 1H and 13C data support a proposed structure before treating the assignment as closed.

    Input
    1H, 13C, solvent, field, proposed structure
    Output
    Ranked shortlist, 13C RMSD, competing isomers
    Call
    Support assignment, inspect neighbour, or acquire 2D

    Open workflow

  2. 02

    Extracts & fractions

    NMR dereplication

    Separate known library scaffolds from genuinely new analogues before committing columns and instrument time.

    Input
    1H, 13C (when concentrated), solvent, fraction context
    Output
    Known matches, close analogues, unexplained peaks
    Call
    Set aside knowns or prioritize fraction for isolation

    Open workflow

  3. 03

    Open-world search

    Unknown compound identification

    Produce a defensible shortlist when no structure is assumed, keeping shift residuals and unexplained signals visible.

    Input
    1H, 13C, solvent, field, optional MS formula
    Output
    Ranked candidates, per-shift residuals, leftover peaks
    Call
    Test top candidate, run targeted 2D, or flag unknown

    Open workflow

  4. 04

    Process & analytical

    NMR impurity identification

    Rank plausible explanations for unexpected signals beside a known major component without overclaiming confirmation.

    Input
    Mixture or cut 1H/13C, known major structure, process context
    Output
    Ranked impurity hypotheses and residual signals
    Call
    Spike authentic standard, isolate cut, or escalate to LC-MS

    Open workflow

  5. 05

    Extracts & fractions

    Natural-products research

    Rank scaffold analogues and spot diagnostic 13C shifts in enriched fractions before isolation campaigns expand.

    Input
    Fraction 1H and 13C, solvent, optional molecular formula
    Output
    Scaffold shortlist, C-shift discriminators, residual peaks
    Call
    Dereplicate common scaffold or isolate novel analogue

    Open workflow

  6. 06

    Biotransformation

    Metabolite identification

    Rank metabolite and conjugate hypotheses from isolated or enriched NMR datasets with explicit residual uncertainty.

    Input
    1H, 13C, solvent (D2O/DMSO-d6), parent structure or formula
    Output
    Ranked biotransformation candidates and shift residuals
    Call
    Overlay authentic standard or design confirmatory MS/2D

    Open workflow

Inside the Spectra review interface

Every use case follows the same transparent progression: upload your 1H and 13C dataset with optional chemical context, inspect peak picking, and review ranked structure hypotheses with matched versus unmatched evidence.

Spectra optional chemical context dialog showing formula, exact mass, solvent, and expected structure
01 / CONTEXT — Supply optional formula, exact mass, solvent, or an expected structure before reasoning begins.
Spectra interactive 1H peak-picked spectrum and signal table
02 / PEAK PICKING — Inspect detected chemical shifts, multiplicities, and normalized integrals on the spectrum.
Spectra candidate review showing matched and unmatched shift evidence
03 / SHIFT EVIDENCE — Review matched and unmatched evidence cards before accepting or rejecting a hypothesis.

Choose by starting point

Not every NMR question starts with the same evidence. Use this table to pick the right workflow and see what Spectra expects.

What you have in hand Primary job Minimum recommended NMR What makes a run successful
A proposed structure from synthesis, vendor, or literature Compound verification 1H + 13C, solvent, field Seeing whether the proposed structure ranks with low 13C residuals — or whether a close isomer still competes.
An unassigned sample with no assumed structure Unknown identification 1H + 13C (plus formula/MS when available) Getting a reviewable shortlist — or flagging the sample as unknown when the data cannot separate candidates.
Unexpected minor peaks beside a known major component Impurity identification Mixture or enriched-cut 1H + 13C, known parent Narrowing extra peaks to two or three chemically credible hypotheses to spike or isolate.
A crude or semi-pure extract with recurring signals Dereplication 1H at minimum; 13C on concentrated fractions Stopping isolation early when a component matches a known scaffold with small shift residuals.
Enriched botanical, microbial, or marine fractions Natural-products research Fraction 1H + 13C, solvent, optional MS formula Separating known scaffold members from analogues whose 13C shifts justify preparative chromatography.
Isolated or enriched metabolite from an incubation or biofluid Metabolite identification Enriched 1H + 13C, parent structure Ranking phase I/II or endogenous candidates while keeping unexplained conjugate signals visible.

By laboratory environment

If you are evaluating Spectra for a team or facility rather than a single spectrum, see how it fits your operating context:

03 / SHARED INSTRUMENTATION

NMR core facilities →

Standardize the pre-consultation check across non-specialist users before they book staff time.

Analyze a spectrum free See a worked example