NMR Structure Confirmation Shouldn't Mean Folder Archaeology
Your NMR lab runs hundreds of experiments per week across Bruker, JEOL, and Magritek spectrometers. When CMC needs the full structural characterization portfolio for a compound — ¹H, ¹³C, COSY, HSQC — someone spends days hunting through TopSpin directories and shared drives. ZONTAL governs every FID, processed spectrum, and structural assignment into a cross-program context graph — so the characterization evidence is always one query away.
NMR Data Complexity
NMR spectroscopy produces multi-dimensional datasets — FID data, processed spectra, chemical shift assignments, and structural confirmations — stored in vendor-specific formats. Linking spectral evidence to molecular structures and chemical identity requires connecting NMR data to chemistry databases and characterization workflows.
NMR spectroscopists, structural chemists, and CMC analytical leads all depend on this data — yet each accesses it through different tools and workflows.
Vendor-Specific Formats
Bruker TopSpin directories, JEOL Delta files, and Magritek Spinsolve data each use proprietary structures. Converting between formats loses processing parameters and acquisition metadata.
Multi-Dimensional Experiments
1D proton and carbon spectra, 2D COSY, HSQC, HMBC, and NOESY — each experiment type generates different data structures that must be linked to the same sample and structural question.
Structure Confirmation Linkage
NMR data gains its full value when connected to molecular structures, synthesis batches, and other characterization techniques (MS, IR, XRD). Most labs manage this linkage manually.
Processing Parameter Variability
Fourier transform parameters, phase corrections, baseline adjustments, and apodization functions affect spectral appearance. Reproducible analysis requires preserving the full processing chain.
Vendor-Neutral NMR Data from Every Spectrometer
Every NMR vendor stores spectral data in proprietary formats — Bruker TopSpin directories, JEOL Delta files, Agilent/Varian VnmrJ data, Magritek Spinsolve exports. ZONTAL extracts all of them into a governed, searchable format — preserving raw FIDs, processed spectra, acquisition parameters, and processing histories so you can search, compare, and overlay structural characterization data across your entire NMR fleet.
Vendor-Neutral Structural Data From Day One
- Multi-vendor extraction: Bruker, JEOL, Agilent/Varian, and Magritek spectrometers are all supported — from benchtop to high-field instruments. Complex directory structures (experiment folders, processed data trees) are navigated automatically.
- FID + processed spectra preserved: Both raw time-domain data and frequency-domain processed spectra are captured — enabling reprocessing while preserving the original reported results.
- Multi-nuclear support: ¹H, ¹³C, ¹⁹F, ³¹P, and other nuclei are extracted with experiment-type-specific parameter capture — from routine proton runs to advanced 2D experiments (COSY, HSQC, HMBC).
- Full acquisition context: Pulse sequences, relaxation delays, spectral widths, number of scans, temperature, and solvent — all travel with the data, not locked in vendor software.
Contextualized NMR Data
An NMR spectrum gains its analytical power when connected to the molecular structure, synthesis history, and characterization portfolio it supports. ZONTAL builds these connections automatically.
Acquisition Parameters
Pulse sequences, relaxation delays, spectral widths, number of scans, temperature, and solvent — all linked to the experiment for reproducibility verification.
Chemical Shift Assignments
Peak assignments, multiplicity data, coupling constants, and integration values are extracted and linked to molecular structures in the context graph.
Structure Confirmation Link
NMR data connects to the compound's molecular identity, synthesis batch, and complementary characterization data (MS, IR, elemental analysis) in a single governed record.
Processing Provenance
Fourier transform settings, window functions, phase corrections, and baseline adjustments are captured — documenting every step from FID to reported spectrum.
Cross-Program NMR Intelligence
With NMR data governed and contextualized, ZONTAL enables structural intelligence that spans compounds, programs, and development phases.
Structural Comparability
When your CMC team needs to demonstrate batch-to-batch equivalence between lab-scale synthesis and the first GMP lot, ZONTAL overlays ¹H spectra with full provenance — acquisition parameters, processing settings, and instrument qualification — in a governed comparison package ready for regulatory review.
Impurity Characterization
A new peak appears at 3.2 ppm in your latest API batch. ZONTAL searches the spectral library built from every prior program — matching chemical shift, multiplicity, and coupling constants — to identify whether this is a known process impurity or a novel degradant requiring investigation.
Polymorph Screening
During solid-state screening, your crystallographer runs ¹³C CP-MAS on 40 crystallization conditions. ZONTAL indexes every solid-state spectrum against the compound's polymorph inventory, flagging conditions that produced new crystal forms or form mixtures — with DSC and XRD data cross-linked automatically.
Regulatory Submission Packages
When the regulatory affairs team assembles the Module 3.2.S.3 characterization package, every NMR spectrum, assignment table, and structural confirmation is already linked with full provenance — from instrument qualification through processing parameters to the final reported result.
From Data to Decisions — Automated NMR Analysis
Governed NMR data becomes actionable science when paired with purpose-built analytical software — spectral visualization, automated structure verification, and AI-assisted searching, all connected through ZONTAL's data backbone.
Web-Based Spectral Visualization
Browser-based NMR viewing through SciYNova Web — embedded directly in ZONTAL or in your ELN. NMR spectroscopists review, overlay, and reprocess ¹H, ¹³C, and 2D spectra without launching desktop software. One-click push to the full desktop application for advanced analysis when needed.
Automated Processing & Reporting
SciYGears automates NMR processing, analysis, and reporting pipelines that integrate directly with ZONTAL's governed data. Structure verification runs automatically upon acquisition — comparing acquired spectra against target molecular structures and reporting pass/fail outcomes without manual intervention.
Spectral Database & Similarity Search
Every governed NMR spectrum feeds a searchable spectral database. When a new peak appears at 3.2 ppm in your latest API batch, AI-assisted spectral searching finds matches or similarities across the entire institutional spectral library — identifying known compounds, flagging novel impurities, and connecting structural assignments to historical data.
Closed-Loop Structure Elucidation
When open-access structure verification fails, ZONTAL automatically escalates to expert core team analysis — triggering high-resolution 2D NMR experiments (¹H-¹³C HSQC, ¹H-¹H COSY, ¹H-¹³C HMBC, ¹H-¹⁵N HSQC/HMBC, ¹H-¹H NOESY/ROESY) and accurate MS/MS. Computer-assisted structure elucidation combines all spectral evidence into ranked structural proposals — then documents the complete workflow back to the ELN with full lineage.
ZONTAL provides the governed data backbone — SciY's analytical software (SciYNova, SciYGears) provides the scientist-facing analysis, visualization, and automation layer. Scientists work in tools they already know while ZONTAL governs the data journey from instrument to insight.
Supported NMR Platforms
ZONTAL maintains converters for the NMR platforms used across pharma R&D.
| Vendor | Models / Platforms | Software | Experiment Types |
|---|---|---|---|
| Bruker | AVANCE NEO, AVANCE III HD, AVANCE III, Fourier 80/300 | TopSpin | 1D, 2D (COSY, HSQC, HMBC, NOESY), DEPT, T1/T2 Relaxation, DOSY |
| JEOL | ECZ Series, ECZR, ECS Series | Delta | 1D, 2D (COSY, HSQC, HMBC), DEPT |
| Magritek | Spinsolve 60, Spinsolve 80 | Spinsolve Software | 1D ¹H, ¹³C, ¹⁹F, ³¹P, T1/T2 Relaxation |
| Oxford Instruments | Pulsar, X-Pulse | SpinFlow | 1D ¹H, ¹³C, ¹⁹F, ³¹P, 2D, DEPT |
Explore Connected Capabilities
IND Acceleration
NMR characterization data feeding directly into governed IND submission packages.
Tech Transfer
NMR method and spectral data transferred between sites with full analytical provenance.
CMC Readiness
NMR structural characterization feeding directly into governed CMC comparability packages.
Stability Intelligence
Solid-state NMR data tracking polymorphic stability across storage conditions and time points.
Governed NMR Data Starts Here
From FID extraction to cross-program structural intelligence — connect your NMR through ZONTAL's scientific data infrastructure.