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NMR Workbook Suite™

The Ultimate NMR Data Analysis and Structure Verification Software

Streamline processing, analysis, and databasing of 1D and 2D NMR data with full suite of time-tested functionalities. Automate structure verification and other routine workflows with confidence.

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NMR Workbook Suite

Trusted by Companies Worldwide

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The Ultimate NMR Software for Data Interpretation, Structure Characterization & Knowledge Management

Backed by more than three decades of development and the most accurate spectral prediction in the industry, NMR Workbook Suite is a comprehensive NMR software application. It features a full suite of advanced processing, analysis, and databasing functionalities for all you NMR data. 

 

Use NMR Workbook Suite to:

Enable advanced processing and analysis of NMR data.

Automate structure verification and other routine workflows.

Report, share, and store complete NMR datasets linked with structures.

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Benefits

Get Quick Answers from Your NMR Data

Streamline Routine Analysis

  • Automatically process and assign peaks.
  • Synchronize peak picking and assignments across corresponding 1D and 2D NMR spectra.
  • Speed up routine processing workflows and provide consistency with macros.

Accelerate Advanced NMR Analysis

  • Identify compounds in complex mixtures.
  • Monitor your reactions closely and extract meaningful results with the Quanalyst tool.
  • Speed up non-routine calculations using the default macros and scripts, or create your own.

Confidently Verify Structures

  • Confirm and verify structures using various verification tools with much less time and effort than manual interpretation.
  • Automate structure verification to reduce the volume of data that requires manual interpretation by identifying the datasets that need only quick review and flagging those that require analyst attention.

Create Reports Easily

  • Quickly create a comprehensive report or customize report templates to suit your needs.
  • Assemble publication-ready data using popular journal templates.

Share Knowledge

  • Create a database of all your NMR data, linked with structures and interpretations in a fully searchable format to accelerate future structure characterization and enhance collaboration.

Eliminate Bias in Structure Characterization

  • Ensure the best structure is assigned to the experimental data without any bias added by the chemist.
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Enable High-Throughput Structure Verification Like Never Before

Webinar

Enhancing Structure Verification at Novartis: Our Workflow and Automated Structure Verification (ASV) in Action

Discover how Novartis standardizes data workflows, accelerates analysis, and enables automated NMR data processing with ASV, supporting hundreds of users and diverse samples across their open-access system.

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Webinar

Combined LC/MS and NMR for Automated Verification of Chemical Structures

Explore how Sanofi implemented automated structure verification (ASV) to streamline 1H NMR-based molecule validation, reducing repetitive tasks and improving efficiency. 

 

Learn more about their testing which revealed how LIMS integration, prediction database updates, and LC/MS integration ensure fast, reliable verification.

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How it Works

How NMR Workbook Suite Can Work for You

  1. Import 1D and 2D NMR data from major instrument vendors
  2. Manually or automatically process your spectra and assign peaks 
  3. Support your interpretation with automated structure verification, spectral database search, quantitation calculations, and more
  4. Generate customizable publication-ready reports
  5. Store live spectra and interpretations in a shared database
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Features of NMR Workbook Suite

    Data Import and Analysis
    • Import 1D and 2D NMR data from all major instrument vendor formats (Bruker, Agilent/Varian, JEOL, etc.)
      Review the list of supported formats
    • Manual or automated NMR data processing for routine workflows—Fourier transformation, calibration, peak picking, integration, multiplet analysis, solvent detection, reference selection, etc.
    • Exclude impurity signals and artifacts
    • Automatic alignment and attachment of 1D curves upon import for spectra
    • Attach chemical structures to all spectra
    • Compare multiple spectra
    • Annotate signals and spectrum regions
    • Synchronize peak picking and assignments across NMR datasets
      • Start by picking or integrating a peak in any spectrum to initiate synchronous peak picking or integration in the corresponding peaks in 1D and 2D spectra within the dataset
      • Automatically resolve overlapping 1H and 13C peaks from 2D NMR data
      • Hover over any peak for immediate color-coded feedback on the best possible assignment
    Quantitative Data Analysis
    • Monitor peaks in multiple spectra, extract information for kinetics studies and perform non-routine processing calculations using the Quanalyst tool
      • Use group mode to define a sequence of actions for a series of spectra
      • Pick the selected peaks, define by height or area, define the range of interest, and find maximal positions for shifting peaks in a series
      • See individual values of quantification or view the Table of Spectra with maximum peak height and other information for the series
      • Create quantitation graphs for quick review or export to Excel
    Mixture Analysis
    • Use NMR prediction for pattern matching of candidate components
    • Match a query spectrum (1D or 2D spectra) against available 1D and/or 2D databases
    • Targeted analysis of mixtures with known component
      • Quantify relative and absolute concentration of each component by defining an internal reference
      • View results in a color-coded table of components with weighted area and concentrations
      • Automated targeted profiling for batch analysis of mixtures
      • Prepare data for untargeted analysis of complex mixtures by PCA, using Intelligent Bucketing
    Automated Structure Verification (ASV)

    Automatically assess the fit between structure and experimental data with automated structure verification (ASV)

    • Verify experimental data against the predicted NMR spectra of:
      • Your proposed structure (Single Structure Verification, SSV) 
      • Your proposed structure alongside select isomeric and/or user-defined alternative structures (Combined Concurrent Verification, CCV)
      • All structures (including cis/trans isomers) generated based on the recorded data and molecular formula (Unbiased Verification, UBV)
    • The resulting Match Factor (MF) quantifies agreement between the structure and experimental data based on chemical shifts, integral values, multiplicities, and more
    • Combine these capabilities with batch automation options including automatic data retrieval and processing to enable high-throughput structure verification like never before
    NMR Spectral Prediction
    • Predict 1D and 2D spectra for any structure, mixture, or polymer
    • Calculate NMR chemical shifts and scalar coupling constants for 1H, 13C, 15N, 19F, and 31P nuclei from structure
    • Simulate exact experimental conditions including solution, field strength, etc.
    • Visualize prediction results in the form of spectra, plots or tables
    • Customize databases to improve prediction accuracy
    Data Management
    • Create database records that include analytical data; instrument metadata; chemical, biological and toxicological information; descriptive text notes; batch and project IDs; and storage of/links to associated documents (Microsoft Word, Excel, and PowerPoint; Adobe PDF; text files; and more)
    • Search internally created libraries and commercial libraries in ACD/Labs format
    • Search by molecular structure (exact/substructure/similar); Markush structure using query atoms and bonds; peaks, spectra, or other spectral/chromatographic elements; text or numerical values; formula weight or range; and a variety of spectral searching capabilities (peak/exact/similar)
    • Search multiple data fields simultaneously
    • Query multiple databases at the same time
    • Save complex search queries to perform similar searches in other databases
    Reporting
    • Print reports directly from the database record
    • Create custom report templates
    • Export to Microsoft Office documents (Word, PowerPoint), and Adobe PDF files
    Batch Handling and Integration
    • Automate data processing for series of NMR spectra with macros and scripts
    • Integrate your system with applications, such as LIMS
    Multi-Technique Processing & Analysis
    • Use the processing interface to handle all major analytical techniques in one software interface:
    • Analyze data for:
      • MS: Interpret spectra, confirm molecular formulas, and screen spectral libraries for unknowns
      • Chromatography: Smooth, correct baseline, peak pick, integrate
      • Optical techniques: Correct baselines, pick peaks, and smooth

    Product Comparison

    Capability NMR Workbook Suite Mnova Instrument Vendor Software 
    (e.g., Bruker TopSpin, JEOL Delta)
    Efficiently process 1D and 2D NMR ● ● ●
    Perform advanced analysis (qNMR, mixture, diffusion, kinetics) with regularly updated tools ● ◐ ◐
    Predict spectra with industry-leading accuracy ● ◐ ◐
    Confidently verify proposed structures using 1D and 2D spectra ● ◐ ○
    Reliably automate structure verification and other routine analysis workflows ● ◐ ○
    Store, search, and retrieve live spectra connected to analysis insights ● ◐ ○
    Work with data from all major vendor formats ● ● ○
    Analyze data from other analytical techniques in the same interface ● ● ○


    ● Yes   ◐ Partial/Limited   ○ No

    What Our Customers Are Saying

    “At Onyx we have been using ACD/Labs' NMR processing software for the past 15 years and have always found it very user-friendly, providing good quality spectra that can be presented in a clear manner that our customers appreciate.”

    Christopher Gill Onyx Scientific

    “The reason we introduced ASV for structure verification purposes is that we see it as a time saver for our team. Our major focus is on structure elucidation, so we want to work as little as possible on verification.”

    Dorina Kotoni Novartis

    “I can’t imagine manually processing data and assigning spectra ever again.”

    John Baker Pfizer

    Compatible with All Your Instruments and Techniques

    See all supported formats

    NMR Workbook Suite FAQs

    NMR Workbook Suite is a software application for processing, analyzing, interpreting, and managing NMR data. It supports workflows ranging from routine spectral analysis to advanced applications such as automated structure verification (ASV), spectral databasing, quantitative NMR (qNMR), mixture analysis, and reaction monitoring. The software helps scientists obtain reliable answers from complex NMR datasets while improving efficiency and consistency.

    NMR Workbook Suite supports a wide range of NMR data analysis workflows from routine structure verification to advanced analyses, such as quantitative NMR (qNMR), mixture analysis, high-throughput structure verification, and conformational analysis.

    For a deeper look at advanced analysis workflows supported by NMR Workbook Suite, see our blog post, NMR Spectroscopy Data: Beyond Single Structure Verification.

    Yes, NMR Workbook Suite includes industry-leading spectral prediction capabilities for both 1D and 2D NMR experiments, supporting nuclei including 1H, 13C, 15N, 19F, and 31P. For specialized applications, prediction models can also be trained using your organization's own experimental data to further improve accuracy within specialized chemical spaces.

    NMR Workbook Suite is designed to fit into existing analytical workflows regardless of instrument vendor. It supports data from Bruker, Agilent/Varian, and JEOL systems and works with a wide range of 1D and 2D NMR experiments. As part of the Spectrus Platform, it supports workflows involving multiple analytical techniques and integrates with broader informatics environments, including ELNs, LIMS, and enterprise data management systems.

    Automated structure verification (ASV) uses advanced spectral prediction and comparison algorithms to evaluate how well experimental NMR data matches a proposed chemical structure. NMR Workbook Suite compares experimental and predicted spectra, assists with peak assignment, and highlights discrepancies that may indicate structural issues. When mismatches are detected, the software can also help users investigate potential alternative structures.

    NMR Workbook Suite supports high-throughput NMR workflows through automation of routine processing and analysis tasks. Users can automate activities ranging from single routine processing steps to comprehensive workflows such as automated structure verification. These capabilities reduce manual effort, improve consistency, and accelerate analysis while maintaining confidence in results.

    NMR Workbook Suite enables users to create and manage searchable spectral databases containing NMR spectra, chemical structures, assignments, and associated metadata. These databases help teams share and reuse analytical knowledge, support compound identification workflows, and improve consistency across projects. By centralizing NMR data and insights, organizations can reduce duplicated effort and preserve valuable expertise.

    NMR Workbook Suite extends beyond the capabilities typically found in instrument vendor software by supporting advanced NMR analysis workflows, including automated structure verification (ASV), spectral prediction, and databasing of live spectra. Its vendor-neutral design enables unified analysis across mixed-instrument laboratories, and as part of the Spectrus Platform, it integrates with other analytical techniques and enterprise informatics systems.

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    Discover how NMR Workbook Suite can simplify complex NMR workflows and help you get more value from your data.

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