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NMR Workbook Suite

NMR Software for Data Analysis and Structure Verification

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NMR Workbook Suite Overview

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

ACD/NMR Workbook Suite is a comprehensive NMR software application. It features a full suite of advanced processing, analysis, and databasing functionalities for 1D and 2D NMR data from all major vendor formats.

Use NMR Workbook Suite to:

  • Process and analyze NMR data easily with synchronized peak picking and assignment across datasets
  • Reliably verify chemical structures
  • Quantify and analyze mixtures
  • Create comprehensive reports and publication-ready data
  • Share, manage, and store live NMR spectra linked with structures
Benefits

Get Quick Answers from Your NMR Data

Streamline Routine Analysis

  • Automatically assign and integrate peaks to better understand your spectra and sample
  • Make use of the most efficient data processing workflow with synchronized peak picking and assignments across corresponding 1D and 2D NMR spectra
  • Speed up routine manual 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

Perform Structure Verification

  • Confirm and verify structures using various verification tools with much less time and effort than manual interpretation.
  • Apply automated structure verification for high-throughput structure characterization

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

Process and Analyze: synchronize multiplet creation and peak picking throughout an NMR project. Attach chemical structures and view correlation arrows highlighting key assignments that support the proof of a structure.

Report: Create professional and high-quality reports using default or customized report templates in any format.

Database: Build a spectral database of all experimental spectra associated with a sample in one simple step. Individual database records can include chemical structures and analysis results (table of peaks, table of assignments, annotations, etc.).

ACD/NMR Workbook Suite Add-On for Known Structure Identification

Hover the cursor over peaks or atoms to view assignments

Hover the cursor over peaks or atoms to view assignments

How it Works

How NMR Workbook Suite Can Work for You

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  • 1 Import 1D and 2D NMR data from major instrument vendors
  • 2 Automatically process your spectra and assign peaks
  • 3 Evaluate the match between the experimental data and predicted spectra (for structure verification)
  • 4 (Optional) Search spectral databases for any unknown component
  • 5 Report your results and upload to a shared database
Customer Reviews
“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

Product Features

Features of NMR Workbook Suite

  • 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
  • Synchronized peak picking and assignments across NMR datasets with NMRSync
    • 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
  • 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
  • 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

NMR Workbook Suite provides the following structure verification tools

  • Numerical Match factor indicates the match between a proposed structure and the experimental dataset (Single Structure Verification, SSV)
  • A select number of alternative structures are provided along with a numerical match factor. These are based on the proposed structure and experimental data (Combined Concurrent Verification, CCV)
    • Notification advises of an alternate structure found to be consistent with the experimental data
  • All possible alternate structures and numerical match factors are provided by the software based on the experimental data, in real-time (Unbiased Verification, UBV)
    • Automate high-throughput structure characterization with the Automated Structure Verification (ASV) tool
  • 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
  • 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
  • Print reports directly from the database record
  • Create custom report templates
  • Export to Microsoft Office documents (Word, PowerPoint), and Adobe PDF files
  • Automate data processing for series of NMR spectra with macros and scripts
  • Integrate your system with applications, such as LIMS
    • Automate high-throughput structure characterization with automated structure verification
  • 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
Deployment/Integration Options

Automated Structure Verification for High-Throughput Needs

If you need to characterize or verify structure/spectrum correlation for hundreds of compounds, ask us about Automated Structure Verification (ASV).

We help you automate the fit between a proposed structure and the experimental data. Structure characterization is accelerated by reducing the volume of data that requires manual interpretation. ASV flags the datasets that require your expert attention.

Simplify Dereplication by NMR with the Known Structure Identification Add-On

Simplify unknown compound identification/dereplication. Identify whether an unknown compound has already been characterized by rapidly matching its experimental 1D (13C NMR) or 2D (1H-13C HSQC and 1H-13C HMBC) signal entries to the known structure database.

The known structure add-on includes a database of almost 100 million known structures from open chemistry databases (e.g., PubChem) with their predicted 13C NMR signals.

Compatible with All Your Instruments and Techniques

More Reasons to Use NMR Workbook Suite

Why Choose Third-Party Software for Your NMR Data Processing?

NMR data is complicated, but provides an unprecedented amount of information when analyzed with the proper tools. Tools from vendors and third parties have their own advantages.
While vendor software is mainly intended for data acquisition, ACD/Labs software is oriented towards data analysis and offers more advanced features, helping you extract the most from your data. ACD/Labs software is also vendor-agnostic, allowing data import from all major vendors in one interface.

Working with your data in our interface allows you to:

  • Extract maximum information on the structure, mixture components, and their concentrations using our advanced structure characterization, mixture analysis, and quantification tools
  • Apply the same processing, characterization, and prediction tools to all your data regardless of the instrument it was generated on
    Ensure the best structure is matched with the experimental NMR data with much less time and effort
  • Add all your spectra to a single searchable database and speed up future sample characterization
  • Database your data together in live format, so you can find and reprocess any file immediately without instrument software
  • Connect NMR data with all the other analytical data used to characterize the sample
What's New!

What’s New in NMR Workbook Suite v2021

  • New tools to measure residual dipolar couplings (RDCs)
  • Two new metrics to help distinguish the best structure in structure verification
  • Improved structure aware analysis algorithm for 2D spectra of P- and F-containing compounds
  • Options to control alignment of spectra in Batch ASV