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NMR Software for Data Analysis and Structure Verification

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

  • 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.
    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.
    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.
    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 is a comprehensive NMR software application with an intuitive interface. It features a full suite of advanced processing, analysis, and databasing functionalities for 1D and 2D NMR data from all major vendor formats.

NMR Workbook Suite is built upon cutting-edge algorithms for the most reliable NMR data interpretation. It is designed to streamline routine NMR workflows, simplify structure characterization, and much more.

Powerful NMR Interpretation Software | Highlights

  • Import and process 1D and 2D NMR data from all major instrument vendor formats in a single collaborative platform
  • Process NMR data manually or automate routine processing workflows—Fourier transformation, calibration, peak picking, integration, multiplet analysis, etc.
  • Synchronize peak picking and assignments across datasets within a project
  • Confidently verify structures with 3 different verification levels
  • Perform targeted analysis of known mixture components and optimize untargeted mixture analysis workflow
  • Perform Conformational Analysis using NOESY/ROESY spectra
  • Create comprehensive multiplet reports and publication-ready data
  • Store, manage, and share live NMR spectra

The Most Efficient NMR Analysis Workflow in the Industry

Synchronize peak picking and assignments across NMR datasets using NMRSync

Synchronize peak picking and assignments across NMR datasets using NMRSync—our game-changing technology. Plus, the associated peaks from NMRSync, NMR prediction, and connectivity-based algorithms are automatically used to only identify the assignments that match all data. This quick and accurate peak picking and assignment workflow helps you to maximize your productivity in the following ways:

  • Use any peak in any spectrum to initiate NMRSync
  • Integrate a peak in any spectrum and all related peaks in the 1D and 2D NMR spectra of that dataset will be identified and linked in real time
  • Automatically resolve overlapping 1H and 13C peaks from 2D NMR data
  • Receive immediate color-coded feedback on the best assignment for instant decision-making purposes

NMR Analysis Equipped with 3 Levels of Structure Verification

NMR Workbook Suite includes three levels of structure verification that evaluate alternative structures to varying degrees for added flexibility in your NMR analysis. This ensures the best structure that matches the experimental NMR data is confirmed with much less time and effort than manual interpretation.

  • Determine how well your proposed structure matches the datasets in your NMR project with single structure verification
  • Generate a specified number of alternative structures, based on the user-defined proposed structure, and evaluate whether they are a better match to the NMR dataset using Combined and Concurrent Verification
  • Generate and view every alternative structural and cis/trans isomer that matches the experimental data in real-time using Unbiased Verification for an absolute level of confidence. This workflow eliminates the user bias and ensures the assigned structure is indeed the best structure that fits the experimental data.
NMR Workbook Suite includes three levels of structure verification that evaluate alternative structures to varying degrees for added flexibility in your NMR analysis.

Automated Structure Verification for High-Throughput Environments

Plus, improve productivity and increase data throughput with automation of routine structure confirmation using our Automated Structure Verification add-on.

NMR Software with Exceptional Data Management Tools and LIVE Databasing

NMR Workbook Suite is designed for data longevity and management. Here's how our tools can help you eliminate the time spent searching for NMR datasets and facilitate collaboration and decision making:

  • Store and retain live NMR spectra for later review or to answer additional questions and avoid duplication of effort
  • Update NMR Predictor chemical shift databases to train NMR predictions
  • Preserve the connection between related data files by organizing associated datasets in projects
  • Use powerful search capabilities (i.e., chemical structure, sub-structure, formula, molecular weight, literature reference, and more) for in-house and commercial spectral libraries
  • Build a spectral database of all experimental spectra associated with different samples in one simple step
    • Individual database records can include chemical structures, analysis results (table of peaks, table of assignments, and annotations), as well as the miscellaneous information added to the User Data and Notes
  • Create external links from database records to entire NMR datasets associated with samples, raw data files, etc.
  • Share knowledge, enhance collaboration, and accelerate decision-making through easily shared, interpreted data within your organization

Automated NMR Analysis for Highest Productivity

ACD/Labs' advanced NMR software includes an array of capabilities for workflow automation and batch handling to help you:

  • Speed up routine manual processing operations, provide consistency, and minimize human intervention
  • Automatically process a series of 1D and 2D NMR spectra by using scripting and macro functionality
  • Automate routine structure confirmation using the ASV add-on
  • Auto-populate spectral databases with predicted properties
  • Integrate your system with applications, such as LIMS, to expand laboratory informatics systems with analytical chemistry capabilities
Automated NMR Analysis for Highest Productivity with ACD/NMR Workbook Suite

Read more about ACD/Labs automation capabilities and how we can customize them to your workflow.

Multi-technique Processing & Analysis Features of NMR Workbook Suite

Supported file formats

NMR Workbook Suite offers a complete set of tools for analytical data processing and interpretation all in a single vendor neutral environment.

Exciting Add-On for Known Structure Identification

NMR Workbook Suite functionality can be expanded to include known structure identification tools, that otherwise are only available in our top-tier NMR analysis software, ACD/Structure Elucidator Suite.

Simplify unknown compound identification/dereplication using the Known Structure Identification Add-On. This tool includes a database of almost 100 million known structures from open chemistry databases (e.g., PubChem) along with their predicted 13C NMR signals. It helps to 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.

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

Ready to learn more?

Contact us to request a demonstration of our software, or to answer any questions you may have.

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Resources

Webinar
Virtual NMR Software Symposium

This virtual software symposium featured presentations from NMR experts at AstraZeneca, Merck, and JEOL, where they discussed how ACD/Labs software is being implemented into their analytical workflows to help accelerate R&D.
Watch on Demand

Webinar
Build Customized Databases and Easily Manage your NMR Data

In this webinar you will learn how to use Spectrus DB to manage database information in a variety of configurations, compile experimental information, and browse the content databases.
Watch on Demand

Poster
Consistent Detection of Multiplets in 13C Spectra Using Structure Aware Algorithms

In this work we present a generalized method for the reliable detection of multiplets in 13C spectra of compounds that also contain 19F and 31P. The method can be easily implemented in software and leads to more consistent detection of the multiplets.
Read more

Webinar
NMR Software Symposium at ENC 2021

Our NMR Software Symposium was held on Wednesday, March 31st. Our presentation schedule featured talks from ACD/Labs' staff and customers from Amgen and PPG.
Watch on Demand

Webinar
Webinar I: What's in my NMR tube? An overview to the process of structure characterization

The first session in this two-part webinar series will discuss matching spectral data against an open access database, verifying the match between the proposed structure and experimental NMR data, and verifying the structure with unbiased verification.
Watch on Demand

Article
New Fields and Exciting Applications for Benchtop NMR's

Benchtop instruments have made NMR spectroscopy more accessible to chemists and have opened new opportunities for the chemical industry. As this technology continues to evolve, benchtop NMR users will experience streamlined industrial workflows and accelerated innovation in Research and Development.
Read more