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
- 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
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:
- Import data from MS, chromatography, NMR, optical techniques, and more View List of Supported Formats
- 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