ACD/NMR Workbook
The ultimate NMR software for structure characterization
ACD/NMR Workbook provides advanced processing and interpretation tools for NMR Spectroscopists looking to deliver fast turnarounds on proof of structure reports. The application allows full processing of 1D and 2D data from all major instrument vendor formats.
Advanced Processing and Interpretation
NMRSync—Global Peak Picking and Assignments for all NMR Data
NMRSync is game-changing technology that boasts the fastest peak picking and assignment workflow in the industry. Simply integrate a peak in the 1H spectrum and all other
related peaks in the 1D and 2D NMR spectra will be quickly identified and linked. This same feature can be executed from any peak in any spectrum and also helps resolve
overlapping 1H and 13C peaks from 2D NMR data.
Global NMR Assignment Preview
The global assignment preview follows up the foundation set by NMRSync by helping to easily assign full NMR datasets as fast and as accurately as possible. Simply hover
your mouse over any peak and receive immediate color-coded feedback on the best possible assignment. This preview is based on all linked peaks from NMRSync and uses ACD/Labs’
NMR prediction and connectivity-based algorithms to identify only the assignments that match all collected data.
Quick, Easy, and Concise Reports
A comprehensive assignment table is created on-the-fly, gathering chemical shifts, assignments, coupling constants, etc. from all experiments into a single reporting table.
Multiplet reports in various journal and patent formats are automatically generated. Finally, correlation arrows are drawn on the chemical structure to clearly highlight key
assignments that support a proof of structure.
Reports are fully structure-searchable and elements can be exported in Adobe PDF, Microsoft Word, Excel, PowerPoint, ACD/ChemSketch, and others.
Keep Related Experiments Organized in Comprehensive Projects
Detailed structure confirmation often relies on a multitude of NMR experiments, which poses a challenge when it comes to file organization and retrieval. NMR Workbook
makes this easy by combining and storing related experiments in Projects, preserving the connection between data files. This connection is crucial to enabling both the
NMRSync and Global Assignment Preview features of NMR Workbook.
Knowledge Management—Create Databases of LIVE Spectra with Chemical Context
Organizations and academic institutions generate thousands of NMR spectra per year, but the knowledge gained from this data is rarely retained and preserved over time.
NMR Workbook offers the unique capability for you to store and search live NMR spectra, which can then be re-examined, re-processed, and re-interpreted to answer new
questions—much more than is possible with just an image or archived raw data file.
Workbooks allow you to capture the relationship between structure and spectra, and save the assignments and human interpretation of data. Spectra are, therefore,
stored with their chemical context. Data from multiple experiments can be stored together allowing you to retain and reuse the knowledge acquired through each step of a process.
Decisions made in a laboratory based on analytical experiments can be stored; providing an invaluable resource. Furthermore, this knowledge can be easily shared with
colleagues; providing your organization with a resource to aid future research.
- Share the specialist's interpretation of data to provide a better understanding of nmr spectroscopy in your organization
- Avoid duplication of effort
- Provide a collaborative platform for scientific research and development
Database records can include multiple spectra, structures, text data, pictures, and links to reports or spreadsheets, and can be searched by a variety of structure,
spectral, and text-based parameters.
Automation and Scripting
An array of capabilities for workflow automation and batch handling is part of the software, speeding up routine manual processing operations, automating migration of
old data files, or populating spectral databases with predicted properties. Custom integration with other applications, such as LIMS, facilitates workflows and expands
laboratory informatics systems with analytical chemistry capabilities.
More on ACD/Labs Scripting and Automation 
Multi-Technique Data Handling
NMR Workbook also offers general processing tools for LC/UV/MS,IR, Raman, optical and other analytical techniques; support for most instrument vendor data formats; and
assistance with chemical structure confirmation.
Full List of Processing Features
General Features
- Import different vendor data formats including Bruker, JEOL, Varian,
TECMAG, and CHEMAGNETICS
- Capture all NMR data associated with one sample in the NMR Workbook
Console
- Automatically process any variety of 1D and 2D experiments with the help
of scripting and macro functionality
- Full audit trail feature (History) tracks every processing command. One
click import and processing of entire dataset macro programs that are easily
created from a template building tool or the processing history.
- Automatic alignment and attachment of 1D curves upon import for spectra
pertaining to one sample
- Attach a chemical structure and additional data to the spectrum and use
them in your analysis
- Organize and compare multiple spectra in Tile or Full window modes, or
make two spectra transparent to create an overlay mode
- Create professional high-quality reports in Adobe PDF, ACD/ChemSketch,
or other formats
Processing Features
- Automatically process all data associated with one sample upon directory
import
- Carry out basic spectral manipulations such as Fourier Transform,
weighting functions, manual and automated phase correction, baseline
correction, and calibration
- Automatic synchronizing and alignment of data relative to 1H
and 13C spectra
- Apply Linear Prediction
- Multiply the 1st point of an FID by a set factor
- Apply Magnitude spectrum, Power spectrum, and Symmetrization commands
Analysis Features
- NMRSync synchronizes multiplet creation and peak picking
throughout an NMR dataset
- Attach chemical structures to all spectra
- NMRSync synchronizes assignments made to atoms in a chemical
structure across all data in an NMR dataset
- Automatically (or manually) pick peaks. Perform peak and/or bucket
integration.
- Annotate signals and spectrum regions
- Automatically (or manually) set dark regions to ignore impurities
signals and artifacts during all analyses
- Display the data as intensity, contour plots, or as a 3D surface
- View slices and 3D projections. Simultaneously view and manipulate the
spectrum in 3D.
Databasing Features
- 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, annotations), as well as the miscellaneous information you
copied to the User Data and Notes.
- Create external links from database records to entire NMR datasets
associated with samples, raw data files, etc.
- Search by full spectrum or spectral region(s), peaks, spectral
parameters, chemical structure and substructure, formula, molecular weight,
and user data text.
- Perform spectrum searches according to the Euclidean distance, or
squared or absolute difference methods; the search hits will be ranked by
HQI (Hit Quality Index).
- Control data that is entered into your corporate databases with Data
Forms Manager.
- Manage remote databases through a local or global network with an
Oracle-based SQL client-server system.
- Simultaneously update an NMR Predictor chemical shift database to train
NMR predictions. (Note: This capability requires additional licenses of
ACD/HNMR and/or CNMR Predictor.)
Supported File Formats
