The Ultimate NMR Software for Structure Characterization
ACD/NMR Workbook Suite 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
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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.
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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.
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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.
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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 Suite 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 Suite.
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Cluster datasets, review and analyze results
Cluster multiple datasets. Review results with multiple spectra overlay. View cluster members compared to the average spectrum for a group, or use the nearest neighbor table to identify the closest neighboring clusters. Clustering can be run on multiple data types (1H, 13C NMR). Learn more about the Clustering add-on.
Complete Structure Verification
For even greater confidence in structural assignments, NMR Workbook Suite includes the novel Combined Concurrent Verification (CCV) protocol. By generating and evaluating alternative structures, the software ensures that the assigned structure is indeed the most consistent with your experimental data.
Read more on Combined Concurrent Verification (CCV) protocol
With the optional ACD/NMR Databases, NMR Workbook Suite enables rapid compound identification through automated spectral searching and matching.
Read more on Spectral Dereplication
Knowledge Management—Create Databases of LIVE Spectra with Chemical Context
NMR Workbook Suite 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 Suite 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.
| Vendor | File Format | Required Parameter Files | Optional Parameter Files |
|---|---|---|---|
| ACD/Labs | *.spectrus, *.gnr, *.esp, *.txt, *.smp | ||
| Acorn NMR, Inc. | *.fid, *.nmr, *.2d | ||
| Agilent (Varian, Inc.) | data, *.fdf, fid0001.fdf, *.txt, fid, phasefile, data* (VNMR, VnmrJ, SpinSight) | acq, proc, procpar | acq_2, text |
| ASCII† | *.txt; *.prn, *.csv, *.asc | ||
| Bruker Corporation | ser, rr, .fid, *r, 1i, 2rr, *.* (DISNMR, UXNMR, XWINNMR, WinNMR, TopSpin) | acqus, procs, acqu2, proc2s, *.fqs, *.fa1, *.fa2, *.fp1, *.fp2 | title, intrng, *.tit, *.ti2 |
| Felix | *.* | ||
| Galactic | *.spc | ||
| Gaussian Output | *.log, *.out | ||
| GE | *.raw, *.dat, *.* (Nicolet) | ||
| JCAMP† | *.dx; *.jdx | ||
| JEOL Ltd. | *.als, *.jdf, *.nmfid, *.bin,*.nmf, *.nmdata, *.nmd, *.gxd, *.bin, *.* (Alpha, Generic, Delta, Lambda) | *.gxp, *.hdr | exp.param, exp.par |
| Lybrics | *.* | ||
| Magritek | *.1d, *.2d | ||
| MSI Felix | *.* | ||
| Nanalysis | *.dx | ||
| NUTS | *.* | ||
| Oxford Instruments | *.fid | ||
| Q.OneTec | *.nmr | ||
| Tecmag | *.tnt, *.* (MacNMR) | ||
| Thermo Scientific† | *.spc |
† File export is also supported (in the case of JCAMP, for 1D NMR only)