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ACD/NMR Workbook Suite

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

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.

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.

Supported File Formats

Vendor Data Format Required Parameter Files Optional Parameter Files
ACD/Labs *.spectrus, *.gnr, *.esp, *.txt, *.smp    
Acorn NMR, Inc. *.fid, *.nmr, *.2d    
Agilent (Varian) data, *.fdf, fid0001.fdf, *.txt, fid, phasefile, data* (VNMR, VnmrJ, SpinSight) acq, proc, procpar acq_2, text
ASCIIa *.txt; *.prn, *.csv, *.asc    
Bruker *.ser, *.rr, *.fid, *.1r, *.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, *.* (Nicolet)    
*.* (Omega)    
JCAMP *.dx; *.jdx    
JEOL Ltd. *.als, *.jdf, *.nmfid, *.nmf, *.bin, *.nmdata, *.nmd, *.gxd, *.* (Alpha, Generic, Delta, Lambda) *.gxp, *.hdr exp.param, exp.par
Lybrics *.*    
Magritek *.1d; *.2d    
MSI Felix *.*    
Nanalysis *.dx    
Nicolet *.dat    
NUTS *.*    
Oxford Instruments *.fid    
QOneTec *.nmr    
Tecmag *.tnt, *.* (MacNMR)    
Thermo Scientific *.spc    
picoSpin (*.jdx)    

a File export is also supported (in the case of JCAMP, for 1D NMR only).


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.
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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.
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Join this 40-minute webinar to hear about the effective strategies for the analysis of complex 1D and 2D NMR spectra of mixtures using ACD/Labs NMR tools.
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