ACD/NMR Expert

Software for high-throughput processing, interpretation, and databasing of 1D and 2D NMR data.

With ACD/NMR Expert you can automate standard processing, analysis, verification, and databasing of 1D and 2D NMR data for many spectra at once. It will also automatically evaluate the correspondence between chemical structures and their respective 1D and 2D NMR data sets for large batches of compounds, with user-defined thresholds for "incorrect", "ambiguous", and "correct" matches between experimental and predicted spectra. Reaction progress can be monitored using Quanalyst, which compares and measures nearly all spectral attributes, including integral area, multiplet coupling patterns, peak locations, and peaks/multiplet areas from overlapping components. Database records for individual wells can be browsed by clicking on the interactive well-plate diagram.

Features

  • Automated high-throughput processing, analysis, and databasing
  • Database spectra, chemical structures, and user data for up to 382 well-plates at a time
  • Automated structure verification—evaluate the match factor between experimental and predicted data for your structure
  • Combined verification—collective analysis of 1D and 2D NMR data for structure verification
  • Monitor reaction progress by calculating reagent conversion
  • Create reports including spectra, structures, data tables, and plate graphics

Benefits

  • Reduce the time spent on manual evaluation of large NMR datasets
  • Automatically process and store 1D and 2D NMR data with associated chemical structures, customizable user data, and spectrum parameter
  • Automatically evaluate the correspondence of the proposed chemical structure with the 1D and 2D NMR data

Additional Resources

Full List of Supported Formats for Import/Export

Vendor File Format Required Parameter Files Optional Parameter Files
ACD/Labs, Inc. *.esp, *.txt
Acorn NMR, Inc. *.fid, *.nmr, *.2d
ASCII† *.txt; *.prn, *.csv, *.asc
Bruker Corporation ser, rr, .fid, *r, 1i, 2rr,
*.* (DISNMR)		 acqus, procs, acqu2, proc2s, *.fqs, *.fa1, *.fa2, *.fp1, *.fp2 title, intrng, *.tit, *.ti2
GE *.raw, *.* (Nicolet)
JCAMP† *.dx; *.jdx
JEOL Ltd. *.als, *.nmfid, *.nmf, *.nmdata, *.nmd, *.gxd, *.bin, *.* (Delta) *.gxp, *.hdr exp.param, exp.par
Lybrics *.*
MSI Felix *.*
Tecmag *.tnt, *.* (MacNMR)
Thermo Scientific† *.spc
Varian, Inc. data, *.fdf, fid0001.fdf, *.txt, fid, phasefile acq, proc, procpar acq_2, text

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

Full List of Features

ACD/NMR Expert also includes ACD/Spectrus Processor and the 1H and 13C ACD/NMR Predictors.

Databasing

  • Create a database using import, drag-and-drop, or macro procedures
  • One-click access to spectra in a processed database
  • View records in a database as a combinatorial plate
  • Multi-spectral report for selected spectral region or entire spectral range
  • Display and report plate verification or quantitation results

Structure Verification

  • Verify the 1H, 13C, or 2D NMR spectrum-to-structure match in batch mode
  • The Match Factor measures the correspondence between the experimental spectrum and the attached structure and gives the RMS of Assignment and Structure Purity
  • Combine the match factors for 1H, 13C, and 2D spectra to get a more reliable result
  • Fully customizable layout for verification
  • 96- and 384-well plates available as well as many advanced operations with plate
  • Show and store the protocol of verification
  • Include or exclude exchangeable protons in the verification
  • Control the spectrum peak shape for the calculated spectra
  • Apply weighting factors to chemical shifts, integral, and multiplicity parameters for verification analysis
  • Recognize verification results at a glance by color coding the results according to parameters of your choice: Match Factor, RMS of Assignment, Structure Purity, etc.
  • Account for solvents and mixtures with a customizable list
  • Use dark regions to define impurities and other superfluous signals in spectra
  • Calculate and insert the 1H, 13C, or 2D NMR spectra automatically into the database for a given structure
  • Load the experimental and calculated spectra simultaneously and display them side-by-side for comparison
  • Generate reports for the verification in tabular or plate form
  • Report particular spectrum regions in experimental and calculated spectra for visual comparison
  • Calculate a wide variety of spectrum responses with the built-in Quanalyst tool
  • Analyze the integral in user-defined regions of the spectra
  • Fully customizable layout for quantitation
  • Plate can be colored according to quantitation results
  • Advanced graph object available to visualize and report quantitation results
  • Perform operations on the data of interest for more in depth analyses
  • Generate reports in plate, tabular, diagram, and multi-spectral formats
  • Perform a quantitative analysis for several spectrum responses at a time

Advanced Verification Options for 1D NMR Spectra

  • Use reagent structures to enhance verification reliability
  • Check the proposed structures for tautomeric forms and/or E/Z isomers
  • Selectively increase or decrease verification weights of the region of interest
  • Set reagent or product ratio as a spectrum acceptance test for verification