ACD/1D NMR Expert

ACD/1D NMR Expert also includes the ACD/1D NMR Manager, ACD/CNMR Predictor, ACD/HNMR Predictor, and ACD/ChemSketch Modules.

List of Features

• 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.
• Verify the ¹H NMR or ¹³C 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.
  • 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 or ¹³C NMR spectrum 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.