ACD/NMR Workbook Suite Processing Features

General Features

  • Import different vendor data formats including Bruker, JEOL, Agilent/Varian, TECMAG, and CHEMAGNETICS
  • Capture all NMR data associated with one sample in the NMR Workbook Suite 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.)