ACD/NMR Predictors—Fast and Accurate Prediction of NMR Spectra, Chemical Shifts, and Coupling Constants

Full List of Features

Prediction Features

  • Calculate and display accurate chemical shifts and coupling constants
  • HOSE code and Neural Net prediction algorithms
  • Display the Calculation Protocol Window, enabling you to see the fragments contributing to each calculated shift
  • Interactively highlight the relationship between a tabular value and its associated numbered nuclear center
  • Use the included ACD/ChemSketch with its full-featured capabilities of drawing chemical structures and creating reports.
  • Recognize tautomeric forms before prediction

Specific to 1H and 13C Predictors Only

Prediction Features

  • Contains a History Window that displays all of the structures used for spectral calculations during the current program session. This window allows you to load (or save) all of the structures to (or from) a file on a disk, print them, and then import a new list of up to 99 structures from an SDfile.
  • Perform solvent-specific predictionóchoose from a list of solvents to include in the prediction dataset
  • Set the desired frequency for predicted spectra
  • Set the desired line widths for predicted spectra
  • Save predicted spectra and chemical structures for later review
  • View predicted spectra in Hz or ppm units
  • Utilize fully interactive zooming features to focus on various spectral regions of predicted spectra
  • Hide chemical structures so that produced spectra can be used as a teaching tool

Processing Features

  • Import FID and FT data from all major spectrometer vendor formats including, Bruker, Varian, and JEOL (see the full list of supported formats)
  • Vendor File Format Required Parameter Files Optional Parameter Files
    ACD/Labs *.spectrus, *.esp, *.txt
    Acorn NMR, Inc. *.fid, *.nmr, *.2d
    Agilent (Varian, Inc.) data, *.fdf, fid0001.fdf, *.txt, fid, phasefile acq, proc, procpar acq_2, text
    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

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

  • Automatically obtain summary information when importing complex vendor formats using multiple directories
  • Preview spectra for import/export
  • Full audit trail feature (History) tracks all applied processing commands
  • Macro capabilities including templates and macro organizer for completely automated data processing
  • Carry out basic spectral manipulations such as Fourier Transform, weighting functions, manual and automated phase correction, baseline correction, and calibration
  • Apply manual and automated peak picking and integration
  • Data can be displayed as intensity or contour plots
  • Apply Magnitude spectrum, Power spectrum, and Symmetrization commands
  • Suppress the diagonal in homonuclear experiments
  • Merge multiplets
  • Apply Transpose spectrum and Reverse spectrum commands
  • Apply color-coded gridlines
  • Peak picking gridlines can be transferred from one spectrum to another
  • Remove t1 noise with differential scaling or edit the spectrum automatically or manually
  • View individual slices and 3D projections. Simultaneously view and manipulate the spectrum in 3D.
  • Save any cross-section (sum of cross-sections) as a 1D spectrum
  • Attach 1D spectra to the 2D spectrum
  • Attach a chemical structure and additional data to the spectrum
  • Annotate signals and spectral regions
  • Assign diagonal and cross-peaks to any atom or portion of a chemical structure manually or automatically
  • Create a 2D spectrum from a set of chemical shifts and couplings
  • Set the display mode for each dimension independently (view F1 or F2 in phase-sensitive, magnitude, or power mode)
  • View multiple spectra in Tile or Replace modes
  • Synchronize axes in multiple window display
  • Cut and paste into other applications with high resolution
  • Add and subtract two spectra
  • Print spectra and create reports with ACD/ChemSketch

Databasing Features

  • Build user databases with chemical structures and experimental 1H chemical shifts to improve predictions
  • Automatically search the database for exact matches before generating a prediction
  • Search databases by structure, substructure, structural similarity, multiple structure fragments, chemical shift, coupling constant, solvent, chemical formula, molecular weight, NMR technique, and literature reference, as well as assigned chemical shifts and spin systems
  • Search database(s) by shift correlations
  • Search the database for similar structures to the one selected with one of five different algorithms: Tanimoto, Dice, Cosine, Hamming distance, and Euclidean distance
  • Search the database for more stable tautomers when performing a structure search
  • Update or change a structure in the predictor database with the structure exchange tool
  • View the user database in 3 modes: One Record, Tile, or Table view. Table view allows:
    • Sorting the table data by any data column
    • Creating and printing reports in the Table form
    • Navigating with ease between record entries
  • Sort the chemical shift search results by Hit Quality Index (HQI)
  • Estimation of chemical shifts when right-clicking
  • Search stereoisomeric structures with the stereo search option
  • Substructure search query can include Markush structures
  • Customize the database window layout with Forms View. Lay out the database window panes according to your preference, and save the customized layout setting.

Specific to 2D NMR Predictor

Prediction Features

  • Simulate 2D NMR spectra for H,H COSY (2J-3J Long-Range); C,H COSY (HSQC, HSQC-DEPT, HMQC, HMBC); C,H COSY(HSQC-TOCSY); N,H COSY* (Direct and long-range); C,C COSY/HSQC-TOCSY (2J-3J and Long-Range); C,C COSY ((INADEQUATE) Direct, and Long-Range); H,H J-resolved (2J-3J and Long-Range); and C,H J-resolved (2J-3J and Long-Range)
  • Predict multiplicity-edited 2D spectra
  • Predict undecoupled direct correlations
  • Display data as intensity or contour plots
  • View tables of shifts and coupling constants
  • Correct chemical shifts or coupling constant values and recalculate the spectrum
  • Simulate experimental conditions by specifying the spectrometer frequency and line width
  • Transpose spectrum to simulate experiments with direct or indirect detection
  • Simulate experiments with long-range detection by turning on the long-range coupling constants option
  • Use heteronuclear couplings for all the experiments
  • Simulate a H,H COSY spectrum using a set of chemical shifts and coupling constants
  • Print high-quality spectra and create reports directly in ACD/ChemSketch or through a variety of word processing software packages
  • Improve the 2D NMR predictions by entering your own measurements and assignments in the ACD/CNMR and ACD/HNMR Predictor databases