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NMR Predictors™

The Most Accurate NMR Prediction in the Industry

Predict 1D and 2D NMR data from chemical structure. Trusted by scientists across industries for more than 30 years, NMR Predictors accelerates analysis and enables confident spectral interpretation.

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NMR Predictors

Trusted by Companies Worldwide

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Predict 1D and 2D NMR Spectra with Confidence

From experimental design to data interpretation, NMR Predictors can significantly speed up your workflow.

 

Use NMR Predictors to:

Predict a complete set of 1D and 2D NMR spectra, for 1H, 13C, 15N, 19F, and 31P nuclei from a chemical structure

Calculate chemical shifts and coupling constants in seconds

Train the algorithms with in-house data to improve accuracy for novel chemical space

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Benefits

The Many Ways NMR Predictors Can Help You

Accurate, Reliable Results

  • Accurately predict spectra of complex structures, peptides, polymers, and mixtures
  • Take advantage of state-of-the-art prediction algorithms backed by extensive spectral databases

Faster Data Interpretation

  • Quickly view flagged critical correlations on the structure and associated peak(s)
  • Overlay the predicted and the experimental NMR spectra for quick decision making

Increased Accuracy with Database Training

  • Train the prediction algorithm with experimental data to get the accuracy of an in-house database
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Take Advantage of Sophisticated NMR Prediction Algorithms 
and Comprehensive Spectral Databases

Webinar

Driving Decisions from NMR Spectra

Explore NMR Predictors' best-in-class algorithms and see how they can be applied and trained to predict complex NMR spectra, design better experiments, and ensure accuracy when working with novel compounds.

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How it Works

NMR Predictions in a Few Simple Steps

  1. Import a structure from a file, or draw the molecule(s) in the interface
  2. Define the experimental conditions (field strength, concentration, solvent, etc.)

     
  3. Calculate full 1D and 2D NMR spectra, chemical shifts, and coupling constants for the structure(s)
  4. Compare the predicted spectrum with the experimental spectrum
  5. Add new structures to your own database to further improve the accuracy for novel compounds
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Features of NMR Predictors

    General
    • Predict spectra for structures, whole polymers, peptides, and mixtures
    • Predict NMR spectra by drawing the chemical structure or importing it from a variety of formats (including SDFiles, molfiles, SMILES, InChI, etc.)
    • Dual prediction algorithm—neural network and hierarchical organization of spherical environments (HOSE) code algorithms
    Predict NMR Spectra

    Predict 1D NMR Spectra

    • Calculate NMR chemical shifts and scalar coupling constants for 1H, 13C, 15N, 19F, and 31P nuclei from structure
    • Predict fully decoupled 1H NMR (Pure Shift) spectra and/or consider second-order coupling effects

    Predict 2D NMR Spectra

    • 1H–1H COSY (2J–3J and long-range)
    • 1H–13C HSQC, HSQC-DEPT, HMQC, HMBC, HSQC-TOCSY
      • Predict multiplicity edited 2D spectra
    • 1H–15N HMBC (direct and long-range)
    • 13C–13C COSY/HSQC–TOCSY (2J–3Jand long-range)
    • 13C–13C COSY (INADEQUATE) (direct and long-range)
    • 1H–1H JRES (2J–3J and long range)
    • 1H–13C JRES (2J–3J and long range)
    Simulate Experimental Conditions
    • Predict solvent-specific 1H and 13C NMR spectra
    • Select relative component concentrations, frequency range, line widths, etc.
    • Consider configuration in the predictions
    • Auto-recognition of tautomeric forms
    Visualize Results in the Form of Spectra, Plots, or Tables
    • Transpose spectrum to simulate NMR experiments with direct or indirect detection
    • Create tables of predicted chemical shifts and coupling constants
    • Display predicted spectra as intensity or contour plots
    Predictions Based On Continuously Updated NMR Spectral Databases
    • Predict spectra using comprehensive spectral databases*:

    *Databases sold separately

    Train the Algorithms
    • Improve prediction accuracy by adding experimental chemical shifts to the prediction database
    NMR Data Processing & Analysis
    • Perform manual and/or automatic NMR data processing: Fourier transformation, calibration, peak picking, integration, multiplet analysis, etc.
    • Accelerate spectral analysis and interpretation:
      • Attach chemical structures to a spectrum for real-time visual feedback on peak/atom assignments
      • Easily evaluate spectrum/structure consistency using quantitative NMR Match Factor values
    • Use powerful search options (i.e., structure, sub-structure, solvent, literature reference, and more) in spectral libraries for fast and efficient compound identification
    Reporting
    • Print reports directly from the database record
    • Create custom report templates
    • Export to Microsoft Office documents (Word, PowerPoint), and Adobe PDF files
    Multi-Technique Data Processing

    Handle all other major analytical data in the same software interface:

    • Import and process data from MS, chromatography, optical techniques, and more.
      Review the list of supported formats
    • Analyze data:
      • MS: Interpret spectra, confirm molecular formulas, and screen spectral libraries for unknowns
      • Chromatography: Smooth, correct baseline, peak pick, integrate
      • Optical techniques: Correct baselines, pick peaks, and smooth
    • Automate routine data processing workflows

    Product Comparison

    NMR Predictors

    NMR Predictors

    A comprehensive solution for highly accurate prediction of an array of spectra and confident structure verification.

     

    • Predict 1D and 2D 1H, 13C and 15N spectra, as well as 1D 19F and 31P spectra
    • Choose from incremental, HOSE code, and neural network algorithms
    • Natively train the HOSE code algorithm with experimental data for any nuclei
    • Predict spectra in more than 15 common solvents including DMSO-d6, chloroform-d, 
      methanol-d4, acetonitrile-d3, benzene-d6
    • Choose instrument frequency up to 1.5 GHz
    • Predict spectra of mixtures in any ratio
    • Compare predicted and experimental spectra manually or automatically

    ChemDraw NMR Prediction

    ChemDraw NMR Prediction

    A convenient way to get an idea of approximate chemical shifts and expected splitting patterns.

     

    • Predict 1D 1H and 13C spectra
    • Incremental prediction algorithm
    • Train the 1H prediction algorithm with experimental data via formatted SDF file
    • Predict spectra in DMSO-d6 or chloroform-d
    • Choose instrument frequency 60-1000 MHz
    • Predict spectra of equimolar mixtures only
       

    What Our Customers Are Saying about NMR Predictors

    “Using [NMR Predictors] allows us to efficiently and reliably carry on with our verification workflow and greatly save time in the process.”

    Robert Marti PPG

    “We have thoroughly enjoyed our NMR Predictor[s] experience. It undoubtedly helps us in the characterization of organic molecules.”

    Karen Yuen, Ph.D. OTI Lumionics Inc

    “You only need a couple of good NMR spectra from a compound family for good results from training.”

    John Baker Pfizer

    “Over the past decades, both my colleagues and I have run some comparisons … and our conclusion is always the same: that [NMR Predictors] gives more accurate predictions than others.”

    Yiyong He DuPont

    NMR Predictors FAQs

    NMR Predictors is a software application that predicts 1D and 2D NMR spectra from a chemical structure. Using advanced algorithms trained on extensive experimental databases, it helps scientists interpret spectra, verify structures, and accelerate NMR analysis workflows.

    NMR Predictors can generate both 1D and 2D NMR spectra for 1H, 13C, and 15N nuclei, as well as 1D spectra for 19F and 31P. The software predicts complete spectra, including chemical shifts, coupling constants, and correlation data, to support spectral assignment and structural analysis.

    NMR Predictors predicts 1H chemical shifts with 0.2 ppm mean absolute error (MAE) and 13C chemical shifts with 2 ppm MAE. For specialized applications, prediction models can also be trained using your organization's own experimental NMR data to further improve accuracy within specific chemical classes.

    NMR Predictors includes incremental, hierarchical organization of spherical environment (HOSE) code, and neural network algorithms alongside extensive, continuously updated experimental databases to generate accurate spectral predictions. This combination of complementary methods helps deliver reliable predictions across a broad range of compound types.

    Yes, NMR Predictors allows prediction models to be trained using your organization's own experimental NMR data, improving prediction accuracy for specialized or underrepresented chemical spaces. This enables organizations working with unique compound classes to generate predictions that better reflect their chemistry and analytical workflows.

    NMR spectrum prediction is useful in a wide range of applications, including structure elucidation, structure verification, spectral assignment, and experiment planning. By predicting spectra before data acquisition or comparing predictions with experimental results, scientists can design more efficient NMR experiments, optimize instrument time, and interpret NMR data with greater confidence.

    Yes, NMR Predictors allows users to visually compare predicted and experimental spectra within a single interface or automatically evaluate their agreement with single structure verification (SSV). As part of the Spectrus Platform, it also supports NMR data processing alongside data from other analytical techniques, enabling a more integrated analytical workflow.

    NMR Predictors is available in both desktop and browser-based deployment options to support different organizational requirements. The desktop version can be installed on individual workstations, while the browser-based application can be deployed on a corporate intranet or in the cloud for broader access.

    NMR Predictors can simulate spectra with instrument frequency up to 1.5 GHz and in more than 15 common solvents including acetone-d6, acetonitrile-d3, benzene-d6, chloroform-d, dichloromethane-d2, DMSO-d6, methanol-d4, and water-d2 (D2O).

    Ready to take the next step?

    Request a Quote

    Connect with a solutions expert to discuss what you need and explore best pricing options for you.

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    Take a Tour

    See how NMR Predictors can help you spend less time on your analysis and feel confident about your spectral interpretation.

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