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NMR Predictor Software

The Most Accurate 1D and 2D NMR Predictors

  • Predicted NMR spectrum next to experimental NMR spectrum
    Predicted NMR spectrum next to experimental NMR spectrum
  • Predicted 1H NMR spectrum of a three component mixture
    Predicted 1H NMR spectrum of a three component mixture
  • Predicted 1H NMR spectrum showing scalar coupling
    Predicted 1H NMR spectrum showing scalar coupling
  • Calculate 2D NMR spectra for 1H, 13C and 15N nuclei
    Calculate 2D NMR spectra for 1H, 13C, and 15N nuclei

Use ACD/NMR predictors to quickly and accurately predict a complete set of NMR spectra, for 1H, 13C, 15N, 19F, and 31P nuclei from a chemical structure.

Import a desired structure from a data file, search for a structure, or draw the molecule(s) in the interface to calculate their full NMR spectra, chemical shifts, and coupling constants in seconds.

Visually compare the predicted and the experimental NMR spectra in the same screen for more efficient structure verification.

Expert NMR Prediction | Highlights

NMR Predictor software from ACD/Labs is available in three packages

XNMR Predictors
15N, 19F, and 31P Predictors

NMR Predictor Suite
1D NMR Predictors (1H, 13C, 15N, 19F, and 31P)
2D NMR Predictors (1H–13C and 1H–15N)

1H and 13C Predictors | The Most Essential NMR Predictors

  • Simulate exact experimental conditions—relative component concentration, frequency range, and line widths—for the most accurate NMR predictions
  • Predict solvent-specific NMR spectra for 1H and 13C nuclei
  • Recognize tautomers prior to NMR prediction
  • Use powerful databasing tools to improve prediction accuracy by a training database customized with experimental chemical shifts
Overview Movie: ACD/NMR Predictors

XNMR Predictors | Next Level of 1D NMR Predictors

  • Predict 1D 15N, 19F and 31P NMR spectra
  • Reduce instrument time for 15N experiments by estimating 15N chemical shifts and narrowing down the broad experimental acquisition range
  • Benefit from extensive and continually updated NMR databases that include:
    • >70K 15N, 19F and/or 31P containing structures
    • >115K chemical shifts from 15N, 19F, and/or 31P containing compounds

NMR Predictor Suite | The Ultimate Package of 1D and 2D NMR Predictors

  • Predict a full set of 2D NMR spectra for a structure including:
    • 1H–1H COSY (2J–3J and long range)
    • 1H–15N HMBC (direct and long range)
    • 13C–13C COSY/HSQC–TOCSY (2J–3J and 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)
  • Predict multiplicity edited 2D spectra and undecoupled direct correlations
  • Simulate the exact experimental conditions by specifying the spectrometer frequency and line width
  • Transpose spectrum to simulate NMR experiments with direct or indirect detection
  • Display predicted spectra as intensity or contour plots
  • View predicted tables of chemical shifts and coupling constants
Predict 1D 31P and 19F NMR and 2D 1H-13C HSQC-DEPT and long range 15N-1H HMBC NMR spectra for a structure
Predict 1D 31P and 19F NMR and 2D 1H–13C HSQC-DEPT and long range 15N–1H HMBC NMR spectra for a structure

Processing & Analysis Features of NMR Predictors Software

In addition to providing the industry's most accurate NMR prediction, NMR predictors include a complete set of tools for processing and interpreting the analytical data in a vendor neutral environment. Read more

  • Handle all major analytical chemistry data in one software interface: NMR, LC/MS, GC/MS, IR, Raman, and more
  • Analyze and assign NMR peaks across datasets simultaneously
  • Process data manually or automate routine processing workflows
  • Use powerful search capabilities (i.e., structure, sub-structure, solvent, literature reference, and more) for in-house and commercial spectral libraries
  • Make comprehensive reports and publication-ready data with one click
Supported file formats
ACD/Labs NMR Predictors: The Best in the Market

ACD/Labs NMR Predictors—The Best in the Market

  • State-of-the-art NMR Predictors from ACD/Labs use HOSE code and neural net algorithms to calculate the most accurate chemical shifts, while taking stereochemistry into account.
  • Train the Algorithms to improve accuracy for novel structures.
  • Benefit from some of the most comprehensive spectral databases in the industry. NMR predictors are equipped with a prediction database containing an extensive number of chemical structures and chemical shifts for enhanced accuracy.
  • See how the prediction accuracy of ACD/Labs' NMR predictors compares against competitor products through a study published by the Freie Universität Berlin
Benefits of Using ACD/NMR Predictors

Benefits of Using ACD/NMR Predictors

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

  • Easily interpret spectra for non-routine experiments and complex structures
  • Quickly verify and auto-assign experimental spectra to a chemical structure in one step
  • Reduce instrument time for 15N experiments by estimating 15N chemical shifts and narrowing down the broad experimental acquisition range
  • Easily build a central fully searchable repository of NMR data, in the form of the user (training) database

Download this quick start guide on how to add an assigned spectrum to a C+H NMR database to train NMR predictions with NMR spectra of in-house compounds.

NMR Predictors as a Teaching Tool

NMR Predictors as a Teaching Tool

NMR prediction software is an excellent tool for teaching—both where there may be no access to NMR instruments, or simply to help in creation of spectral interpretation and analysis assignments and to explain advanced concepts in NMR spectroscopy

  • Predict 1D 1H and/or 13C NMR spectra for introductory NMR assignments
  • Create exercises for students and evaluate their knowledge by taking advantage of the hide/show option and revealing either the predicted NMR spectrum or the associated chemical structure
  • Teach structure elucidation using NMR by predicting characteristic 1D and 2D NMR datasets for a given structure
  • Create visual aids to demonstrate how selection rules affect the 2D spectra of 19F or 31P-containing compounds


View this 40 minute webinar to see what can be done with the current, industry-standard NMR prediction software from ACD/Labs and how it can increase your confidence in your day-to-day work.
Watch Now

1H NMR is the go-to technique to help identify or confirm the structure of organic compounds or those that contain protons. A solution-state proton spectrum is relatively fast to acquire, compared with other nuclei, and a lot of information about the structure of a compound can be deduced from it. With centuries of combined experience in NMR data interpretation, we thought we’d share the basics to help those just starting out with analyzing solution-phase 1H NMR spectra.
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This mini-symposium featured guest presentations from NMR experts at industry's leading companies, discussing how ACD/Labs software is being implemented into their analytical workflows to help accelerate R&D.
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Research for this article was carried out by Jean-Marc Nuzillard's laboratory at the Université de Reims Champagne Ardenne, CNRS, France. ACD/NMR Predictors (1H and 13C NMR) was used to process the data.
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