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NMR Predictors

Predict NMR Spectra with Confidence

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NMR Predictors Overview

The Most Accurate 1D and 2D NMR Predictors

From experimental design to data interpretation, ACD/Labs’ NMR predictors can significantly speed up your workflow. Use ACD/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
Benefits

The Many Ways NMR Predictors Can Help You

Accurate, Reliable Results

  • Accurately predict spectra for complex structures, peptides, polymers and complex mixtures
  • Enhance structure verification accuracy using state-of-the-art NMR predictions
  • Dual algorithm provides the most accurate predictions in the industry

Informed Experimental Design

  • Optimize instrument time for 15N experiments by estimating chemical shifts and narrowing down the broad experimental frequency range

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
  • Simplify the analysis by knowing which tautomeric structures will be in the NMR spectra

Increased Accuracy with Database Training

  • Train the prediction algorithm with experimental data to get the accuracy of an in-house database from a commercial product

Calculate 2D NMR spectra for 1H, 13C, and 15N nuclei

Predicted 1H NMR spectrum of a four component mixture

Predicted 1H NMR spectrum showing scalar coupling

Overlay and view predicted NMR spectrum next to experimental spectrum

Predict 1D 31P and 19F NMR and 2D 1H–13C HSQC-DEPT and long range 15N–1H HMBC NMR spectra for a structure

Predicted NMR spectra for peptides

How It Works

NMR Predictions in a Few Simple Steps

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  • 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 (Optional) Add new structures to your own database to further improve the accuracy for novel compounds
Customer Reviews
“Using ACD/Labs 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 Suite 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

Product Features

Features of NMR Prediction Tools

  • 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 HOSE code algorithms

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)
  • Predict solvent-specific 1H and 13C NMR spectra
  • Select relative component concentrations, frequency range, line widths, etc.
  • Consider stereochemistry in the predictions
  • Auto-recognition of tautomeric forms
  • 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
  • Improve prediction accuracy by adding experimental chemical shifts to the prediction database
  • Comprehensive spectral databases* that include:
    • > 2.5 million 1H chemical shifts
    • > 3.5 million 13C chemical shifts
    • > 350 thousand 1H and 13C containing structures
    • > 70 thousand 15N, 19F, and/or 31P containing structures
    • > 115 thousand chemical shifts from 15N, 19F, and/or 31P containing compounds

*Databases sold separately

  • 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
  • Print reports directly from the database record
  • Create custom report templates
  • Export to Microsoft Office documents (Word, PowerPoint), and Adobe PDF files

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
Deployment/Integration Options

Choose the Predictor Bundle
That Suits Your Needs

The Essential NMR Predictors

When you are looking for an NMR predictor, the most essential nuclei of interest are 1H and 13C. We offer these separately as the most fundamental bundle—1H and/or 13C NMR Predictors.

1D NMR Predictors for All Popular NMR-Active Nuclei

XNMR Predictors support spectral prediction of 15N, 19F, and 31P nuclei. Use this bundle to work with compounds such as metabolites, pharmaceuticals, food and environmental contaminants, and agrochemicals.

The Ultimate Package of 1D and 2D NMR Predictors

Our NMR Predictor Suite exclusively offers prediction of 2D NMR spectra and includes the complete collection of our NMR predictors.

  • 1D NMR Predictors: 1H, 13C, 15N, 19F, and 31P
  • 2D NMR Predictors: 1H–13C and 1H–15N

NMR Predictors Enhance Workflows from Experimental Design to Data Interpretation

NMR prediction software can help save you time with experimental design and data analysis. Add NMR prediction to your other analysis tools to:

  • Simulate NMR spectra for complex structures, peptides, polymers, and mixtures for which acquiring experimental data may be very challenging
  • Enhance structure verification accuracy and reduce time spent on manual verification
  • Optimize instrument time and enhance experimental design by simulating chemical shifts and narrowing down the spectral frequency range
  • Accelerate decision making by visually overlaying the predicted and experimental NMR spectra

More Reasons to Use NMR Predictors

The Algorithms Behind Our NMR Predictors

NMR Predictors use two algorithms: hierarchically ordered spherical environment (HOSE) and neural network.

HOSE code is an established technique for describing the chemical environment of a given atom up to a certain number of bonds. It is a great approach for predicting structures that already exist in the reference database, or their similar structures. The HOSE code algorithm can be trained to work with a custom database to greatly enhance the prediction accuracy when working with novel molecules.

Neural network algorithm is more accurate in predicting spectra for structures that are not represented in the database. The predictions are based on thousands of features that describe the chemical environment of an atom. Overall, neural network tends to be faster and is preferred when working with multiple structures.

Equipped with algorithms that consider many inputs from the structure, and access to huge databases built over 26 years, our NMR predictors are the most reliable in the market.

Hierarchical Organization of Spherical Environments (HOSE)
Neural Network

The Best Predictors in the Market…and We’re Not the Ones Saying It!

See how the prediction accuracy of ACD/Labs’ NMR predictors compares against competitor products through a study published by the Freie Universität Berlin.

13C Chemical Shifts Prediction
RMS Error Assessment

 

*Data presented by Burkhard Kirste, FU Berlin, 38th FGNMR Meeting, Sept. 2016, Dusseldorf.

*Calculations performed using ACD/Labs CNMR predictors v. 2016.2 on the five compounds that were not available in the ACD/Labs library.

Learn More about NMR Predictors
Blog

The Basics of Interpreting a Proton (1H) NMR Spectrum

1H NMR is the go-to technique to help identify or confirm the structure of organic compounds. A solution-state proton spectrum is relatively fast to acquire 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 of analyzing solution-phase 1H NMR spectra in this blog.
Webinars

Get the Most Functionality and Confidence out of Your NMR Predictions

A. Moser & D. Argyropoulos, ACD/Labs

NMR spectra prediction is quintessential for all modern chemistry workflows. Routine procedures that rely on accurate spectral prediction, like spectra…
Presentations

Combined LC/MS and NMR for Automated Verification of Chemical Structures

C. Nguyen Van Dau, Sanofi

Sanofi partnered with ACD/Labs to develop an automated lab tool combining LC/MS and 1H NMR to help organic chemists efficiently…
Presentations

Pharmaceutical Discovery and Development Analytical Workflows

K. Robbins, AstraZeneca

AstraZeneca uses ACD/Labs software to make analytical data accessible as part of their Global Analytical Database. In this presentation, you’ll…
Presentations

Conformational Analysis of Peptidomimetic Drug Leads by NMR

P. Khandelwal, BMS

Conformationally constrained macrocyclic peptidomimetic compounds (millamolecules) offer an attractive venue for the design of orally bioavailable inhibitors of protein-protein interactions….
Presentations

Structure Elucidation at Pfizer Sandwich

J. Baker, Pfizer

The Pfizer Structure Elucidation Group (SEG) spans two continents, supporting research and development in the UK and USA. In this…
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