NMR Predictors from ACD/Labs | Accurate 1D and 2D NMR prediction

The Most Accurate 1D and 2D NMR Predictors

Predicted NMR spectrum next to experimental NMR spectrum
Predicted ¹H NMR spectrum of a three component mixture
Predicted ¹H NMR spectrum showing scalar coupling
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

Calculate NMR chemical shifts and scalar coupling constants for ¹H, ¹³C, ¹⁵N, ¹⁹F, and ³¹P nuclei
Predict 2D NMR spectra (HSQC, HSQC-TOCSY, HMBC, COSY, and more)
Predict fully decoupled ¹H NMR (Pure Shift) spectra or consider second-order coupling effects in all NMR predictions
Verify the match between a structure and experimental NMR data set
Simulate NMR spectra for mixtures with different component ratios
Improve prediction accuracy by training NMR predictions with experimental data
Calculate the most accurate NMR signals with neural network and HOSE code algorithms

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

¹H and/or ¹³C NMR Predictors

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

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–¹³C HSQC, HSQC–DEPT, HMQC, HMBC, HSQC–TOCSY
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

Complete list of supported file formats

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

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

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 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

Resources

Webinar
Get the Most Functionality and Confidence out of Your NMR Predictions

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

Blog Article
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 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.
Read more

Webinar
Virtual NMR Software Symposium 2021

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.
Watch on Demand

Article
The Three Pillars of Natural Product Dereplication

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.
Read more

Ready to learn more?

Contact us to request a demonstration of our software, or to answer any questions you may have.

Contact Us for a Demonstration

NMR Predictor Software