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NMR Spectroscopy

Analyze your NMR data with confidence. Save time and effort with assisted structure verification, one-click reporting, automation, and databasing.

Why You Need Third-Party NMR Software

You Need More than What Instrument Software Offers

Vendor software is primarily designed for data acquisition. It does not consider the workflows and tools required afterwards to extract the unprecedented amount of information contained in an NMR spectrum. You may find yourself dependent on software that is difficult to use and contains only primitive and sometimes unreliable tools.

NMR Processing Software That You Can Depend On

In your NMR analyses, data acquisition is only half the battle. In order to get the information you require, you need to process and interpret your spectra. Processing and extracting results are at the forefront of our NMR software.

Backed by 30 years of experience, our software includes a variety of cutting-edge tools for 2D and 3D structure identification and verification. Among these are our best-in-class NMR predictors and the most peer-reviewed computer-assisted structure elucidation (CASE) system on the market.

Designed with Every User in Mind

Our NMR tools are designed to address the needs of all levels of spectroscopists. We simplify the task of spectral processing so that non-specialists are sufficiently supported. All the while, we maintain the industry standard so that our more advanced tools equip the professional spectroscopist to make faster, more informed decisions in spectral interpretation and analysis.

Eliminate time wasted on repetitive processing tasks and dealing with data from multiple instruments

Get Started Quicker

Have simple but repetitive tasks, such as picking solvent, TMS, and water peaks, done for you as soon as you import your data.

Process and Report in Less Time

Synchronize your peak picking and assignments across related 1D and 2D spectra. Generate customizable multiplet reports with a single click.

One Software Interface, All Vendors & Formats

Process all your NMR data in the same software interface, regardless of data format or instrument vendor, even if the vendor has become obsolete

Spend Less Time Asking “Did I Make What I Think I Made?”

NMR is a useful tool for synthetic chemists to quickly and nondestructively confirm the suspected identity of their sample. When your spectrum/analysis is complicated though, you may lack confidence in the structure.

Our software is designed with your workflow in mind. Our built-in verification tools help you confirm structures quickly and confidently.

Structurally-Informed Software

Making assignments by switching between an image of your proposed structure (hand-drawn or electronic) and your data is an inefficient and error-prone process.

Our NMR software applications fully incorporate structure in your workflow for intuitive spectral analysis:

  • Display your structure with your data,
  • Assign individual atoms with simple drag-and-drop

Verification for Complex Structures

Our verification tools are built upon our industry-leading NMR predictors, meaning they can help you confidently confirm the identity of even your most complex structures.

Whether you need the software to quickly confirm the match of your proposed structure to the data, or perform fully unbiased structure verification, with our software you can:

  • Quantify how well a single proposed structure matches the spectral data
  • Generate and assess the match of a specified number of alternative structures
  • Remove all bias by generating all structural and cis/trans isomers that match the data, and quantifying and ranking the match quality

NMR data analysis can be difficult at the best of times, so when you don’t have a potential structure in mind, manual elucidation can feel impossible.

Computer-assisted structure elucidation (CASE) is now more powerful than ever, and our Structure Elucidator software is the most peer-reviewed CASE expert system on the market. Using only NMR and basic MS data, you can solve structures large and small with no prior structural context, in record time.

Because NMR is such a convenient way to gain so much detailed structural information, you might find yourself with mountains of disorganized NMR data. Also, when individuals or teams are responsible for data storage, it is often inaccessible to others. Time and resources are then wasted repeating experiments.

Create a central database and make managing and sharing NMR data easier and more efficient, both for you as an individual and your entire organization. Manage your NMR data with our software to:

  • Store full chemical context, assignments, and annotations with your analysis
  • Access live spectra that can be reviewed and reprocessed instantly
  • Provide a scientifically searchable database to share knowledge easily

We offer varying levels of automation to support your NMR processing and interpretation workflows:

  • Save processing and interpretation routines to get answers from your data faster
  • Fully automate structure verification by NMR with our Automated Structure Verification (ASV) system. Ambiguous results from the automated analysis can be flagged for expert review.
  • Talk to us about custom automation solutions to reduce the time spent on interpreting, storing, and reporting data
Customer Reviews
“We are analytical chemists in Pharma [working] on small molecules… everything is based on the structure.”

Pankaj A.

“We have just used ACD/Labs to solve an amazing structure. It worked like a dream...we just used 1H, 13C, HSQC and HMBC, manually picked the peaks (they were very well resolved) which took about 10 minutes. The software solved the structure in less than 30 seconds, producing just one possible structure which was the correct one! It's an organic molecule with an unprecedented carbon backbone, and I think we really would have struggled to work it out ourselves.”

Dr John Lowe
NMR Spectroscopist/Academic Lab Co-ordinator at University of Bath

“This is brilliant for creating and predicting the NMR spectra of different substances. It is often difficult to design your own questions on this topic but this makes it so easy. I often create my own problems to prepare students for the combined spectroscopy questions which are common at A-Level.”

Robert Webster
Secondary School Teacher, UTC Sheffield, UK

“At Onyx we have been using ACD/Labs' NMR processing software for the past 15 years and have always found it very user friendly, providing good quality spectra that can be presented in a clear manner that our customers appreciate.”

Christopher Gill
Onyx Scientific

“The intrinsic ability of ASV seems as good as or perhaps better than a chemist. The chemical intuition of a chemist is hard to replicate but the abilities [of the software] seem complementary.”

Richard Lewis

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