How to Choose NMR Data Analysis Software That’s Right for You

October 2, 2024

by Sarah Srokosz, Marketing Communications Specialist, ACD/Labs

Extracting the Full Value from Your NMR Data

NMR spectroscopy is a powerful tool used to elucidate molecular structures, study molecular dynamics, and even determine purity in complex mixtures. However, the real power of NMR lies in how well you can analyze the data generated. Choosing the right NMR data analysis software is a crucial step in ensuring that you extract the most accurate and insightful information from your experiments and best inform your decisions.

You Need More Than Instrument Software Offers

Most instrument vendors offer proprietary software bundled with the purchase of the instrument which also includes basic processing tools. While they are convenient, these tools are typically focused on acquisition of NMR data and ensuring compatibility with the hardware rather than offering cutting-edge data analysis features. Limitations include:

Basic Processing: Vendor software often includes fundamental features like Fourier Transform (FT), phase correction, and baseline correction, but it may lack advanced tools for complex peak fitting, multi-dimensional NMR analysis, or specialized data filtering.
Limited Flexibility: The software from the vendor is usually tailored to their instruments, meaning they may not handle data from other sources very well, if at all. If you need to analyze data from various platforms, you’ll likely run into compatibility issues.
Slower Updates: Proprietary software from vendors is updated at a slower pace compared to independent software, meaning it may not always support the latest algorithms or analysis techniques.
Minimal Customization: The ability to write custom scripts or implement new analysis methods is often limited, stifling researchers who want more control over their data processing workflows.

Key Considerations When Choosing NMR Data Analysis Software

Third-party software on the other hand is designed with analysis workflows in mind. However, there several such options on the market you need to pick from. Additionally, a single provider might offer multiple applications optimized for certain levels of experience or workflows. So how do you know which one is right for you or your organization? Here are some critical factors to consider:

Compatibility with Multiple Data Formats and Techniques

If your lab uses NMR data acquired on instruments from various vendors, look for software that can handle multiple data formats seamlessly.

NMR data often complements other analytical data in answering the questions that scientists are asking. In addition to reducing the number of applications you need to learn to use, having a holistic view of your data in a single application accelerates analysis and minimizes the potential for error. You may also want to consider software that can handle data from other analytical techniques that you use regularly.

Do You Need or Want NMR Spectral Prediction?

You should also consider whether your NMR data analyses rely on prediction. This includes prediction of complete spectra from a structure, as well as background prediction, which is required for tools such as automatic assignment and structure verification.

You want to make sure that the software you choose can accurately predict experiments relevant to your work. And if you work in a niche or specialized chemical space, you may want to consider more advanced features, such as prediction algorithm training and prediction of mixtures and biosequences.

Advanced Features for Complex NMR Spectral Analysis

Consider the types of analyses you are doing regularly. If you are often doing more than manual verification of a single structure, such as handling series of 1D NMR spectra for kinetics or variable temperature experiments, quantifying compounds or components of mixtures, or other advanced analyses, you want to make sure that the software you’re using can not only support these, but ideally boost these workflows.

Build a Repository of Knowledge to Accelerate Future Analyses

When choosing software for NMR data analysis, you should not only think about what is happening to your data when it’s being analyzed, but also what happens to it afterwards. When NMR data and corresponding insights are stored so that they can be easily retrieved, understood, and even reanalyzed, this can save scientists a lot of time and frustration. It can eliminate the need for repeat experiments and make structure verification and elucidation a far less daunting task than starting from scratch.

Consider how you want your analyzed NMR data to be stored, including the information that is stored, how easy it is to find what you need, how easy it is to read it, and who can access it. In addition to this human readability, you may also want to consider machine readability. If your organization is interested in leveraging data for AI/ML applications, how will you get your data out?

Consider the Deployment Options Available To You

Most NMR data processing applications are desktop software, which means they are available as a dedicated software program designed be installed locally and run on a standalone computer, but can also be deployed on the cloud. Recently, however, a number of browser- or web-based applications have also been introduced. These applications offer greater accessibility as they run on a remote server and are accessed via a web browser over the internet or an intranet.

These deployment options each have their own unique advantages and disadvantages:

Comparing Desktop and Web-based Applications for NMR Data Processing and Management
Desktop Applications	Web-Based Applications
Platform specific—they are designed to be run on a certain operating system Must be manually installed and updated Can generally be used without a network connection Resource intensive—all computing tasks are done on the device Suitable for any number of users	Greater accessibility: Platform independent—can be accessed from any web browser Work collaboratively across multiple devices Less resource intensive—devices don’t need to be especially powerful No installation or updates for end users Require a network connection Usually suitable for groups Easily scalable

Make Sure the User Interface is Intuitive and Easy to Use

The learning curve of any software can be steep, so make sure the platform you choose is user-friendly. Look for an intuitive interface that doesn’t sacrifice functionality. Features that can make software easy to use, no matter your level of expertise, include drag-and-drop features, easy zoom, and the ability to toggle between different views of your spectrum.

Does the Software Support Your Workflow & Automation Needs?

Advanced users or organizations who need to implement unique algorithms or automate their workflows—whether it’s to boost efficiency or ensure consistent analysis as part of GxP—will want software that supports customization. Look for programs that offer scripting languages (Python or other built-in languages), enabling users to write custom scripts or plugins for their specific analytical needs. If you’re not looking to do the customization yourself, check if the provider has a dedicated team that can help you.

Don’t Underestimate the Importance of Community and Support

Choosing software with a strong user community and technical support can make a big difference, especially when troubleshooting issues or learning advanced features.

A Quick Guide to ACD/Labs NMR Data Analysis Products

Applications in the ACD/Labs NMR product portfolio are designed to address the needs of all levels of spectroscopists. Use the table below to explore these products at a high level.

	Spectrus Processor	Spectrus Processor JS	NMR Predictors	NMR Workbook Suite	NMR Studio (Coming Soon)	Structure Elucidator Suite
Compatibility w/ multiple instruments & data formats	All products on the Spectrus Platform natively support data from a large variety of analytical techniques, and enables export to third-party applications and integration with your existing systems. See all supported data formats
Spectral Prediction	Working in the background	None	¹H, ¹³C, ¹⁵N, ¹⁹F, ³¹P Predict 1D and 2D spectra and verify structures with industry-leading accuracy
Analysis Features	Basic	Basic	Basic	Advanced	Expert	Specialist
Knowledge Management	Database search & read	None	Database search & read	Store in a database with full chemical context and with data from other techniques
Deployment Method	Windows desktop application	Browser-based	Windows desktop application	Windows desktop application	Browser-based	Windows desktop application
Deployment Method	See complete hardware and software recommendations
User Interface and Ease of Use	Drag and drop import, intuitive visualization and features, configurable interface, and more
New modern interface
Project management & synchronized analysis
Live interactive reporting
Customization and Scripting Abilities	Our Professional Services team can help you automate your workflows and achieve you digitalization and digital transformation goals.
Community and Support	Our dedicated support teams located across the globe are available to all customers with software maintenance

At the end of the day, every user and organization is unique and so are their NMR data processing and analysis needs.

Which of these criteria are most important to you when choosing software?

Are there any we didn’t cover here that you think other scientists should be aware of?

Let us know your thoughts in the comments.

About the Author

Sarah Srokosz

Marketing Communications Specialist, ACD/Labs

Sarah Srokosz is a Marketing Communications Specialist at ACD/Labs. Her main focus is on analysis of NMR data. Prior to joining ACD/Labs, Sarah earned her MSc at the University of Waterloo investigating the synthesis of new organic electronic materials.