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ACD/Labs Blog

Understand the acronyms and abbreviations of the field of NMR. Explore general and experiment-specific acronyms in this essential guide.

What’s New in NMR Watch this session on what’s new in our desktop NMR software. Catch up on major updates from the last few years and get a closer look at version 2023. Topics include: Improving accuracy of internal and external standard qNMR Elucidating 3D structures from Residual Dipolar Couplings (RDCs) Performing automated structure verification...

Compared to other popular prediction tools, ACD/Labs NMR prediction algorithms provide the most accurate spectral predictions. In this infographic, see how results from each of these tools compare for five natural products and learn more about what’s behind our industry-leading algorithms.

Conformationally constrained macrocyclic peptidomimetic compounds (millamolecules) offer an attractive venue for the design of orally bioavailable inhibitors of protein-protein interactions. This presentation provides an overview of how BMS uses NMR spectroscopy to shed light on the structure-activity relationship (SAR), characterize the solution structure, select candidates for crystallization, and study the dynamics of millamolecules.

AstraZeneca uses ACD/Labs software to make analytical data accessible as part of their Global Analytical Database. In this presentation, you’ll get an overview of how this database is used by chemists and analysts for data processing, data storage, and knowledge sharing. Two case studies are also shown to highlight how access to centralized data can...

Sanofi partnered with ACD/Labs to develop an automated lab tool combining LC/MS and 1H NMR to help organic chemists efficiently verify their structures. This tool collects, compiles, and evaluates the analytical data and the proposed structure once they are available, and sends the results to the chemist. The pilot project for this system is presented...

The Pfizer Structure Elucidation Group (SEG) spans two continents, supporting research and development in the UK and USA. In this presentation John talks about their structure elucidation workflow for assisted data processing and analysis, and centralized data management. John also presents some interesting case studies of puzzled they have solved.

Calculation of solution-state NMR parameters, including chemical shift values and scalar coupling constants, is often a crucial step for unambiguous structure assignment. Data-driven (sometimes called empirical) methods leverage databases of known parameter values to estimate parameters for unknown or novel molecules. This is in contrast to popular ab initio techniques that use detailed quantum computational chemistry...