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ACD/Labs Blog

The choice of mass analyzer can have a significant impact on the resolution, accuracy, and speed of the mass spectrometry analysis; making it crucial for scientists to understand the various types available and their respective advantages.

NMR spectroscopy's versatility as both a qualitative and quantitative tool makes it indispensable in modern analytical laboratories. Explore a selection of the sophisticated capabilities of NMR data and how ACD/Labs’ portfolio of software for NMR data analysis enhances these workflows.

The 1H NMR spectrum of Hectoramide B (molecular formula C34H50N4O7) was remarkably similar to that of the previously determined structure of hectoramide A. This posed a difficult structure elucidation, but by introducing minor structural constraints into Structure Elucidator Suite, this challenging problem was solved in a few minutes (in this case using the IR spectrum).

The FAIR data guidelines are central to effective data management and the ability to leverage institutional knowledge. Unfortunately, not everyone understands the concepts. Read about the goals and benefits of FAIR data for scientists and the organization; and practical considerations for implementation.

Sustainability is a growing concern in all aspects of life, and scientists have a unique role in finding solutions to environmental problems. One area where chemists can have a profound impact is the selection of catalysts.

The structure of janthinolide A was established using MS spectrometry in combination with 1D and 2D NMR data (molecular formula C23H32N2O7), however it was later amended with the use of Structure Elucidator Suite combined with DFT based NMR chemical shift prediction.

There are a number of common misconceptions about software in validated environments. Many arise because previous deployments of software accompanied the installation of new hardware, or have involved informatics systems that are the source of data and reports submitted directly to regulatory authorities. Here we clear up some of the grey areas that seem to have become industry myths.