

ethyl acetate, and then acquiring a 1H spectrum. When performing instrument demos, I often begin by injecting something simple e.g. The picture below shows spectra of ethyl acetate at 45MHz, 82MHz and 400MHz, and these were generated with Mnova and the Modgraph NMR Predict module. Samples with lots of peaks will exhibit more overlap at relatively low field, and visualising this is helpful when attempting to manage the expectations of someone who is used to data from high field instruments.

This, once attached to a blank page can be used to generate a predicted spectrum at a frequency of my choosing e.g.

Using a chemistry drawing package such as MarvinSketch, or Mnova's built in structure drawing tool, I can draw a chemical structure. This works well for 'small molecule' people typically synthetic organic chemists working on drug like molecules with a molecular weight of around 500 Da. The prediction tools in Mnova™ are extremely helpful to me as I can show the sort of results they can expect from their samples at an early stage, before planning a site visit. When people ask me about benchtop NMR instrumentation, invariably I'll ask about their workflow, their present NMR access and usage, and the typical sample types that they want to analyse by NMR.

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