Other ‘subsystem’ is composed of the three remaining protons (those of the vinyl group), with three frequencies, c, d and e, and three coupling constants, Jcd, Jce and Jde. One ‘subsystem’, corresponding to the ethyl group, is composed of five protons with only two distinctive frequencies labeled a (the methyl group) and b (the methylene group), and only one coupling constant, Jab. You can find them in a folder similar to the following: C:Program Files (x86)Mestrelab Research S.LMestReNovaexamplesdatasets These data are used in many of the examples shown in this tutorial. However, even a brief study of this spin system suggests us a more elegant solution Why not treat this spin system as two ‘subsystems’? Moreover, you should introduce nine coupling constants as well. Once you have added a new system, you can change the population of the system by using the ‘Population’ edit box.Īs an example, consider the case of a small molecule, ethyl acrylate CH2CHCOOC2H5Īs you can see, a standard simulation of the 1H-NMR spectrum of this molecule would require eight frequencies to be introduced, one for each proton. In other words, a set of nuclei that are related through their coupling constants. You can add several systems just by clicking on the ‘Add System’ button.Ī new system will be a fragment of the molecule that can be simulated separately since its protons do not interact with the rest.
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