Introduction to nmrmint v0.3.1 (beta)


nmrmint is an application for creating simulated, complete NMR spectra for use in chemical education. Currently, the application is limited to 1H NMR only, but expanding this to other nuclei such as 13C is feasible.

The total spectrum is ‘minted’ from a series of subspectrum simulations for individual signals or groups of signals. These subspectra are added to the total spectrum, and the resulting spectrum can be exported as a PDF or EPS file.

Individual first-order signals can be simulated, as well as second-order systems of up to 8 nuclei. Currently the simulation is capped at 8 nuclei for performance reasons. If further optimization of the quantum-mechanical calculations is realized, this limit may be extended in the future.

Individual subspectra can have custom linewidth settings. This allows the simulation of broadened signals such as for OH/NH protons undergoing exchange.

The frequency of the spectometer in MHz can also be adjusted. Simulating a 100 MHz spectrometer results in a horizontal scale of 1 ppm = 100 Hz.