Abstract
A new simulation program for multinuclear NMR is introduced. PJNMR ( Pure Java NMR) 2.0, written entirely in the Java programming language, simulates pulse sequences on systems of up to three weakly coupled spins-1/2 with a command-driven, spectrometer-like interface. Users may simulate the effects of pulses, precessions, and pulsed field gradients on the spin system, with a graphical display showing the state of the density matrix (in a novel polar-coordinate representation) as well as the magnetization vectors for each nucleus. Relevant computations and optimizations as implemented in the code are detailed, along with the object-oriented structures used. A description of the simulation environment is given, illustrated with a series of example pulse sequences highlighting the insights gained in the graphical presentation.
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