In the previous post, we saw how to simulate NMR spectra for ensembles of J-coupled spins in the liquid state. In this post, we’ll use what we’ve introduced previously to simulate the 1H NMR spectrum of ethanol. Again, we won’t need to change the script much to adapt it to this particular molecule: all the […]

Introduction Welcome to the second post on PyOR! In the previous post, I introduced some of PyOR’s key features and its approach to representing quantum objects. In this post, I want to give an overview of PyOR and walk through a concrete example: how to simulate a spectrum using PyOR. We’ll consider a simple two-spin […]

Welcome back! In the previous post, we laid out the building blocks for the simulation of NMR spectra for an ensemble of isolated spins. In this post, we will see how this can be extended to systems of multiple interacting spins. The last post was fairly long as we had a lot of concepts to […]

Introduction Magnetic resonance benefits from a variety of computational tools designed to simulate phenomena in both liquid and solid-state systems. Popular simulation packages include SpinDynamica, Spinach, SPINEVOLUTION, GAMMA, EasySpin, and SIMPSON. However, many of these tools rely on commercial platforms such as MATLAB or Mathematica, which may not be accessible to all users. Additionally, even […]

Welcome to this first post on real NMR simulation! In this post, we will see how to simulate from scratch the NMR spectrum of a single spin in a magnetic field , using the density matrix formalism. We will detail each step and break down the script into code snippets, both in MATLAB and Python. […]

Hi reader! This post is the first of hopefully a long series, where we will show how to simulate magnetic resonance experiments, starting from the basics (e.g., the liquid-state 1D NMR spectrum of a simple spin system), and building up to more complicated topics like multidimensional experiments or quantum gates. The aim of these posts […]