themodernscientist

data scientist, biophysicist, mac-unix zealot, pythonista

Simulation of NMR Shaped Pulses: NumPy vs Fortran

Bandwidth-selective excitation in NMR is commonly accomplished through the use of shaped pulses. These pulses require careful calibration to ensure power levels and pulse lengths are correctly determined for optimal excitation of only the desired frequency range. Simulating the shaped pulse over a range of frequencies is one way of ...

My Octopelican Python Blog

Many have asked about my blog design and how I incorporate IPython notebooks, such as the one used in the previous post. I merely glued all the pieces together for this setup, so to give credit where it is due and to provide a documented how-to for my future self ...

Binary Integer Programming With Python

My research is focused on biomolecular NMR and, as such, often involves transferring resonance assignments from one multidimensional NMR spectrum to another. In theory this should be a simple task, but it can be extremely time consuming due to small variations in the sample used to acquire the data or ...