Hacker News new | ask | show | jobs
by vondur 2572 days ago
The software we had to run in O-Chem lab would take the raw files from the NMR machine, run the FFT on it, then integrate the results. I was able to "borrow" a copy of the software myself so I could run the analysis on my NMR specs outside of lab.
1 comments

Could have just taken the FID data and computed it in Julia in five lines of code!! (but you might not get that fancy tool that makes your integration shoulders nice and even.) Still though bruker charges an arm and a leg for the postprocessing of 1ds
Topspin is free for academic users for a while now, so that has changed at some point.

And while it's certainly possible to process 1D NMR spectra with a bit of code, it's certainly more than 5 lines. There's stuff like removing the digital filter that is an implementation detail of Bruker spectrometers you have to deal with. The FFT is the smallest parts, you also need window functions and phasing to make something useful. And for 2D NMR you additionally need to handle the various methods of quadrature detection in the indirect dimension.