Re:Nuclear Magnetic Resonance and Fourier Transform (2017)
by dnautics on Friday June 07, 2019 @07:53PM
(#20129618)
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
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Re:Nuclear Magnetic Resonance and Fourier Transform (2017)
by fabian2k on Saturday June 08, 2019 @08:08AM
(#20131945)
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.