People

nmrlineshapeanalyser is written by Abdulkadir Olatunbosun Biffo.

Active Maintainers

The current maintainer is Abdulkadir Olatunbosun Biffo.

Inspiration

On a cold morning while enduring the usual Dutch weather, I had a conversation with my PhD supervisor Pedro Braga Groszewicz about deconvoluting Lorentzian and Gaussian areas from a complex 1D 17O MAS ss-NMR spectrum. He explained the concept of Voigt and Pseudo-Voigt functions and how they could help with this deconvolution. He mentioned MestreNova software, which indeed offered a solution to my problem. However, I was not just interested in the solution but also the black box behind it.

So I embarked on a journey to unravel this black box and didn't stop until I discovered how it worked. This journey led to the creation of this package.

Credits

I would like to thank the creator NMRglue for making it possible to work directly with Bruker's folder. Also, a special thanks to the creator(s) of LMFit's built-in models -- their content was pivotal in understanding the concept of the Pseudo-Voigt function and its parameters. A special shoutout to [matplotlib] (https://matplotlib.org/) and scipy.