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jjhelmus / nmrglue

A module for working with NMR data in Python
BSD 3-Clause "New" or "Revised" License
208 stars 85 forks source link

Frequency alignment #119

Open darrencl opened 4 years ago

darrencl commented 4 years ago

Hi,

Thanks for this package, it's really helpful!

I am just wondering if there is any implementation (or plan to implement) in aligning the frequency for list of spectra? Or is there any other alternatives to do this in Python?

Thanks!

kaustubhmote commented 4 years ago

Hi @darrencl, if these are datasets with only a few signals, I think a simple minimisation, maybe with curve_fit routine might work well. Maybe we could even put this as an example nmrglue. However, if you are looking for something more sophisticated (for example, alignment tools for metabolomics datasets), I would recommend a more dedicated tool. An example would be Bayesil, which uses NMRglue for loading the data, but then has dedicated tools for rest of the work.