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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

CSDM conversion? #150

Open mccarthy677 opened 2 years ago

mccarthy677 commented 2 years ago

Hello!

I'm helping to develop the mrsimulator library (see links below), but it requires CSDM format data for fitting. I've been using nmrglue to load vendor data into python and manually building a CSDM data object using csdmpy, but a function in nmrglue would make it a lot easier. I think a to_csdm function in the converter object would work perfectly for this. I'm willing to work on this and contribute with a pull request if this addition sounds good to you!

Thanks!

mrsimulator library: https://mrsimulator.readthedocs.io/en/stable/

CSDM data: https://journals.plos.org/plosone/article?id=10.1371/journal.pone.0225953

csdmpy library: https://csdmpy.readthedocs.io/en/stable/

kaustubhmote commented 2 years ago

This looks like a good proposal, and it would be great to have this conversion in nmrglue. But, having functions to convert from all different formats to csdm seems to be a lot of work to take on. Perhaps converting internally to a universal_dictionary and then to csdm might be a good solution here? If this is what you have in mind, I would be happy to review any PR from this.

mccarthy677 commented 2 years ago

Yes, that's what I was thinking! I just created PR #152 that adds this functionality. Thanks!