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NFDI4Chem / nmrxiv

nmrXiv is currently developed as the FAIR, consensus-driven NMR data repository and computational platform. The ultimate goal is to accelerate broader coordination and data sharing among researchers by enabling storage, management, sharing and analysis of NMR data.
https://nmrxiv.org
MIT License
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Download/Export original data uploaded #1000

Open tilfischer opened 10 months ago

tilfischer commented 10 months ago

Is your enhancement request related to a problem? Please describe.

I would like to download the NMR data again, which was uploaded for sample. Currently, I may right click on a spectrum in NMRium and save this in JCAMP-DX format.

Screenshot 2024-01-09 160704

Alternatively, I might select Export as to the very left and may export it as SVG, PNG or save data in NMRium format. BTW: I can also select to save as NMRE Data. Possibly this should mean NMReDATA. However, nothing happens when selected.

Describe the solution you'd like Download the data which was originally uploaded e.g. in Bruker format.

Best, Tillmann

CS76 commented 10 months ago

NMRedata within NMRium is buggy at the moment. What we can offer is a download link for the uploaded original data via nmrXiv. Will that serve your purpose?? Format conversion ??

tilfischer commented 10 months ago

NMReDATA is of minor importance to me, so I only added this after a "by the way".

What I would expect from a repository is that I may download the data which was originally uploaded + maybe processed data if the repository provides features for that, which is the case for nmrXiv with NMRium integrated. For the linderazulene, pulegone and carminic acid test cases this would mean Bruker data. I saw that conversion to JCAMP-DX comes with NMRium, which I highly appreciate, while I didn't have a closer look to the JCAMP-DX implementation of NMRium yet.

Btw: The export as JCAMP-DX askes whether the JCAMP-DX (see screenshot above) should contain the original or processed data. The NMRium documentation does not tell anything about this, but this should possibly mean a JCAMP-DX based on the data uploaded or a JCAMP-DX based on further processing done automatically by NMRium or by the use via NMRium. Sounds good.

What I recognized is that the JCAMP-DX which one gets contains only one data block, so it holds the FID or the spectrum after FT. I will report this to NMRium team, as the exported JCAMP-DX should contain both, as the Bruker data accepted also contains both.

Best, Tillmann

tilfischer commented 9 months ago

I found a download button but don't know whether this is new or not:

Bildschirmfoto 2024-01-16 um 15 05 24 --> top right.

This gave the data uploaded, but the data is missing its metadata. Possibly this should be connected to #1017 .

Best, Tillmann