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NFDI4Chem / nmrium-react-wrapper

A wrapper around NMRium react component to enable seamless integration into third-party applications built on any modern framework.
https://nmrium.nmrxiv.org
MIT License
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Pre-processing issues #188

Open CS76 opened 6 months ago

CS76 commented 6 months ago

Loaded https://s3.uni-jena.de/nmrxiv/local/archive/f5077a50-513a-4595-9f42-92c5726e62f3/l-Linalool.zip

Initial: nmrium-initial.json

After nmrium.json

https://github.com/NFDI4Chem/nmrium-react-wrapper/assets/4065285/8240b5a7-2b96-4077-a4b1-3a057af3d50a

hamed-musallam commented 6 months ago

@CS76

It appears that there is an issue when remapping the nmrium object. It's wrong that x,im, and re are present in the info object instead of the expected data object. Additionally, you are still saving the modified information (info object) instead of the original information (originalInfo object)

The spectrum object should be similar to this 

{
   data : { // x,re,im for 1D spectrum and rr,ii,ri,ir for 2D FT spectrum or re,im for 2D Fid spectrum },
   info: { // objects of the original information before we modified those information with the filters  } ,
   filter: []
   .... etc

 }

Screenshot 2024-01-25 at 21 38 13 Screenshot 2024-01-25 at 21 39 08

tilfischer commented 4 months ago

Dear all,

for me this seems to be connected to NMRium requiring the processed spectra files in EXPNO/PDATA/PROCNO folder of Bruker NMR data (expect for some types which get automated processing in NMRium) and is connected to possibly also to this issue https://github.com/cheminfo/nmrium/issues/2830 .

This processed spectra are not always present, because older version of TopSpin (somewhere between TopSpin 3.6 and 3.2) do not necessarily safe this type of data in a Bruker folder. Presumably the data providede above is from NMRShiftDB and they also have older data not having the processed spectra in PRCNO folders.

Best, Tillmann

CS76 commented 1 month ago

@hamed-musallam - here is another case