Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Import NMReData not working #1735

Closed
NRayya opened this issue Aug 29, 2022 · 10 comments
Closed

Import NMReData not working #1735

NRayya opened this issue Aug 29, 2022 · 10 comments
Labels
bug Something isn't working

Comments

@NRayya
Copy link

NRayya commented Aug 29, 2022

I have exported NMReData with NMRium (from a jdx file) and tried to open it again but it didn't work.

@targos targos added the bug Something isn't working label Aug 29, 2022
@targos
Copy link
Member

targos commented Aug 29, 2022

Thanks for the report. Confirmed the bug with the "Full cytisine" example: https://www.swisstransfer.com/d/805f32a5-5b8e-4b0e-b105-aae28a64cf6b

@targos
Copy link
Member

targos commented Aug 29, 2022

image
image

@targos
Copy link
Member

targos commented Aug 29, 2022

@lpatiny @jobo322 I don't know if the bug is in the creation of the nmredata file or in the parsing?

@jobo322
Copy link
Member

jobo322 commented Aug 29, 2022

There was some changes that broke the nmredata exportation (we don't keep the original data anymore). I am working on nmredata to use filelist-utils instead of an jsZip instance to support the nmredata importation by the package nmr-load-save,.

we could check how to fix the export to nmredata. I think we could generate champ files of each spectrum at the moment of witte the nmrRecord file. @targos @lpatiny what do you think?

@lpatiny
Copy link
Member

lpatiny commented Aug 29, 2022

For now I think that we should disable NMReData exportation. We will see how to use of filelist helps in order to be able to export the original data and we should keep in mind that if possible we should track where is the original data.

@CS76
Copy link
Collaborator

CS76 commented Sep 9, 2022

For testing please consider the following example as well
ethylbenzol_100-41-4.zip

@lpatiny
Copy link
Member

lpatiny commented Sep 20, 2022

@jobo322 Is this example working in the next release of NMRium using filelist ? If yes you could close this isssue in the related PR.

@cheminfo cheminfo deleted a comment from CS76 Sep 26, 2022
@jobo322
Copy link
Member

jobo322 commented Sep 26, 2022

@targos the SDF file looks like

> <NMREDATA_2D_1H_1J_1H>
Jcamp_Location=file:jcamp/2d/cosy.jdx\
CorType=cosy \
PulseProgram=cosygpqf \
Larmor=600.20\
> <NMREDATA_2D_1H_1J_1H>
Jcamp_Location=file:jcamp/2d/cosy.jdx\
CorType=cosy \
PulseProgram=cosygpqf \
Larmor=600.20\
> <NMREDATA_2D_13C_NJ_1H>
Jcamp_Location=file:jcamp/2d/hmbc.jdx\
CorType=hmbc \
PulseProgram=hmbcgplpndqf \
Larmor=600.20\

I need to check if an empty line between tags (> <NMREDATA_...) is mandatory or not. The nmredata parser uses this empty line as a delimitation to group the tag data. So adding this empty line between nmredata tags. the file is correctly imported.

https://www.swisstransfer.com/d/e77a20b8-09c2-499f-8c07-d99b5c4832eb

@lpatiny
Copy link
Member

lpatiny commented Sep 26, 2022

@jobo322 Ok thanks. You are right that between tags we need an empty line. Does this mean that there could be a bug in the nmredata file saver ?

Anyway we will have to check how to be able to generate again nmredata now that we are using nmr-load-save. This is related to #1774

@lpatiny
Copy link
Member

lpatiny commented Dec 1, 2022

We close this issue because the file is corrupted.

@lpatiny lpatiny closed this as completed Dec 1, 2022
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
bug Something isn't working
Projects
Development

No branches or pull requests

5 participants