NMRium: 1D - 2D NMR peak assignments

[CS76]

NMRium:

1. Choose about 5 of datasets with 1d and 2d NMR experimental raw data and known structure (nmrshiftdb)/ clean and noisy.
2. Explore ways to perform molecular assignments
3. Recreate/explore features from 2 Luc's demos
4. Compare the process with mnova (Johannes demo, Luc demo, Michael demo)
5. Reach to Johannes to offers help in docs
6. Record comparison

Sherlock:

1. Test with the same datasets.
2. Perform CASE steps. Check if expected structure among the predicted ones.
3. What Sherlock offers/ what blockers.

[NRayya]

1. Datasets with known strucutres as mol files (Bruker, JEOL, JCAMP).
2. Assignment in NMRium
3. done locally
4. Here is a comparison between the steps for assignment in MNova and NMRium, highlighting missing helpful features:
   https://docs.google.com/document/d/1MAJ6j90FHMED-B1pfdYom62xHJbst35J9Dto1rcvbEc/edit
5. Johannes was contacted, NMRium team didn't need help with docs.
6. Comparison record

[NRayya]

When trying to test with Sherlock, it turned out to be using old version of NMRium incompatible with nmrXiv and it hindered the testing

[CS76]

When trying to test with Sherlock, it turned out to be using old version of NMRium incompatible with nmrXiv and it hindered the testing

Check with @michaelwenk and see what needs to be done/enabled to resolve this.