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NMRium: 1D - 2D NMR peak assignments #64

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CS76 opened this issue Mar 22, 2023 · 3 comments
Open

NMRium: 1D - 2D NMR peak assignments #64

CS76 opened this issue Mar 22, 2023 · 3 comments
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@CS76
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CS76 commented Mar 22, 2023

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 NRayya closed this as completed Aug 11, 2023
@CS76 CS76 reopened this Aug 13, 2023
@NRayya
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NRayya commented Dec 11, 2023

  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
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NRayya commented Dec 11, 2023

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
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CS76 commented Dec 11, 2023

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.

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