NMRShiftDB import to nmrXiv

[NRayya]

We want to import all the molecules in NMRShiftDB which have experimental NMR data to nmrXiv. There are several points to consider:

• Structuring the imported data:

  • There are about 100 molecules to be imported, which correspond to studies in nmrXiv, meaning that they can all be grouped in one project. However, when it comes to their citations and authors, this will lead to huge confusion and loss in the data, as nmrXiv add this information at the level of the project not the study. This will lead to having one project per molecule as best approach.
  • Naming: Studies can be named after the NMRShiftDB ID of the corresponding molecule, while spectra will be named after the NMRShiftDB ID of the corresponding spectra.

• Structures:

  • Structures are available in NMRShiftDB as mol, InChI, SMILES. The structure editor in nmrXiv can't read NMReData at the moment, so using the mol will need extraction from the NMReData. The InChI can be used to retrieve isomeric SMILES from PubChem, or we can use the SMILES directly from nmrshiftdb. We just need to know which representation has the most accurate details there.

[NRayya]

Studies will have iupac name

[NRayya]

A new feature will enable the mapping between studies and citations, therefore we stick to the one project approach. Structures will be imported by NMRium from the NMReData file

[NRayya]

Decision: Group projects by author. Name after corresponding article.
Studies named after the molecules common names.