Database

In this section we will give an overview of the hqs-nmr-parameters database. In molecular data, we will introduce the molecular data structure, which is used as input in HQS Spectrum Tools and involves:

• Chemical name and molecular formula
• Chemical structures
• Conditions of the experiment/simulation
• NMR parameters

Next, it is shown how to extract the relevant spin Hamiltonian from this input.

Then, the various datasets available within hqs-nmr-parameters are discussed.

Finally, we will demonstrate how to provide external data as text input to use the functionalities of HQS Spectrum Tools for your own molecules, where we are using custom Pydantic data classes to ensure consistency.