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FAIRmat-NFDI / nomad-unisyscat-plugin

https://fairmat-nfdi.github.io/nomad-unisyscat-plugin/
Apache License 2.0
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Schema for NRVS #3

Closed schumannj closed 6 months ago

schumannj commented 6 months ago

Schema for NRVS

```python
class NVRSpectroscopy(Measurement):
    measurements_data_file = ...
    simulation_data_file = ...
    method = ...
        default= 'Nuclear resonance vibrational spectroscopy'
    def normalize...
            # read the files and put the data in the results sub_section

            # generate a nice plot 

```
ahm531 commented 6 months ago

In case additional parameters are needed (which may be missing from the file), the NRVS (exp and sim) are plotted in the paper in Figure 4 for two samples: ReRH_Nia-C_H lyophilizate and ReRH_Nia-C_D lyophilizate.