Closed lpatiny closed 1 year ago
@lpatiny
i think it is better if we change your proposed structure to predictions: Record<moleculeId,string[]>
because it is supposed to have one set of predicted spectra
Ideally we should also display the Line Width (is it stored in info ???).
we are not storing the line width
in the info object, we just have it in the view object
@jobo322 Would it make sense to add lineWidth
in info ? Especially in the case of predicted spectra it is an important property of the spectrum. Actually for the prediction what is the shape of the peaks ? We could also think about the possibility to customize the shape.
I think the shape of the peaks should be in ranges, also there should be the FWHM of each peak. What is the idea to have the line width in the info?
I could storage the lineWidth in the info object for each predicted spectra.
Prediction can be tested on the following URL
https://dev.nmrium.org/#/SamplesDashboard/wpyv28rik3g/Prediction
It should be intuitive to predict one spectrum but also to be able to superimpose many spectra in order to show the impact of changing the structure, frequency, etc.
Nevertheless we should be able to have many structures.
This will be the default behaviour anyway:
Labels should change depending if we have or not already predict a spectrum.
If not yet predicted:
If already predicted spectra:
In the
view
statepredictions
we have an array of objectsIf we add a prediction we will add an entry in
view.predictions
. If we replace a prediction, based on the current molecule.id we can delete all the previous spectra and add the new ones.In the 'prediction' workspace we can remove the solvent but frequency is quite important:
Ideally we should also display the Line Width (is it stored in info ???).