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Peak / Range picking for 13C

Open lpatiny opened this issue 4 months ago • 5 comments

We need an option that allows to create ranges for 13C and remove the solvent as well.

Currently using range it is practically not feasible to assign carbon spectra.

  • If nucleus is 13C and 1D the range picking has a second option
    • Peak picking
  • If we click on peak picking we create ranges that contains only one peak.

lpatiny avatar Aug 15 '25 06:08 lpatiny

I am making a table like impurities for 1H for 13C

jobo322 avatar Aug 19 '25 14:08 jobo322

It is the source of the table.

https://pubs.acs.org/doi/pdf/10.1021/acs.oprd.5b00417?ref=article_openPDF

jobo322 avatar Aug 19 '25 14:08 jobo322

In the case of CD2Cl2 we have

Image

it is the coupling D2 with the C.

jobo322 avatar Aug 20 '25 13:08 jobo322

@hamed-musallam When we do autorange picking we need different options depending if it is a proton or any other nucleus.

@jobo322 Could you give Hamed code example for:

  • proton with detection of couplings
  • carbon and detection of solvent residual
  • other nucleus (always single peak, currently no solvent detection)

lpatiny avatar Sep 23 '25 16:09 lpatiny

seems the peak solvent detection for 13C is working.

@lpatiny the code example would be something similar than the refactor of Michael to have workspaces depending of the experiment and nucleus of the spectra?

I think the example of options that is currently working right now is a dynamic options depending of the nucleus. It was done by: https://github.com/cheminfo/nmrium/blob/59c7ef374077f48a44484396ceeb4e8028475748/src/component/reducer/actions/RangesActions.ts#L270-L277

could you we close this ticket?

jobo322 avatar Oct 17 '25 16:10 jobo322