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cheminfo / multiplet-analysis

Analyse multiplet
https://cheminfo.github.io/multiplet-analysis/docs/
MIT License
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Chemical shift #17

Closed lpatiny closed 4 years ago

lpatiny commented 4 years ago

I'm currently implementing with the multiplet-analyser in the nmr-displayer and I have a stupid problem ... in the result I don't have the chemical shift !

Would it be possible that this method returns:

{
  delta: 7.12,
  j: ]|
}
djeanner commented 4 years ago

I don't have time now - but it should be easy to fix... As Now, here is the code generatting the results: result.j.push({ multiplicity: 'd', coupling: topPosJ * resolutionHz, }); Line 229 in index.js. It does not return the chemical shift. We could just return the position of the top position (or center of mass of the final signal). This could be inserted just before return results at line 281 in src/index.js. The final shape is in spe and the corresponding scale is in sca, just get the index from the first and get the chemical shift from the second.

djeanner commented 4 years ago

I return a chemical shift. Still I don't understand the very first return of the methods (in the first box of this Issue).