cheminfo
Multiplet analysis and zoom level
It seems that the result of the multiplet analysis depends on the zoom level.
@hamed-musallam Could you investigate this ? Not sure where is the bug.
@lpatiny
Do you mean the multiple spectra integration tool? The issue, I believe, is that xyIntegration from the ml-spectra-processing package is too sensitive to the { from, to } values. I tried many times to select the same range using the mouse, but I could never get exactly the same values. Even very small changes in the selection result in different outputs.
Are we sure we send to ml-spectra-processing the same amount of points and that it does not depends of the zoom level. @hamed-musallam We don't send a reduce version of the spectrum if it is not zoomed in ?
Yes, we are sending the same number of points. I checked the lengths of both X and Y, and they are always identical.
Currently I noticed that this method is susceptible to the how much the multiplet is centered in the range, I am checking further in the method to confirm it
In the current case, if there is a contamination of the pattern like:
after found the first J coupling in 7.59 Hz, the next step continue with:
the scalar product of the consecutive deconvolution steps is under the threshold and the j-coupling that it find is too small to join them as a quadruplet.