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QMM should be able to harmonize bin in current spectrum with the same bin in a reference spectrum #83

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RadixSeven opened this issue Oct 16, 2011 · 0 comments

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@RadixSeven
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Feature Summary

The user should be able to select the peaks in one bin in a spectrum and then have the program automatically try to harmonize the peaks in the current bin with the ones in the original bin.

The harmonization involves adding, deleting, selecting, and deselecting peaks.

Possible implementation

Overview

A rough outline of how this might be accomplished is:

  1. The program carries a notion of the current reference spectrum combination for each bin. The reference is initially empty. If the session is restored from an older version without such references, they are set to empty. The current reference for the current bin is displayed in the UI.
  2. There is a button "Set as reference" which sets the current spectrum as the reference for the bin.
  3. There is a button "Adjust to reference" which causes the peaks in the current bin to be adjusted to match those in the reference

Adjust to Reference

  1. the assumptions are copied.
  2. Then the current peaks are matched with the peaks in the reference (just a shortest distance match).
  3. Any missing peaks (peaks in the reference that have no corresponding peak in the current bin) are given coordinates between their left and right nearest matched neighbors. Then their new coordinates come from linearly interpolating between their neighbors' new positions.
  4. Now there are at least as many peaks in the current bin as in the reference bin. Only deletions are necessary. One more matching is done and any current peaks that have no corresponding reference peak are removed.
  5. Finally there is a bijection between the current and original peaks. All current peaks whose reference is selected are also marked selected.
@ghost ghost assigned RadixSeven Oct 16, 2011
@RadixSeven RadixSeven removed their assignment Mar 3, 2016
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