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Pre-processed data masses should have a version with an abscissa that matches ExperimentData.mass_fragment_numbers and RawSignalsSimulation #228

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AdityaSavara opened this issue May 17, 2020 · 0 comments
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good first issue Good for newcomers help wanted Extra attention is needed

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@AdityaSavara
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RawSignalsSimulation is not including all of the chosen masses that were originally selected.
Consider a case where you have chosen 8 masses and 3 molecules.
If only 7 of those masses are present for those 3 molecules, then ExperimentData.mass_fragment_numbers will be trimmed down to only those 7. This makes sense for solving. However, it turns out that a consequence is that signal simulation now does not include the 8th mass as a simulated mass. I think things are different in iterative, so one option would be to just do an iterative analysis and single iteration if one wants all 8 simulated masses.

However, in that situation the feature implicitSLScorrection can't be used.

This is probably okay, but then the preprocessed data export should also export a version of the signals with only these downselected masses. Right now signal simulation data can't be compared directly to the pre-processed data as easily because of this.

@AdityaSavara AdityaSavara added help wanted Extra attention is needed good first issue Good for newcomers labels May 17, 2020
@AdityaSavara AdityaSavara changed the title Pre-processed data masses do not match ExperimentData.mass_fragment_numbers and RawSignalsSimulation Pre-processed data masses should have a version with an abscissa that matches ExperimentData.mass_fragment_numbers and RawSignalsSimulation May 9, 2021
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