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Consider both normalized and unnormalized filtering criteria when evaluating trace peaks #644

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PMSeitzer opened this issue May 22, 2023 · 0 comments
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enhancement SEC Proteomics Associated with SEC Proteomics data and analysis

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Update SECTrace class and logic to consider normalized and unnormalized intensity thresholds.

The only difference between the normalized and unnormalized rawIntensities is the division by a big constant, which should probably become a field, e.g. totalIntensitySum.

All of the smoothing, peak-picking, and spectral matching logic need not change - just needs to be restructured to consider this constant when making parameter assessments.

Finally, if the params->traceNormalizeToSumIntensity flag is true, This needs to not affect the actual rawIntensities vector, but rather, downstream outputs. Previously, this had been done at an early stage, but this doesn't need to be true.

There doesn't need to be a SECTrace::normalizedRawIntensity or SECTrace::normalizedSmoothedIntensity vector, since the only difference between them is the totalIntensitySum constant.

This needs to be done carefully, considering every place the intensity is referenced. For example, SECTrace::getFragment() needs to be updated.

@PMSeitzer PMSeitzer added enhancement SEC Proteomics Associated with SEC Proteomics data and analysis labels May 22, 2023
@PMSeitzer PMSeitzer self-assigned this May 22, 2023
@PMSeitzer PMSeitzer changed the title Consider both normalized and unnormalized parameters in peak picking Consider both normalized and unnormalized filtering criteria when evaluating trace peaks May 22, 2023
@PMSeitzer PMSeitzer added this to the 2.10.5 milestone May 22, 2023
@PMSeitzer PMSeitzer removed this from the 2.10.5 milestone Jun 16, 2023
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Labels
enhancement SEC Proteomics Associated with SEC Proteomics data and analysis
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