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Read_Spectrum - Sum Spectra #59

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BerndMaier opened this issue Mar 14, 2023 · 0 comments
Open

Read_Spectrum - Sum Spectra #59

BerndMaier opened this issue Mar 14, 2023 · 0 comments
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enhancement New feature or request

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@BerndMaier
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Hi there,
if i see correct, Read_Spectra returns a list of all the scans entered.

Is there a way to get a Summed/Average_Spectra like Xcalibur or Freestyle do?

When I merge the list from rawrr::readSpectrum i get some weird results as data is not XY even (e.g. 9/10 scans share the exact same m/z value und 1 is 0.01 Da off)

esms_lc_sum
freestyle

Not sure if Xcalibur / Freestyle just merges after reading the spectra or if this is already part of the ThermoRawFileReader.
But adding an "Average" method to readSpectrum would be nice and also would save space, as the list can get quite large when reading the scans for whole chromatographic peaks.

All the best, Bernd

@cpanse cpanse added the enhancement New feature or request label Aug 28, 2023
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