Truncate MS1 peaklist for testdata

Metabolomics-MPC / NTAnnotationWorkflow

An R script for the annotation of small-molecule LC-MS data

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Truncate MS1 peaklist for testdata #31

Open chufz opened 2 years ago

chufz commented 2 years ago

Hi,

tests are taking quite some time with the current data. May we restrict the slaw output to just a narrow rt window for testing? If ok I will modify that.

michaelwitting commented 2 years ago

Can you verify what takes time? The reconstruction of the isotope pattern is quite long since it currently is in a for loop. Same for the mapping of MS1 and MS2. Maybe we can first check if we can speed-up things here.

michaelwitting commented 1 year ago

Reconstruction of isotope pattern has been parallelized using bplapply