Peak detection problems

EuracBiomedicalResearch / lcms-standards

Measurements of standard compounds in LC/MS setups and configurations at Eurac Research

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Closed mar-garcia closed 3 years ago

mar-garcia commented 4 years ago

Internal Standards: [To check with JR]

Most of compounds are not detected in sample 1 due to RT variations
Usually carnitine is splited in 2 different peaks (at least in POS). Changing peakwidth() parameter does not solve it
Calibrations in POS: 20 ppm ; 3-4 mDa

jorainer commented 4 years ago

To select the best peak for an ion I would suggest the following:

calculate the difference between "rtmed" and the expected retention time.
subset the peak matrix to rows (peaks) for which this difference (the absolute value of the difference) is smaller than 60 seconds.
among the subsetted peaks, choose the one with the highest intensity.