search

rformassspectrometry / Spectra

Low level infrastructure to handle MS spectra
https://rformassspectrometry.github.io/Spectra/
38 stars 25 forks source link

Smoothing along the time domain (chromatographic peaks) #316

Closed breidan closed 8 months ago

breidan commented 8 months ago

Hi, I admit I am a bit behind the curve because I only recently began using the functionalities of Spectra.

So far I did this kind of smoothing with MSnbase::combineSpectraMovingWindow by loading individual files and writing them back to mzML after smoothing. Then I would load all files into a XCMSnExp object and proceed with processing.

Is there a simpler, maybe more efficient way with Spectra and the other packages of rforMassspectrometry? I see that there is the combineSpectra function, could that be used for this purpose, and if so, how?

Thanks.

jorainer commented 8 months ago

actually, no, we did not implement the combineSpectraMovingWindow yet in Spectra et al. I'm not sure when we will find the time to implement this (also because the current code is not directly applicable to the new data structures), so you're save using it.