I spent SO MANY HOURS in grad school manually adjusting peak baselines and deciding what should or shouldn't count as a peak and then going back and doing it all again because I called it a peak in one sample but not the other. I'm SO happy that progress is being made on this problem and very excited to read this preprint!

https://www.biorxiv.org/content/10.1101/2023.07.28.551024v1

#GCMS #LCMS #XCMS #AnalyticalChemistry #Chromatography
#Metabolomics

@lgatto @translational_proteomics

You could use #xcms in combination with all other #RforMassSpectrometry package. Maybe more info here: https://jorainer.github.io/xcmsTutorials/

My recent PR to the @bioconductor #xcms package has the ID 666 👹

well - no surprise, it comes with some devilishly good new functionality:
- fully based on the #Spectra and MsExperiment :rstats: packages
- code refactoring to increase performance
- ...

https://github.com/sneumann/xcms/pull/666

@lgatto @toschber excellent idea - could go into #Chromatograms or #xcms (maybe along with the peak detection method?).

As Laurent said, we at #RforMassSpectrometry are always open for contributions from the community

Currently working on a major update of the #xcms #rstats #Bioconductor package: switch to our new, more powerful #MS infrastructure: the #Spectra package https://github.com/RforMassSpectrometry/Spectra