Johannes Rainer jorainer

Computational Mass Spectrometry and Metabolomics, mostly; love R coding and Emacs; member of the Bioconductor Community Advisory Board.

jorainer / MetaboAnnotationMassBank.R

Created September 21, 2022 08:11

Match experimental fragment spectra against MassBank

	library(MetaboAnnotation)

	## Get access to MassBank 2022.06
	ref <- MassBankSource("2022.06")

	## Compare experimental spectra (qry Spectra object)
	## against that reference
	res <- matchSpectra(qry, ref, CompareSpectraParam(ppm = 20))

jorainer / MassBankAnnotationHub.R

Created September 21, 2022 07:41

Query and list MassBank releases from Bioconductor's AnnotationHub

	library(AnnotationHub)
	ah <- AnnotationHub()

	## List available releases
	query(ah, "MassBank")

	## Download one specific release
	mb <- ah[["AH107049"]]

	## Access using Spectra