spectra_tissue {MetCirc} | R Documentation |
MetCirc
: spectra_tissue
spectra_tissue
is a Spectra
object containing
Spectrum2
objects derived from the idMSMStissueproject
data set.
See the vignette for a workflow to reproduce the object spectra
.
similarityMat
matrix
matrix
Thomas Naake, thomasnaake@googlemail.com
data("idMSMStissueproject", package="MetCirc") ## get all MS/MS spectra tissue <- tissue[tissue[, "id"] id_uniq <- unique(tissue[, "id"])
## obtain precursor m/z from id_uniq prec_mz_l <- lapply(strsplit(as.character(id_uniq), split="_"), "[", 1) prec_mz_l <- lapply(prec_mz_l, as.numeric)
## obtain m/z from fragments per precursor m/z mz_l <- lapply(id_uniq, function(x) tissue[tissue[, "id"] == x, "mz"]) ## obtain corresponding intensity values int_l <- lapply(id_uniq, function(x) tissue[tissue[, "id"] == x, "intensity"]) ## obtain retention time by averaging all retention time values rt_l <- lapply(id_uniq, function(x) tissue[tissue[, "id"] == x, "rt"]) rt_l <- lapply(rt_l, mean)
## create list of spectrum2 objects spectrum2_tissue <- lapply(1:length(mz_l), function(x) new("Spectrum2", rt=rt_l[[x]], precursorMz=prec_mz_l[[x]], mz=mz_l[[x]], intensity=int_l[[x]]))
## combine list of spectrum2 objects to Spectra object, ## use SPL, LIM, ANT, STY for further analysis spectra_tissue <- Spectra(spectrum2_tissue, elementMetadata=DataFrame(compartmentTissue[, c("SPL", "LIM", "ANT", "STY")]))
save(spectra_tissue, file = "spectra.RData", compress = "xz")