x_annotation: Example annotation for 'MetNet': data input

In tnaake/MetNet: Inferring metabolic networks from untargeted high-resolution mass spectrometry data

Example annotation for MetNet: data input

Description

x_annotation contains one selected putative annotation of x_test. Missing annotations are filled with ‘NA'’s. It will be used as an example annotation in the vignette to show the functionality of the packages.

Format

matrix

Value

matrix

Author(s)

Liesa Salzer, [e-mail]

Source

data("x_test", package = "MetNet")

x_annotation <- x_test[,1:2]

x_annotation <- cbind(x_annotation,"database_mz" = NA, "database_identifier" = NA, "chemical_formula" = NA, "smiles" = NA, "inchi" = NA, "inchikey" = NA, "metabolite_identification" = NA, "fragmentations" = NA, "modifications" = NA, "charge" = NA, "database" = NA)

x1856 <- cbind(x_annotation["x1856", "mz"], x_annotation["x1856", "rt"], "database_mz" = 308.2, "database_identifier" = "N-caffeoylspermidine", "chemical_formula" = "C16H25N3O3", "smiles" = "C=1(C=C(C(=CC1)O)O)/C=C/C(NCCCNCCCCN)=O", "inchi" = "InChI=1S/C16H25N3O3/c17-8-1-2-9-18-10-3-11-19-16(22)7-5-13-4-6-14(20)15(21)12-13/h4-7,12,18,20-21H,1-3,8-11,17H2,(H,19,22)/b7-5+", "inchikey" = "AZSUJBAOTYNFDE-FNORWQNLSA-N", "metabolite_identification" = NA, "fragmentations" = NA, "modifications" = NA, "charge" = 1, "database" = NA)

x_annotation[rownames(x_annotation) == "x1856",] <- x1856 x_annotation <- x_annotation[,-c(1:2)]

tnaake/MetNet documentation built on Nov. 4, 2024, 4:45 a.m.