x_annotation {MetNet} | R Documentation

## 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, liesa.salzer@helmholtz-muenchen.de

### 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)]

[Package MetNet version 1.12.2 Index]