This vignette illustrates how to generate a metabolite library entry from an experimental MS/MS spectrum.
Load library and dependencies:
library(MetaboAnnotatoR)Read the MS/MS spectrum:
Create a spectrum as data frame into R. In this example we will use the MS/MS spectrum of D-Pantothenic Acid [M+H]+ adduct from MassBank, accession code: MSBNK-RIKEN-PR100295.
specObject <- data.frame(V1=c(70.0298, 85.0652, 90.0556, 98.024, 116.0353,
124.0766, 184.0981, 202.1085, 220.1185),
V2=c(13.965907, 13.534607, 100.0, 26.165537,
15.383036, 25.231054, 28.578764, 43.017047,
64.962005))Define a folder to store the library entry result
LibDir <- tempdir()Generate library entry:
We can then convert the spectra into a library entry by using the function genFragEntry. This function will attribute occurrence scores to the peaks above mpeaksThres threshold (“marker peaks”) and above the noise level. Note that metabolite name, adduct name, accurate adduct m/z and output filename need to be explicitly defined. The peak-picking parameters noise and mpeaksThres and the occurrence scores used here are the default parameters.
genFragEntry(specObject,
"Pantothenic acid",
"[M+H]+",
220.1179,
DirPath=LibDir,
"Pantothenic_acid_pos",
noise=0.005,
mpeaksScore=0.9,
mpeaksThres=0.1,
mzTol=0.01)A file named Pantothenic_acid_pos.csv will be saved in the folder specified by the user.
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