In michaelwitting/masstrixR: Annotation of MS based metabolomics data

knitr::opts_chunk$set(echo = TRUE)

Introduction

MS2 data... blablabla...

# load required library
library(masstrixR)

# get example file from package
pathToMbRecords <- system.file("extdata", "exampleData\\Celegans_ms2\\MassBankRecords", package = 'masstrixR')

# read all records in folder
mbRecords <- readMassBankFolder(pathToMbRecords)

head(mbRecords)

# create MS2 SQLite DB with masstrixR
ms2db <- createMs2Db(mbRecords, "example_MS2")

# make test search
searchResult <- searchByPrecursor(118.086255, ms2db, precursorType = "[M+H]+")