inst/doc/adductomicsRWorkflow.R

In adductomicsR: Processing of adductomic mass spectral datasets

## ---- eval=FALSE--------------------------------------------------------------
#  #ensure you have mzR installed
#  if (!requireNamespace("BiocManager", quietly = TRUE))
#      install.packages("BiocManager")
#  BiocManager::install("mzR", version = "3.8")
#  
#  # install the package directly from Github
#  library(devtools)
#  devtools::install_github("JosieLHayes/adductomicsR")
#  
#  #install the data package containing the data
#  if (!requireNamespace("BiocManager", quietly = TRUE))
#      install.packages("BiocManager")
#  BiocManager::install("ExperimentHub", version = "3.9")
#  
#  #or download the packages and install from source
#  library(devtools)
#  devtools::install("path_to_dir/adductomicsR")
#  devtools::install("path_to_dir/adductData")
#  

## ---- eval=FALSE--------------------------------------------------------------
#  # load the package
#  library(adductomicsR)
#  library(adductData)
#  library(ExperimentHub)

## ---- echo=FALSE--------------------------------------------------------------
suppressMessages(suppressWarnings(library(adductomicsR)))
suppressMessages(suppressWarnings(library(ExperimentHub)))


## ---- quiet=TRUE, error = TRUE------------------------------------------------
eh  = suppressMessages(suppressWarnings(ExperimentHub::ExperimentHub()))
temp = suppressMessages(suppressWarnings(
AnnotationHub::query(eh, 'adductData')))

## ---- quiet=TRUE, error = TRUE------------------------------------------------
suppressMessages(suppressWarnings(temp[['EH1957']])) #first mzXML file
file.rename(cache(temp["EH1957"]), file.path(hubCache(temp),
                                             'ORB35017.mzXML'))

temp[['EH1958']] #second mzXML file
file.rename(cache(temp["EH1958"]), file.path(hubCache(temp), 'ORB35022.mzXML'))

## ---- quiet=TRUE, eval=FALSE--------------------------------------------------
#  rtDevModelling(
#    MS2Dir = hubCache(temp),
#    nCores=4,
#    runOrder =paste0(system.file("extdata",
#                                 package ="adductomicsR"),'/runOrder.csv')
#    )

## ---- quiet=TRUE, eval=FALSE--------------------------------------------------
#  specSimPepId(
#    MS2Dir = hubCache(temp),
#    nCores=4,
#    rtDevModels =paste0(hubCache(temp),'/rtDevModels.RData')
#    )

## ---- quiet=TRUE, error=TRUE--------------------------------------------------

generateTargTable(
  allresultsFile=paste0(system.file("extdata",package =
  "adductomicsR"),'/allResults_ALVLIAFAQYLQQCPFEDHVK_example.csv'),
  csvDir=tempdir(check = FALSE)
  )

## ---- quiet=TRUE, eval=FALSE--------------------------------------------------
#  adductQuant(
#    nCores=2,
#    targTable=paste0(system.file("extdata",
#                                 package="adductomicsR"),
#                                 '/exampletargTable2.csv'),
#    intStdRtDrift=30,
#    rtDevModels= paste0(hubCache(temp),'/rtDevModels.RData'),
#    filePaths=list.files(hubCache(temp),pattern=".mzXML",
#                         all.files=FALSE,full.names=TRUE),
#    quantObject=NULL,
#    indivAdduct=NULL,
#    maxPpm=5,
#    minSimScore=0.8,
#    spikeScans=1,
#    minPeakHeight=100,
#    maxRtDrift=20,
#    maxRtWindow=240,
#    isoWindow=80,
#    hkPeptide='LVNEVTEFAK',
#    gaussAlpha=16
#    )
#  

## ---- quiet=TRUE, eval=FALSE, error=TRUE--------------------------------------
#  #load the adductquantif object
#  load(paste0(hubCache(temp),"/adductQuantResults.Rda"))
#  
#  #produce a peakTable from the Adductquantif object and save to a temporary
#  #directory
#  suppressMessages(suppressWarnings(outputPeakTable(object=
#      object, outputDir=tempdir(check = FALSE))))

## ---- quiet=TRUE,eval=FALSE, error=TRUE---------------------------------------
#  filterAdductTable(
#    paste0(tempdir(check = FALSE),"/adductQuantif_peakList_", Sys.Date(), ".csv")
#    )

## ---- quiet=TRUE, error=TRUE--------------------------------------------------
#session info
sessionInfo()