inst/doc/data-generation.R

In topdownr: Investigation of Fragmentation Conditions in Top-Down Proteomics

## ----environment, echo=FALSE, message=FALSE, warning=FALSE--------------------
library("topdownr")
library("BiocStyle")

## ----citation, echo=FALSE, results="asis"-------------------------------------
ct <- format(citation("topdownr"), "textVersion")
cat(gsub("DOI: *(.*)$", "DOI: [\\1](https://doi.org/\\1)", ct), "\n")

## ----writeMethodXml, eval=FALSE-----------------------------------------------
#  library("topdownr")
#  
#  ## Create MS1 settings
#  ms1 <- expandMs1Conditions(
#      FirstMass=400,
#      LastMass=1200,
#      Microscans=as.integer(10)
#  )
#  
#  ## Set TargetMass
#  targetMz <- cbind(mz=c(560.6, 700.5, 933.7), z=rep(1, 3))
#  
#  ## Set common settings
#  common <- list(
#      OrbitrapResolution="R120K",
#      IsolationWindow=1,
#      MaxITTimeInMS=200,
#      Microscans=as.integer(40),
#      AgcTarget=c(1e5, 5e5, 1e6)
#  )
#  
#  ## Create settings for different fragmentation conditions
#  cid <- expandTms2Conditions(
#      MassList=targetMz,
#      common,
#      ActivationType="CID",
#      CIDCollisionEnergy=seq(7, 35, 7)
#  )
#  hcd <- expandTms2Conditions(
#      MassList=targetMz,
#      common,
#      ActivationType="HCD",
#      HCDCollisionEnergy=seq(7, 35, 7)
#  )
#  etd <- expandTms2Conditions(
#      MassList=targetMz,
#      common,
#      ActivationType="ETD",
#      ETDReactionTime=as.double(1:2)
#  )
#  etcid <- expandTms2Conditions(
#      MassList=targetMz,
#      common,
#      ActivationType="ETD",
#      ETDReactionTime=as.double(1:2),
#      ETDSupplementalActivation="ETciD",
#      ETDSupplementalActivationEnergy=as.double(1:2)
#  )
#  uvpd <- expandTms2Conditions(
#      MassList=targetMz,
#      common,
#      ActivationType="UVPD"
#  )
#  
#  ## Create experiments with all combinations of the above settings
#  ## for fragment optimisation
#  exps <- createExperimentsFragmentOptimisation(
#      ms1=ms1, cid, hcd, etd, etcid, uvpd,
#      groupBy=c("AgcTarget", "replication"), nMs2perMs1=10, scanDuration=0.5,
#      replications=2, randomise=TRUE
#  )
#  
#  ## Write experiments to xml files
#  writeMethodXmls(exps=exps)
#  
#  ## Run XMLMethodChanger
#  runXmlMethodChanger(
#      modificationXml=list.files(pattern="^method.*\\.xml$"),
#      templateMeth="TMS2IndependentTemplateForTD.meth",
#      executable="path\\to\\XmlMethodChanger.exe"
#  )

## ----ScanHeadsman, eval=FALSE-------------------------------------------------
#  runScanHeadsman(
#      path="path\\to\\raw-files",
#      executable="path\\to\\ScanHeadsman.exe"
#  )

## ----sessioninfo--------------------------------------------------------------
sessionInfo()