createExperimentsFragmentOptimisation {topdownr} | R Documentation

## Create fragment optimisation experiment

### Description

This function is used to create a tree-like `list` of all combinations of a user-given set of MS1 and TMS2 settings for an fragment optimisation experiment. The list could be written to an Orbitrap Fusion Lumos method xml file using `writeMethodXmls()`.

### Usage

    createExperimentsFragmentOptimisation(
      ms1,
      ...,
      groupBy = c("AgcTarget", "replication"),
      nMs2perMs1 = 10,
      scanDuration = 0,
      replications = 2,
      randomise = TRUE
    )

### Arguments

`ms1` | `data.frame`, MS1 settings.
`...` | further named arguments with `data.frame`s containing the TMS2 settings.
`groupBy` | `character`, group experiments by columns in the TMS2 `data.frame`s. The columns have to be present in all `data.frame`s. Each group will be written to its own XML file.
`nMs2perMs1` | `integer`, how many TMS2 scans should be run after a MS1 scan?
`scanDuration` | `double`, if greater than zero (e.g. `scanDuration=0.5`) the Start/EndTimeMin are overwritten with a duration of `scanDuration`. If `scanDuration` is zero (default) Start/EndTimeMin are not overwritten.
`replications` | `integer`, number of replications.
`randomise` | `logical`, should the TMS2 scan settings randomised?

### Value

`list`, able to be written via `xml2::as_xml_document()`

### See Also

`writeMethodXmls()`, `expandMs1Conditions()`, `expandTms2Conditions()`

### Examples

    ## build experiments within R
    ms1 <- expandMs1Conditions(
        FirstMass=400,
        LastMass=1200,
        Microscans=as.integer(10)
    )

    targetMz <- cbind(mz=c(560.6, 700.5, 933.7), z=rep(1, 3))
    common <- list(
        OrbitrapResolution="R120K",
        IsolationWindow=1,
        MaxITTimeInMS=200,
        Microscans=as.integer(40),
        AgcTarget=c(1e5, 5e5, 1e6)
    )

    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"
    )

    exps <- createExperimentsFragmentOptimisation(
        ms1=ms1, cid, hcd, etd, etcid, uvpd,
        groupBy=c("AgcTarget", "replication"), nMs2perMs1=10, scanDuration=0.5,
        replications=2, randomise=TRUE
    )

    ## use different settings for CID
    cid560 <- expandTms2Conditions(
        MassList=cbind(560.6, 1),
        common,
        ActivationType="CID",
        CIDCollisionEnergy=seq(7, 21, 7)
    )
    cid700 <- expandTms2Conditions(
        MassList=cbind(700.5, 1),
        common,
        ActivationType="CID",
        CIDCollisionEnergy=seq(21, 35, 7)
    )

    exps <- createExperimentsFragmentOptimisation(
        ms1=ms1, cid560, cid700,
        groupBy=c("AgcTarget", "replication"), nMs2perMs1=10, scanDuration=0.5,
        replications=2, randomise=TRUE
    )

    ## use a CSV (or excel) file as input
    myCsvContent <- "
    ActivationType, ETDReactionTime, UVPDActivationTime
    UVPD,,1000
    ETD,1000,
    "
    myCsvSettings <- read.csv(text=myCsvContent, stringsAsFactors=FALSE)
    myCsvSettings
    #   ActivationType ETDReactionTime UVPDActivationTime
    # 1           UVPD              NA               1000
    # 2            ETD            1000                 NA

    exps <- createExperimentsFragmentOptimisation(
        ms1 = data.frame(FirstMass=500, LastMass=1000),
        ## TMS2
        myCsvSettings,
        ## other arguments
        groupBy="ActivationType"
    )

[Package topdownr version 1.12.0 Index]