R/peakPantheR_loadAnnotationParamsCSV.R

Defines functions prepare_advanced_target_parameters prepare_basic_target_parameters peakPantheR_loadAnnotationParamsCSV

Documented in peakPantheR_loadAnnotationParamsCSV prepare_advanced_target_parameters prepare_basic_target_parameters

## Init a new peakPantheRAnnotation object after loading ROI, uROI and FIR
## parameters from CSV
#' @title Load fit parameters from CSV
#' 
#' @description Initialise a new \code{peakPantheRAnnotation} object after
#' loading ROI, uROI and FIR parameters from CSV. \code{spectraPaths},
#' \code{spectraMetadata} or \code{cpdMetadata} are not initialised and will
#' need to be filled before annotation. \code{useUROI} and \code{useFIR} are set
#' to \code{FALSE} and will need to be set accordingly. \code{uROIExist} is
#' established depending on the uROI columns present in the CSV and will be set
#' to \code{TRUE} only if no \code{NA} are present
#' 
#' @param CSVParamPath (str) Path to a CSV file of fit parameters (e.g. as
#' saved by \code{outputAnnotationDiagnostic})
#' @param verbose (bool) If TRUE message progress
#' 
#' @return (peakPantheRAnnotation) Object initialised with ROI, uROI and FIR
#' read from the CSV file
#' 
#' @export
#'
#' @examples
#' ## Input data
#' input_CSV <- data.frame(matrix(nrow=2,ncol=21,dimnames=list(c(),
#'     c('cpdID', 'cpdName',
#'     'X','ROI_rt', 'ROI_mz', 'ROI_rtMin', 'ROI_rtMax','ROI_mzMin','ROI_mzMax',
#'     'X','uROI_rtMin', 'uROI_rtMax', 'uROI_mzMin', 'uROI_mzMax', 'uROI_rt',
#'     'uROI_mz', 'X', 'FIR_rtMin', 'FIR_rtMax', 'FIR_mzMin', 'FIR_mzMax'))))
#' input_CSV[1,]  <- c('ID-1', 'Cpd 1', '|', 1.,  2.,  3.,  4.,  5.,  6.,  '|',
#'                     7.,  8.,  9.,  10., 11., 12., '|', 13., 14., 15., 16.)
#' input_CSV[2,]  <- c('ID-2', 'Cpd 2', '|', 17., 18., 19., 20., 21., 22., '|',
#'                     23., 24., 25., 26., 27., 28., '|', 29., 30., 31., 32.)
#' input_CSV[,-c(1,2,3,10,17)]  <- vapply(input_CSV[,-c(1,2,3,10,17)],
#'                                             as.numeric, FUN.VALUE=numeric(2))
#'
#' # temporary file location
#' savePath1      <- tempfile(pattern='file', tmpdir=tempdir(), fileext='.csv')
#' # save csv
#' utils::write.csv(input_CSV, file=savePath1, row.names=FALSE)
#'
#' # Load parameters from CSV
#' loadedAnnotation <- peakPantheR_loadAnnotationParamsCSV(savePath1,
#'                                                         verbose=TRUE)
#' # uROIExist set to TRUE
#' # New peakPantheRAnnotation object initialised for 2 compounds
#' # An object of class peakPantheRAnnotation
#' #  2 compounds in 0 samples.
#' #   updated ROI exist (uROI)
#' #   does not use updated ROI (uROI)
#' #   does not use fallback integration regions (FIR)
#' #   is not annotated
peakPantheR_loadAnnotationParamsCSV <- function(CSVParamPath, verbose = TRUE) {
    # Check file exist
    if (!file.exists(CSVParamPath)) {
        stop('specified "CSVParamPath" does not exist')
    }

    # Read file
    tmp_csv   <- read.csv(CSVParamPath, header=TRUE, sep=",", quote="\"",
                            stringsAsFactors=FALSE)

    # Process input (either simple or advanced description)
    if ("rtMin" %in% colnames(tmp_csv)) {
        params  <- prepare_basic_target_parameters(tmp_csv)
    } else {
        params  <- prepare_advanced_target_parameters(tmp_csv, verbose=verbose)
    }

    # Initialise new object
    tmp_annotation <- peakPantheRAnnotation(
                                        targetFeatTable=params$targetFeatTable,
                                        uROI=params$uROI,
                                        FIR=params$FIR,
                                        uROIExist=params$uROIExist)
    if (verbose) { message('New peakPantheRAnnotation object initialised for ',
                            nbCompounds(tmp_annotation), ' compounds')
    }
    return(tmp_annotation)
}

#' Process target region parameters (simple format) for object initialisation
#'
#' Process the simple target region parameters (\code{cpdID, cpdName, mzMin,
#' mzMax, mz, rtMin, rtMax, rt}) and return input variables for
#' \code{peakPantheRAnnotation()}
#'
#' @param paramTable (data.frame) Target region parameters
#'
#' @return (list) List of \code{targetFeatTable, uROI, FIR, uROIExist}
prepare_basic_target_parameters <- function(paramTable){

    # Check columns
    expected_col <- c("cpdID", "cpdName", "rtMin", "rt", "rtMax", "mzMin",
                        "mz", "mzMax")
    if (!(all(expected_col %in% colnames(paramTable)))) {
        stop('Columns in "CSVParamPath" must be: "cpdID", "cpdName", "rtMin", ',
            '"rt", "rtMax", "mzMin", "mz", "mzMax"')
    }

    # Prepare ROI, default uROI and FIR
    # ensure order
    tmp_targetFeatTable <- paramTable[, c("cpdID", "cpdName", "rtMin", "rt",
                                            "rtMax", "mzMin", "mz", "mzMax")]
    tmp_targetFeatTable[,c(3:8)] <- vapply(tmp_targetFeatTable[,c(3:8)],
                    as.numeric, FUN.VALUE=numeric(dim(tmp_targetFeatTable)[1]))
    # default values (empty)
    tmp_uROI <- data.frame(rtMin=numeric(), rt=numeric(), rtMax=numeric(),
                            mzMin=numeric(), mz=numeric(), mzMax=numeric(),
                            stringsAsFactors=FALSE)
    tmp_FIR <- data.frame(rtMin=numeric(), rtMax=numeric(), mzMin=numeric(),
                            mzMax=numeric(), stringsAsFactors=FALSE)
    tmp_uROIExist <- FALSE

    # check loaded data
    # ROI
    if ( !(all(tmp_targetFeatTable$rtMin <= tmp_targetFeatTable$rtMax) &
            all(tmp_targetFeatTable$mzMin <= tmp_targetFeatTable$mzMax)) ) {
        stop('Check ROI values: "rtMin" < "rtMax" and "mzMin" < "mzMax"')
    }

    return(list(targetFeatTable=tmp_targetFeatTable, uROI=tmp_uROI, FIR=tmp_FIR,
                uROIExist=tmp_uROIExist))
}


#' Process target region parameters (with uROI, FIR) for object initialisation
#'
#' Process target region parameters with uROI and FIR (\code{cpdID, cpdName,
#' ROI_rt, ROI_mz, ROI_rtMin, ROI_rtMax, ROI_mzMin, ROI_mzMax, uROI_rtMin,
#' uROI_rtMax, uROI_mzMin, uROI_mzMax, uROI_rt, uROI_mz, FIR_rtMin, FIR_rtMax,
#' FIR_mzMin, FIR_mzMax}) and return input variables for
#' \code{peakPantheRAnnotation()}
#'
#' @param paramTable (data.frame) Target region parameters
#' @param verbose (bool) If TRUE message progress
#'
#' @return (list) List of \code{targetFeatTable, uROI, FIR, uROIExist}
prepare_advanced_target_parameters <- function(paramTable, verbose) {
    # Check columns
    expected_col <- c("cpdID", "cpdName", "ROI_rt", "ROI_mz", "ROI_rtMin",
                        "ROI_rtMax", "ROI_mzMin", "ROI_mzMax", "uROI_rtMin",
                        "uROI_rtMax", "uROI_mzMin", "uROI_mzMax", "uROI_rt",
                        "uROI_mz", "FIR_rtMin", "FIR_rtMax", "FIR_mzMin",
                        "FIR_mzMax")
    if (!(all(expected_col %in% colnames(paramTable)))) {
        stop('Columns in "CSVParamPath" must be: "cpdID", "cpdName", "ROI_rt",',
            ' "ROI_mz", "ROI_rtMin", "ROI_rtMax", "ROI_mzMin", "ROI_mzMax", ',
            '"uROI_rtMin", "uROI_rtMax", "uROI_mzMin", "uROI_mzMax", "uROI_rt"',
            ', "uROI_mz", "FIR_rtMin", "FIR_rtMax", "FIR_mzMin", "FIR_mzMax"') }

    # Prepare ROI, uROI and FIR
    tmp_targetFeatTable <- paramTable[,c("cpdID", "cpdName", "ROI_rtMin",
                                        "ROI_rt", "ROI_rtMax", "ROI_mzMin",
                                        "ROI_mz", "ROI_mzMax")]
    colnames(tmp_targetFeatTable) <- c("cpdID", "cpdName", "rtMin", "rt",
                                        "rtMax", "mzMin", "mz", "mzMax")
    tmp_targetFeatTable[,c(3:8)] <- vapply(tmp_targetFeatTable[,c(3:8)],
                    as.numeric, FUN.VALUE=numeric(dim(tmp_targetFeatTable)[1]))
    tmp_uROI <- paramTable[,c("uROI_rtMin", "uROI_rt", "uROI_rtMax",
                                "uROI_mzMin", "uROI_mz", "uROI_mzMax")]
    colnames(tmp_uROI) <- c("rtMin", "rt", "rtMax", "mzMin", "mz", "mzMax")
    tmp_uROI[,c(1,2:6)] <- vapply(tmp_uROI[,c(1,2:6)],
                    as.numeric, FUN.VALUE=numeric(dim(tmp_targetFeatTable)[1]))
    tmp_FIR <- paramTable[,c("FIR_rtMin", "FIR_rtMax", "FIR_mzMin",
                            "FIR_mzMax")]
    colnames(tmp_FIR) <- c("rtMin", "rtMax", "mzMin", "mzMax")
    tmp_FIR[,c(1,2:4)] <- vapply(tmp_FIR[,c(1,2:4)],
                    as.numeric, FUN.VALUE=numeric(dim(tmp_targetFeatTable)[1]))
    # establish if uROIExist
    tmp_uROIExist <- !any(is.na(tmp_uROI[,c("rtMin", "rtMax", "mzMin",
                                            "mzMax")]))
    if (tmp_uROIExist) { if (verbose) { message('uROIExist set to TRUE') }
    } else { if (verbose) { message('NA in uROI, uROIExist is set to FALSE') }}

    # check loaded data
    # ROI
    if ( !(all(tmp_targetFeatTable$rtMin <= tmp_targetFeatTable$rtMax) &
            all(tmp_targetFeatTable$mzMin <= tmp_targetFeatTable$mzMax)) ) {
        stop('Check ROI values: "rtMin" < "rtMax" and "mzMin" < "mzMax"') }
    # uROI
    if (tmp_uROIExist) {
        if ( !(all(tmp_uROI$rtMin <= tmp_uROI$rtMax) &
                all(tmp_uROI$mzMin <= tmp_uROI$mzMax)) ) {
            stop('Check uROI values: "rtMin" < "rtMax" and "mzMin" < "mzMax"')}}
    return(list(targetFeatTable=tmp_targetFeatTable, uROI=tmp_uROI, FIR=tmp_FIR,
                uROIExist=tmp_uROIExist))
}

Try the peakPantheR package in your browser

Any scripts or data that you put into this service are public.

peakPantheR documentation built on Nov. 8, 2020, 6:38 p.m.