Mercurial > repos > lecorguille > xcms_export_samplemetadata
view lib-xcms3.x.x.r @ 2:942ffa3c38b8 draft
planemo upload for repository https://github.com/workflow4metabolomics/xcms commit ba2a5c2e962a95155c344dc1864a9c76eb565e9c
author | lecorguille |
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date | Tue, 09 Oct 2018 15:50:03 -0400 |
parents | e3c06320f884 |
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#@TODO: remove this function as soon as we can use xcms 3.x.x from Bioconductor 3.7 # https://github.com/sneumann/xcms/issues/250 groupnamesW4M <- function(xdata, mzdec = 0, rtdec = 0) { mzfmt <- paste("%.", mzdec, "f", sep = "") rtfmt <- paste("%.", rtdec, "f", sep = "") gnames <- paste("M", sprintf(mzfmt, featureDefinitions(xdata)[,"mzmed"]), "T", sprintf(rtfmt, featureDefinitions(xdata)[,"rtmed"]), sep = "") if (any(dup <- duplicated(gnames))) for (dupname in unique(gnames[dup])) { dupidx <- which(gnames == dupname) gnames[dupidx] <- paste(gnames[dupidx], seq(along = dupidx), sep = "_") } return (gnames) } #@TODO: remove this function as soon as we can use xcms 3.x.x from Bioconductor 3.7 # https://github.com/sneumann/xcms/issues/247 .concatenate_XCMSnExp <- function(...) { x <- list(...) if (length(x) == 0) return(NULL) if (length(x) == 1) return(x[[1]]) ## Check that all are XCMSnExp objects. if (!all(unlist(lapply(x, function(z) is(z, "XCMSnExp"))))) stop("All passed objects should be 'XCMSnExp' objects") new_x <- as(.concatenate_OnDiskMSnExp(...), "XCMSnExp") ## If any of the XCMSnExp has alignment results or detected features drop ## them! x <- lapply(x, function(z) { if (hasAdjustedRtime(z)) { z <- dropAdjustedRtime(z) warning("Adjusted retention times found, had to drop them.") } if (hasFeatures(z)) { z <- dropFeatureDefinitions(z) warning("Feature definitions found, had to drop them.") } z }) ## Combine peaks fls <- lapply(x, fileNames) startidx <- cumsum(lengths(fls)) pks <- lapply(x, chromPeaks) procH <- lapply(x, processHistory) for (i in 2:length(fls)) { pks[[i]][, "sample"] <- pks[[i]][, "sample"] + startidx[i - 1] procH[[i]] <- lapply(procH[[i]], function(z) { z@fileIndex <- as.integer(z@fileIndex + startidx[i - 1]) z }) } pks <- do.call(rbind, pks) new_x@.processHistory <- unlist(procH) chromPeaks(new_x) <- pks if (validObject(new_x)) new_x } #@TODO: remove this function as soon as we can use xcms 3.x.x from Bioconductor 3.7 # https://github.com/sneumann/xcms/issues/247 .concatenate_OnDiskMSnExp <- function(...) { x <- list(...) if (length(x) == 0) return(NULL) if (length(x) == 1) return(x[[1]]) ## Check that all are XCMSnExp objects. if (!all(unlist(lapply(x, function(z) is(z, "OnDiskMSnExp"))))) stop("All passed objects should be 'OnDiskMSnExp' objects") ## Check processingQueue procQ <- lapply(x, function(z) z@spectraProcessingQueue) new_procQ <- procQ[[1]] is_ok <- unlist(lapply(procQ, function(z) !is.character(all.equal(new_procQ, z)) )) if (any(!is_ok)) { warning("Processing queues from the submitted objects differ! ", "Dropping the processing queue.") new_procQ <- list() } ## processingData fls <- lapply(x, function(z) z@processingData@files) startidx <- cumsum(lengths(fls)) ## featureData featd <- lapply(x, fData) ## Have to update the file index and the spectrum names. for (i in 2:length(featd)) { featd[[i]]$fileIdx <- featd[[i]]$fileIdx + startidx[i - 1] rownames(featd[[i]]) <- MSnbase:::formatFileSpectrumNames( fileIds = featd[[i]]$fileIdx, spectrumIds = featd[[i]]$spIdx, nSpectra = nrow(featd[[i]]), nFiles = length(unlist(fls)) ) } featd <- do.call(rbind, featd) featd$spectrum <- 1:nrow(featd) ## experimentData expdata <- lapply(x, function(z) { ed <- z@experimentData data.frame(instrumentManufacturer = ed@instrumentManufacturer, instrumentModel = ed@instrumentModel, ionSource = ed@ionSource, analyser = ed@analyser, detectorType = ed@detectorType, stringsAsFactors = FALSE) }) expdata <- do.call(rbind, expdata) expdata <- new("MIAPE", instrumentManufacturer = expdata$instrumentManufacturer, instrumentModel = expdata$instrumentModel, ionSource = expdata$ionSource, analyser = expdata$analyser, detectorType = expdata$detectorType) ## protocolData protodata <- lapply(x, function(z) z@protocolData) if (any(unlist(lapply(protodata, nrow)) > 0)) warning("Found non-empty protocol data, but merging protocol data is", " currently not supported. Skipped.") ## phenoData pdata <- do.call(rbind, lapply(x, pData)) res <- new( "OnDiskMSnExp", phenoData = new("NAnnotatedDataFrame", data = pdata), featureData = new("AnnotatedDataFrame", featd), processingData = new("MSnProcess", processing = paste0("Concatenated [", date(), "]"), files = unlist(fls), smoothed = NA), experimentData = expdata, spectraProcessingQueue = new_procQ) if (validObject(res)) res } #@TODO: remove this function as soon as we can use xcms 3.x.x from Bioconductor 3.7 # https://github.com/sneumann/xcms/issues/247 c.XCMSnExp <- function(...) { .concatenate_XCMSnExp(...) } #@TODO: remove this function as soon as we can use xcms 3.x.x from Bioconductor 3.7 # https://github.com/sneumann/xcms/issues/247 c.MSnbase <- function(...) { .concatenate_OnDiskMSnExp(...) }