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DESCRIPTION

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Package: MSnbase
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Title: Base Functions and Classes for Mass Spectrometry and Proteomics
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Version: 2.37.1
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Version: 2.37.2
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Description: MSnbase provides infrastructure for manipulation,
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processing and visualisation of mass spectrometry and
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proteomics data, ranging from raw to quantitative and

NEWS.md

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# MSnbase 2.37
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## 2.37.1
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- Fixing tests
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## 2.37.1
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- Remove rols dependency.
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- Remove pryr dependency.

tests/testthat/test_writeMSData.R

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test_that("writeMSData works", {
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mzML_xsd_idx <- XML::xmlTreeParse(system.file("extdata", "mzML1.1.2_idx.xsd",
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package = "mzR"),
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isSchema = TRUE, useInternal = TRUE)
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isSchema = TRUE, useInternalNodes = TRUE)
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## using the onDisk data.
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odf <- tmt_erwinia_on_disk
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## 1) Filter MS level 1, write, read and compare with tmt_erwinia_in_mem_ms1
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odf_out <- filterMsLevel(odf, msLevel = 1)
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odf_out <- filterMsLevel(odf, msLevel. = 1)
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out_file <- paste0(tempfile(), ".mzML")
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MSnbase:::.writeSingleMSData(odf_out, file = out_file,
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outformat = "mzml", copy = TRUE)
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expect_equal(fd_in$filterString, fd_out$filterString)
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## 2) MS level 2, mzXML
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out_file <- paste0(tempfile(), ".mzXML")
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odf_out <- filterMsLevel(odf, msLevel = 2)
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odf_out <- filterMsLevel(odf, msLevel. = 2)
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expect_warning(
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MSnbase:::.writeSingleMSData(odf_out, file = out_file,
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outformat = "mzxml", copy = TRUE)
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test_that(".guessSoftwareProcessing works", {
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## filterMsLevel: Filter: select MS level(s)
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odf_proc <- filterMsLevel(tmt_erwinia_on_disk, msLevel = 1)
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odf_proc <- filterMsLevel(tmt_erwinia_on_disk, msLevel. = 1)
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res <- .guessSoftwareProcessing(odf_proc)
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expect_equal(res[[1]][1], "MSnbase")
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expect_equal(res[[1]][2], paste0(packageVersion("MSnbase"), collapse = "."))
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odf_in <- readMSData(out_file, mode = "onDisk")
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expect_equal(unname(rtime(odf_in)), unname(rtime(microtofq_in_mem_ms1)))
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expect_equal(spectra(odf_in), spectra(microtofq_in_mem_ms1))
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##
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## Write MS1 and MS2
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out_file <- paste0(tempfile(), ".mzML")
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out_data <- tmt_erwinia_on_disk
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as.numeric(factor(fData(in_data)$precursorScanNum))
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expect_equal(fData(out_data)[, check_cols], fData(in_data)[, check_cols])
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expect_equal(fData(out_data)$filterString, fData(in_data)$filterString)
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##
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## With copy = TRUE
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out_file <- paste0(tempfile(), ".mzML")
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out_data <- tmt_erwinia_on_disk
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in_file <- system.file(package = "msdata",
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"proteomics/MS3TMT10_01022016_32917-33481.mzML.gz")
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data_out <- readMSData(in_file, msLevel = 3, mode = "inMem")
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data_out <- readMSData(in_file, msLevel. = 3, mode = "inMem")
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out_file <- paste0(tempfile(), ".mzML")
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writeMSData(data_out, file = out_file, outformat = "mzml", copy = TRUE)
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data_in <- readMSData(out_file, mode = "inMem", msLevel = 3)
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data_in <- readMSData(out_file, mode = "inMem", msLevel. = 3)
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expect_equal(rtime(data_in), rtime(data_out))
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expect_equal(mz(data_in), mz(data_out))
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expect_equal(intensity(data_in), intensity(data_out))
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## in mem
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## NOTE: reading a CDF file inMem is much slower than converting an
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## OnDiskMSnExp into a MSnExp.
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## data_out <- readMSData(in_file, mode = "inMem", msLevel = 1)
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## data_out <- readMSData(in_file, mode = "inMem", msLevel. = 1)
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data_out <- as(data_out, "MSnExp")
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out_file <- paste0(tempfile(), ".mzML")
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writeMSData(data_out, file = out_file, outformat = "mzml", copy = FALSE)
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## Reading the data as onDisk in, since we just compare the data anyway.
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data_in <- readMSData(out_file, mode = "onDisk", msLevel = 1)
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data_in <- readMSData(out_file, mode = "onDisk", msLevel. = 1)
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expect_equal(rtime(data_out), rtime(data_in))
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expect_equal(mz(data_out), mz(data_in))
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expect_equal(intensity(data_out), intensity(data_in))

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