Steffen Neumann
| Snapshot Date: 2021-10-14 04:50:12 -0400 (Thu, 14 Oct 2021) |
| git_url: https://git.bioconductor.org/packages/xcms |
| git_branch: RELEASE_3_13 |
| git_last_commit: 71f6b4f |
| git_last_commit_date: 2021-07-23 04:33:46 -0400 (Fri, 23 Jul 2021) |
| Back to Multiple platform build/check report for BioC 3.13 |
|
This page was generated on 2021-10-15 15:05:56 -0400 (Fri, 15 Oct 2021).
|
To the developers/maintainers of the xcms package: - Please allow up to 24 hours (and sometimes 48 hours) for your latest push to git@git.bioconductor.org:packages/xcms.git to reflect on this report. See How and When does the builder pull? When will my changes propagate? here for more information. - Make sure to use the following settings in order to reproduce any error or warning you see on this page. |
| Package 2027/2041 | Hostname | OS / Arch | INSTALL | BUILD | CHECK | BUILD BIN | ||||||||
| xcms 3.14.1 (landing page) Steffen Neumann
| nebbiolo1 | Linux (Ubuntu 20.04.2 LTS) / x86_64 | OK | OK | OK | | ||||||||
| tokay2 | Windows Server 2012 R2 Standard / x64 | OK | OK | OK | OK | | ||||||||
| machv2 | macOS 10.14.6 Mojave / x86_64 | OK | OK | OK | OK | | ||||||||
| Package: xcms |
| Version: 3.14.1 |
| Command: /home/biocbuild/bbs-3.13-bioc/R/bin/R CMD check --install=check:xcms.install-out.txt --library=/home/biocbuild/bbs-3.13-bioc/R/library --no-vignettes --timings xcms_3.14.1.tar.gz |
| StartedAt: 2021-10-14 12:03:15 -0400 (Thu, 14 Oct 2021) |
| EndedAt: 2021-10-14 12:12:40 -0400 (Thu, 14 Oct 2021) |
| EllapsedTime: 564.4 seconds |
| RetCode: 0 |
| Status: OK |
| CheckDir: xcms.Rcheck |
| Warnings: 0 |
############################################################################## ############################################################################## ### ### Running command: ### ### /home/biocbuild/bbs-3.13-bioc/R/bin/R CMD check --install=check:xcms.install-out.txt --library=/home/biocbuild/bbs-3.13-bioc/R/library --no-vignettes --timings xcms_3.14.1.tar.gz ### ############################################################################## ############################################################################## * using log directory ‘/home/biocbuild/bbs-3.13-bioc/meat/xcms.Rcheck’ * using R version 4.1.1 (2021-08-10) * using platform: x86_64-pc-linux-gnu (64-bit) * using session charset: UTF-8 * using option ‘--no-vignettes’ * checking for file ‘xcms/DESCRIPTION’ ... OK * this is package ‘xcms’ version ‘3.14.1’ * checking package namespace information ... OK * checking package dependencies ... OK * checking if this is a source package ... OK * checking if there is a namespace ... OK * checking for hidden files and directories ... NOTE Found the following hidden files and directories: .BBSoptions These were most likely included in error. See section ‘Package structure’ in the ‘Writing R Extensions’ manual. * checking for portable file names ... OK * checking for sufficient/correct file permissions ... OK * checking whether package ‘xcms’ can be installed ... OK * checking installed package size ... OK * checking package directory ... OK * checking ‘build’ directory ... OK * checking DESCRIPTION meta-information ... NOTE License components with restrictions not permitted: GPL (>= 2) + file LICENSE * checking top-level files ... OK * checking for left-over files ... OK * checking index information ... OK * checking package subdirectories ... OK * checking R files for non-ASCII characters ... OK * checking R files for syntax errors ... OK * checking whether the package can be loaded ... OK * checking whether the package can be loaded with stated dependencies ... OK * checking whether the package can be unloaded cleanly ... OK * checking whether the namespace can be loaded with stated dependencies ... OK * checking whether the namespace can be unloaded cleanly ... OK * checking dependencies in R code ... NOTE Unexported objects imported by ':::' calls: ‘MALDIquant:::.localMaxima’ ‘MSnbase:::.MSnExpReqFvarLabels’ ‘MSnbase:::.plotXIC’ ‘MSnbase:::.vertical_sub_layout’ ‘MSnbase:::formatFileSpectrumNames’ See the note in ?`:::` about the use of this operator. There are ::: calls to the package's namespace in its code. A package almost never needs to use ::: for its own objects: ‘.copy_env’ ‘.getChromPeakData’ ‘.get_closest_index’ ‘.spectra_for_peaks’ ‘.split_by_file2’ ‘.validChromPeaksMatrix’ ‘MSW.cwt’ ‘MSW.getLocalMaximumCWT’ ‘MSW.getRidge’ ‘descendMin’ ‘descendMinTol’ ‘estimateChromNoise’ ‘getLocalNoiseEstimate’ ‘na.flatfill’ ‘patternVsRowScore’ * checking S3 generic/method consistency ... OK * checking replacement functions ... OK * checking foreign function calls ... OK * checking R code for possible problems ... NOTE .spectra_for_peaks: no visible global function definition for ‘featureData’ .spectra_for_peaks: no visible global function definition for ‘featureData<-’ .xcmsFragments.plotTree: no visible global function definition for ‘edgemode<-’ .xcmsFragments.plotTree: no visible global function definition for ‘addEdge’ buildAnalysisSummary: no visible global function definition for ‘newXMLNode’ buildAssayList : <anonymous>: no visible global function definition for ‘newXMLNode’ buildAssayList: no visible global function definition for ‘newXMLNode’ buildAuditCollection: no visible global function definition for ‘newXMLNode’ buildCVlist: no visible global function definition for ‘newXMLNode’ buildCVlist: no visible global function definition for ‘addChildren’ buildCvParams : <anonymous>: no visible global function definition for ‘newXMLNode’ buildDataProcessingList: no visible global function definition for ‘newXMLNode’ buildFeatureList : <anonymous>: no visible global function definition for ‘newXMLNode’ buildInputFiles : <anonymous>: no visible global function definition for ‘newXMLNode’ buildInputFiles: no visible global function definition for ‘newXMLNode’ buildMzq: no visible global function definition for ‘xmlTree’ buildSmallMoleculeList : <anonymous>: no visible global function definition for ‘newXMLNode’ buildSmallMoleculeList: no visible global function definition for ‘newXMLNode’ buildSoftwareList: no visible global function definition for ‘newXMLNode’ buildStudyVariableList : <anonymous>: no visible global function definition for ‘newXMLNode’ buildStudyVariableList : <anonymous> : <anonymous>: no visible global function definition for ‘newXMLNode’ buildStudyVariableList: no visible global function definition for ‘newXMLNode’ chromPeakSpectra: no visible global function definition for ‘List’ featureSpectra: no visible global function definition for ‘List’ plotQC: no visible global function definition for ‘sampleNames’ running: multiple local function definitions for ‘funct’ with different formal arguments verify.mzQuantML: no visible global function definition for ‘xmlTreeParse’ verify.mzQuantML: no visible global function definition for ‘xmlInternalTreeParse’ verify.mzQuantML: no visible global function definition for ‘xmlSchemaValidate’ xcmsClusterApply: no visible global function definition for ‘checkCluster’ xcmsClusterApply : submit: no visible global function definition for ‘sendCall’ xcmsClusterApply: no visible global function definition for ‘recvOneResult’ xcmsClusterApply: no visible global function definition for ‘checkForRemoteErrors’ xcmsPapply: no visible global function definition for ‘mpi.comm.size’ xcmsPapply: no visible global function definition for ‘mpi.spawn.Rslaves’ xcmsPapply: no visible global function definition for ‘mpi.comm.rank’ xcmsPapply : papply_int_slavefunction: no visible global function definition for ‘mpi.send.Robj’ xcmsPapply : papply_int_slavefunction: no visible global function definition for ‘mpi.recv.Robj’ xcmsPapply : papply_int_slavefunction: no visible global function definition for ‘mpi.any.source’ xcmsPapply : papply_int_slavefunction: no visible global function definition for ‘mpi.any.tag’ xcmsPapply : papply_int_slavefunction: no visible global function definition for ‘mpi.get.sourcetag’ xcmsPapply: no visible global function definition for ‘mpi.bcast.Robj2slave’ xcmsPapply: no visible global function definition for ‘mpi.bcast.cmd’ xcmsPapply: no visible global function definition for ‘mpi.recv.Robj’ xcmsPapply: no visible global function definition for ‘mpi.any.source’ xcmsPapply: no visible global function definition for ‘mpi.any.tag’ xcmsPapply: no visible global function definition for ‘mpi.get.sourcetag’ xcmsPapply: no visible global function definition for ‘mpi.send.Robj’ xcmsParallelSetup: no visible global function definition for ‘mpi.spawn.Rslaves’ xcmsParallelSetup: no visible global function definition for ‘mpi.comm.size’ xcmsParallelSetup: no visible global function definition for ‘mpi.comm.rank’ xcmsParallelSetup: no visible global function definition for ‘makeCluster’ [,XChromatograms-ANY-ANY-ANY: no visible global function definition for ‘pData<-’ plotSurf,xcmsRaw: no visible global function definition for ‘rgl.clear’ plotSurf,xcmsRaw: no visible global function definition for ‘rgl.surface’ plotSurf,xcmsRaw: no visible global function definition for ‘rgl.points’ plotSurf,xcmsRaw: no visible global function definition for ‘rgl.bbox’ plotTree,xcmsFragments: no visible global function definition for ‘edgemode<-’ plotTree,xcmsFragments: no visible global function definition for ‘addEdge’ refineChromPeaks,XCMSnExp-FilterIntensityParam: no visible binding for global variable ‘value’ write.cdf,xcmsRaw: no visible global function definition for ‘ncdim_def’ write.cdf,xcmsRaw: no visible global function definition for ‘ncvar_def’ write.cdf,xcmsRaw: no visible global function definition for ‘nc_create’ write.cdf,xcmsRaw: no visible global function definition for ‘ncvar_put’ write.cdf,xcmsRaw: no visible global function definition for ‘ncatt_put’ write.cdf,xcmsRaw: no visible global function definition for ‘nc_close’ write.mzQuantML,xcmsSet: no visible global function definition for ‘saveXML’ write.mzdata,xcmsRaw: no visible global function definition for ‘base64encode’ Undefined global functions or variables: List addChildren addEdge base64encode checkCluster checkForRemoteErrors edgemode<- featureData featureData<- makeCluster mpi.any.source mpi.any.tag mpi.bcast.Robj2slave mpi.bcast.cmd mpi.comm.rank mpi.comm.size mpi.get.sourcetag mpi.recv.Robj mpi.send.Robj mpi.spawn.Rslaves nc_close nc_create ncatt_put ncdim_def ncvar_def ncvar_put newXMLNode pData<- recvOneResult rgl.bbox rgl.clear rgl.points rgl.surface sampleNames saveXML sendCall value xmlInternalTreeParse xmlSchemaValidate xmlTree xmlTreeParse * checking Rd files ... OK * checking Rd metadata ... OK * checking Rd cross-references ... OK * checking for missing documentation entries ... OK * checking for code/documentation mismatches ... OK * checking Rd \usage sections ... OK * checking Rd contents ... OK * checking for unstated dependencies in examples ... OK * checking contents of ‘data’ directory ... OK * checking data for non-ASCII characters ... OK * checking data for ASCII and uncompressed saves ... OK * checking line endings in C/C++/Fortran sources/headers ... OK * checking line endings in Makefiles ... OK * checking compilation flags in Makevars ... OK * checking for GNU extensions in Makefiles ... OK * checking for portable use of $(BLAS_LIBS) and $(LAPACK_LIBS) ... OK * checking use of PKG_*FLAGS in Makefiles ... OK * checking compiled code ... NOTE Note: information on .o files is not available * checking files in ‘vignettes’ ... OK * checking examples ... OK * checking for unstated dependencies in ‘tests’ ... OK * checking tests ... Running ‘testthat.R’ OK * checking for unstated dependencies in vignettes ... OK * checking package vignettes in ‘inst/doc’ ... OK * checking running R code from vignettes ... SKIPPED * checking re-building of vignette outputs ... SKIPPED * checking PDF version of manual ... OK * DONE Status: 5 NOTEs See ‘/home/biocbuild/bbs-3.13-bioc/meat/xcms.Rcheck/00check.log’ for details.
xcms.Rcheck/00install.out
##############################################################################
##############################################################################
###
### Running command:
###
### /home/biocbuild/bbs-3.13-bioc/R/bin/R CMD INSTALL xcms
###
##############################################################################
##############################################################################
* installing to library ‘/home/biocbuild/bbs-3.13-bioc/R/library’
* installing *source* package ‘xcms’ ...
** using staged installation
** libs
rm -f massifquant/xcms_massifquant.o massifquant/TrMgr.o massifquant/Tracker.o massifquant/SegProc.o massifquant/DataKeeper.o massifquant/OpOverload.o obiwarp/mat.o obiwarp/vec.o obiwarp/xcms_dynprog.o obiwarp/xcms_lmat.o xcms_obiwarp.o fastMatch.o mzClust_hclust.o mzROI.o util.o xcms.o binners.o
g++ -std=gnu++14 -I"/home/biocbuild/bbs-3.13-bioc/R/include" -DNDEBUG -I/usr/local/include -fpic -g -O2 -Wall -c massifquant/xcms_massifquant.cpp -o massifquant/xcms_massifquant.o
g++ -std=gnu++14 -I"/home/biocbuild/bbs-3.13-bioc/R/include" -DNDEBUG -I/usr/local/include -fpic -g -O2 -Wall -c massifquant/TrMgr.cpp -o massifquant/TrMgr.o
g++ -std=gnu++14 -I"/home/biocbuild/bbs-3.13-bioc/R/include" -DNDEBUG -I/usr/local/include -fpic -g -O2 -Wall -c massifquant/Tracker.cpp -o massifquant/Tracker.o
g++ -std=gnu++14 -I"/home/biocbuild/bbs-3.13-bioc/R/include" -DNDEBUG -I/usr/local/include -fpic -g -O2 -Wall -c massifquant/SegProc.cpp -o massifquant/SegProc.o
g++ -std=gnu++14 -I"/home/biocbuild/bbs-3.13-bioc/R/include" -DNDEBUG -I/usr/local/include -fpic -g -O2 -Wall -c massifquant/DataKeeper.cpp -o massifquant/DataKeeper.o
g++ -std=gnu++14 -I"/home/biocbuild/bbs-3.13-bioc/R/include" -DNDEBUG -I/usr/local/include -fpic -g -O2 -Wall -c massifquant/OpOverload.cpp -o massifquant/OpOverload.o
g++ -std=gnu++14 -I"/home/biocbuild/bbs-3.13-bioc/R/include" -DNDEBUG -I/usr/local/include -fpic -g -O2 -Wall -c obiwarp/mat.cpp -o obiwarp/mat.o
g++ -std=gnu++14 -I"/home/biocbuild/bbs-3.13-bioc/R/include" -DNDEBUG -I/usr/local/include -fpic -g -O2 -Wall -c obiwarp/vec.cpp -o obiwarp/vec.o
g++ -std=gnu++14 -I"/home/biocbuild/bbs-3.13-bioc/R/include" -DNDEBUG -I/usr/local/include -fpic -g -O2 -Wall -c obiwarp/xcms_dynprog.cpp -o obiwarp/xcms_dynprog.o
obiwarp/xcms_dynprog.cpp: In member function ‘void DynProg::find_path(VEC::MatF&, VEC::VecF&, int, float, float, int, float)’:
obiwarp/xcms_dynprog.cpp:1113:9: warning: variable ‘bestscore’ set but not used [-Wunused-but-set-variable]
1113 | float bestscore;
| ^~~~~~~~~
g++ -std=gnu++14 -I"/home/biocbuild/bbs-3.13-bioc/R/include" -DNDEBUG -I/usr/local/include -fpic -g -O2 -Wall -c obiwarp/xcms_lmat.cpp -o obiwarp/xcms_lmat.o
g++ -std=gnu++14 -I"/home/biocbuild/bbs-3.13-bioc/R/include" -DNDEBUG -I/usr/local/include -fpic -g -O2 -Wall -c xcms_obiwarp.cpp -o xcms_obiwarp.o
gcc -I"/home/biocbuild/bbs-3.13-bioc/R/include" -DNDEBUG -I/usr/local/include -fpic -g -O2 -Wall -c fastMatch.c -o fastMatch.o
gcc -I"/home/biocbuild/bbs-3.13-bioc/R/include" -DNDEBUG -I/usr/local/include -fpic -g -O2 -Wall -c mzClust_hclust.c -o mzClust_hclust.o
gcc -I"/home/biocbuild/bbs-3.13-bioc/R/include" -DNDEBUG -I/usr/local/include -fpic -g -O2 -Wall -c mzROI.c -o mzROI.o
gcc -I"/home/biocbuild/bbs-3.13-bioc/R/include" -DNDEBUG -I/usr/local/include -fpic -g -O2 -Wall -c util.c -o util.o
gcc -I"/home/biocbuild/bbs-3.13-bioc/R/include" -DNDEBUG -I/usr/local/include -fpic -g -O2 -Wall -c xcms.c -o xcms.o
gcc -I"/home/biocbuild/bbs-3.13-bioc/R/include" -DNDEBUG -I/usr/local/include -fpic -g -O2 -Wall -c binners.c -o binners.o
binners.c: In function ‘_breaks_on_binSize’:
binners.c:357:7: warning: unused variable ‘idx’ [-Wunused-variable]
357 | int idx = 0;
| ^~~
g++ -std=gnu++14 -shared -L/home/biocbuild/bbs-3.13-bioc/R/lib -L/usr/local/lib -o xcms.so massifquant/xcms_massifquant.o massifquant/TrMgr.o massifquant/Tracker.o massifquant/SegProc.o massifquant/DataKeeper.o massifquant/OpOverload.o obiwarp/mat.o obiwarp/vec.o obiwarp/xcms_dynprog.o obiwarp/xcms_lmat.o xcms_obiwarp.o fastMatch.o mzClust_hclust.o mzROI.o util.o xcms.o binners.o -L/home/biocbuild/bbs-3.13-bioc/R/lib -lR
installing to /home/biocbuild/bbs-3.13-bioc/R/library/00LOCK-xcms/00new/xcms/libs
** R
** data
** inst
** byte-compile and prepare package for lazy loading
Creating a new generic function for ‘sigma’ in package ‘xcms’
Creating a generic function from function ‘hasFilledChromPeaks’ in package ‘xcms’
** help
*** installing help indices
** building package indices
** installing vignettes
** testing if installed package can be loaded from temporary location
** checking absolute paths in shared objects and dynamic libraries
** testing if installed package can be loaded from final location
** testing if installed package keeps a record of temporary installation path
* DONE (xcms)
xcms.Rcheck/tests/testthat.Rout
R version 4.1.1 (2021-08-10) -- "Kick Things"
Copyright (C) 2021 The R Foundation for Statistical Computing
Platform: x86_64-pc-linux-gnu (64-bit)
R is free software and comes with ABSOLUTELY NO WARRANTY.
You are welcome to redistribute it under certain conditions.
Type 'license()' or 'licence()' for distribution details.
R is a collaborative project with many contributors.
Type 'contributors()' for more information and
'citation()' on how to cite R or R packages in publications.
Type 'demo()' for some demos, 'help()' for on-line help, or
'help.start()' for an HTML browser interface to help.
Type 'q()' to quit R.
> library(testthat)
> library(xcms)
Loading required package: BiocParallel
Loading required package: MSnbase
Loading required package: BiocGenerics
Loading required package: parallel
Attaching package: 'BiocGenerics'
The following objects are masked from 'package:parallel':
clusterApply, clusterApplyLB, clusterCall, clusterEvalQ,
clusterExport, clusterMap, parApply, parCapply, parLapply,
parLapplyLB, parRapply, parSapply, parSapplyLB
The following objects are masked from 'package:stats':
IQR, mad, sd, var, xtabs
The following objects are masked from 'package:base':
Filter, Find, Map, Position, Reduce, anyDuplicated, append,
as.data.frame, basename, cbind, colnames, dirname, do.call,
duplicated, eval, evalq, get, grep, grepl, intersect, is.unsorted,
lapply, mapply, match, mget, order, paste, pmax, pmax.int, pmin,
pmin.int, rank, rbind, rownames, sapply, setdiff, sort, table,
tapply, union, unique, unsplit, which.max, which.min
Loading required package: Biobase
Welcome to Bioconductor
Vignettes contain introductory material; view with
'browseVignettes()'. To cite Bioconductor, see
'citation("Biobase")', and for packages 'citation("pkgname")'.
Loading required package: mzR
Loading required package: Rcpp
Loading required package: S4Vectors
Loading required package: stats4
Attaching package: 'S4Vectors'
The following objects are masked from 'package:base':
I, expand.grid, unname
Loading required package: ProtGenerics
Attaching package: 'ProtGenerics'
The following object is masked from 'package:stats':
smooth
This is MSnbase version 2.18.0
Visit https://lgatto.github.io/MSnbase/ to get started.
Attaching package: 'MSnbase'
The following object is masked from 'package:base':
trimws
This is xcms version 3.14.1
Attaching package: 'xcms'
The following object is masked from 'package:stats':
sigma
> library(faahKO)
> library(msdata)
>
> if (.Platform$OS.type == "unix") {
+ prm <- MulticoreParam(3)
+ } else {
+ prm <- SnowParam(3)
+ }
> register(bpstart(prm))
> ## register(SerialParam())
>
> ## Create some objects we can re-use in different tests:
> faahko_3_files <- c(system.file('cdf/KO/ko15.CDF', package = "faahKO"),
+ system.file('cdf/KO/ko16.CDF', package = "faahKO"),
+ system.file('cdf/KO/ko18.CDF', package = "faahKO"))
>
> faahko_od <- readMSData(faahko_3_files, mode = "onDisk")
Polarity can not be extracted from netCDF files, please set manually the polarity with the 'polarity' method.
> faahko_xod <- findChromPeaks(
+ faahko_od, param = CentWaveParam(noise = 10000, snthresh = 40,
+ prefilter = c(3, 10000)))
Detecting mass traces at 25 ppm ... OK
Detecting chromatographic peaks in 919 regions of interest ... OK: 61 found.
Detecting mass traces at 25 ppm ... OK
Detecting chromatographic peaks in 937 regions of interest ... OK: 87 found.
Detecting mass traces at 25 ppm ... OK
Detecting chromatographic peaks in 1025 regions of interest ... OK: 100 found.
> od_x <- faahko_od
> mzr <- matrix(c(335, 335, 344, 344), ncol = 2, byrow = TRUE)
> od_chrs <- chromatogram(od_x, mz = mzr)
> xod_x <- faahko_xod
> pdp <- PeakDensityParam(sampleGroups = rep(1, 3))
> xod_xg <- groupChromPeaks(xod_x, param = pdp)
Processing 2572 mz slices ... OK
> xod_xgr <- adjustRtime(xod_xg, param = PeakGroupsParam(span = 0.4))
Performing retention time correction using 19 peak groups.
Applying retention time adjustment to the identified chromatographic peaks ... OK
> xod_xgrg <- groupChromPeaks(xod_xgr, param = pdp)
Processing 2572 mz slices ... OK
> xod_r <- adjustRtime(as(od_x, "XCMSnExp"), param = ObiwarpParam())
Sample number 2 used as center sample.
Aligning ko15.CDF against ko16.CDF ... OK
Aligning ko18.CDF against ko16.CDF ... OK
>
> xod_chr <- findChromPeaks(filterMz(filterRt(od_x, rt = c(2500, 3500)),
+ mz = c(334.9, 344.1)),
+ param = CentWaveParam())
Detecting mass traces at 25 ppm ... OK
Detecting chromatographic peaks in 515 regions of interest ... OK: 20 found.
Detecting mass traces at 25 ppm ... OK
Detecting chromatographic peaks in 551 regions of interest ... OK: 29 found.
Detecting mass traces at 25 ppm ... OK
Detecting chromatographic peaks in 514 regions of interest ... OK: 23 found.
Warning message:
In .local(object, param, ...) :
Your data appears to be not centroided! CentWave works best on data in centroid mode.
>
> microtofq_fs <- c(system.file("microtofq/MM14.mzML", package = "msdata"),
+ system.file("microtofq/MM8.mzML", package = "msdata"))
> microtofq_od <- readMSData(microtofq_fs, mode = "onDisk")
>
> ## Direct injection data:
> fticrf <- list.files(system.file("fticr", package = "msdata"),
+ recursive = TRUE, full.names = TRUE)
> fticr <- readMSData(fticrf[1:2], msLevel. = 1, mode = "onDisk")
> fticr_xod <- findChromPeaks(fticr, MSWParam(scales = c(1, 7),
+ peakThr = 80000, ampTh = 0.005,
+ SNR.method = "data.mean",
+ winSize.noise = 500))
> ## Pesticide data
> fl <- system.file("TripleTOF-SWATH", "PestMix1_SWATH.mzML", package = "msdata")
> pest_swth <- readMSData(fl, mode = "onDisk")
> cwp <- CentWaveParam(snthresh = 5, noise = 100, ppm = 10,
+ peakwidth = c(3, 20), prefilter = c(3, 1000))
> pest_swth <- findChromPeaks(pest_swth, param = cwp)
Detecting mass traces at 10 ppm ... OK
Detecting chromatographic peaks in 11 regions of interest ... OK: 11 found.
> pest_swth <- findChromPeaksIsolationWindow(pest_swth, param = cwp)
Detecting mass traces at 10 ppm ... OK
Detecting mass traces at 10 ppm ... OK
Detecting chromatographic peaks in 2 regions of interest ... OK: 2 found.
Detecting mass traces at 10 ppm ... OK
Detecting chromatographic peaks in 7 regions of interest ... OK: 7 found.
Detecting mass traces at 10 ppm ... OK
Detecting chromatographic peaks in 3 regions of interest ... OK: 3 found.
Detecting mass traces at 10 ppm ... OK
Detecting chromatographic peaks in 17 regions of interest ... OK: 17 found.
Detecting mass traces at 10 ppm ... OK
Detecting chromatographic peaks in 3 regions of interest ... OK: 2 found.
Detecting mass traces at 10 ppm ... OK
Detecting chromatographic peaks in 10 regions of interest ... OK: 10 found.
Detecting mass traces at 10 ppm ... OK
Detecting chromatographic peaks in 3 regions of interest ... OK: 3 found.
Warning messages:
1: In .centWave_orig(mz = mz, int = int, scantime = scantime, valsPerSpect = valsPerSpect, :
No ROIs found!
2: In .processResultList(resList, getProcHist = return.type == "xcmsSet", :
No peaks found in sample number 1.
>
> fl <- system.file("TripleTOF-SWATH", "PestMix1_DDA.mzML", package = "msdata")
> pest_dda <- readMSData(fl, mode = "onDisk")
> pest_dda <- findChromPeaks(pest_dda, param = cwp)
Detecting mass traces at 10 ppm ... OK
Detecting chromatographic peaks in 29 regions of interest ... OK: 28 found.
>
> ## Sciex test data.
> ## fl <- dir(system.file("sciex", package = "msdata"), full.names = TRUE)
> ## sciex_data <- readMSData(fl, mode = "onDisk")
> ## sciex_data <- pickPeaks(sciex_data)
>
> test_check("xcms")
Object of class: CleanPeaksParam
Parameters:
- maxPeakwidth: [1] 13.2
Object of class: MergeNeighboringPeaksParam
Parameters:
- expandRt: [1] 5
- expandMz: [1] 0.1
- ppm: [1] 20
- minProp: [1] 0.9
8.00 16.00 24.00 28.00 32.00 40.00 48.00 52.00 56.00 60.00 64.00 72.00 80.00 84.00 88.00 96.00 100.00
8.00 16.00 28.00 32.00 40.00 64.00 80.00 96.00 100.00
8.00 16.00 24.00 28.00 32.00 40.00 48.00 52.00 56.00 60.00 64.00 72.00 80.00 84.00 88.00 96.00 100.00
8.00 16.00 28.00 32.00 40.00 56.00 64.00 80.00 88.00 96.00 100.00
8.00 16.00 24.00 28.00 32.00 40.00 48.00 52.00 56.00 60.00 64.00 72.00 80.00 84.00 88.00 96.00 100.00
Object of class: XChromatogram
length of object: 0
from file:
mz range: [NA, NA]
MS level: 1
Identified chromatographic peaks (0):
rt rtmin rtmax into maxo sn
══ Skipped tests ═══════════════════════════════════════════════════════════════
• empty test (10)
[ FAIL 0 | WARN 680 | SKIP 10 | PASS 2801 ]
>
> proc.time()
user system elapsed
215.341 16.440 295.973
xcms.Rcheck/xcms-Ex.timings
| name | user | system | elapsed | |
| AutoLockMass-methods | 0 | 0 | 0 | |
| GenericParam | 0.001 | 0.000 | 0.001 | |
| XCMSnExp-class | 2.004 | 0.105 | 2.103 | |
| XCMSnExp-filter-methods | 0.259 | 0.008 | 0.266 | |
| XChromatogram | 1.417 | 0.032 | 1.449 | |
| adjustRtime-obiwarp | 1.987 | 0.124 | 2.112 | |
| adjustRtime-peakGroups | 0.435 | 0.000 | 0.435 | |
| applyAdjustedRtime | 1.389 | 0.028 | 1.417 | |
| binYonX | 0.001 | 0.003 | 0.002 | |
| breaks_on_binSize | 0.000 | 0.002 | 0.002 | |
| breaks_on_nBins | 0.000 | 0.001 | 0.001 | |
| chromPeakSpectra | 2.137 | 0.074 | 2.174 | |
| chromatogram-method | 1.028 | 0.039 | 1.068 | |
| correlate-Chromatogram | 0.010 | 0.000 | 0.009 | |
| descendZero | 0.001 | 0.000 | 0.001 | |
| do_findChromPeaks_centWave | 0.441 | 0.024 | 0.465 | |
| do_findChromPeaks_massifquant | 0.657 | 0.013 | 0.671 | |
| do_findChromPeaks_matchedFilter | 0.698 | 0.016 | 0.714 | |
| do_groupChromPeaks_density | 0.188 | 0.000 | 0.189 | |
| extractMsData-method | 0.234 | 0.008 | 0.243 | |
| featureChromatograms | 0.775 | 0.008 | 0.784 | |
| fillChromPeaks | 1.824 | 0.040 | 1.864 | |
| filter-MChromatograms | 0.171 | 0.000 | 0.171 | |
| findChromPeaks-Chromatogram-CentWaveParam | 3.221 | 0.048 | 3.269 | |
| findChromPeaks-Chromatogram-MatchedFilter | 0.328 | 0.008 | 0.336 | |
| findChromPeaks-centWave | 1.793 | 0.035 | 1.828 | |
| findChromPeaks-centWaveWithPredIsoROIs | 0.007 | 0.000 | 0.007 | |
| findChromPeaks-massifquant | 2.419 | 0.012 | 2.431 | |
| findChromPeaks-matchedFilter | 1.502 | 0.020 | 1.522 | |
| findMZ | 0 | 0 | 0 | |
| findPeaks-MSW | 1.005 | 0.004 | 1.012 | |
| findPeaks.massifquant-methods | 4.197 | 0.044 | 4.242 | |
| findneutral | 0 | 0 | 0 | |
| group.mzClust | 0 | 0 | 0 | |
| group.nearest | 0.001 | 0.000 | 0.000 | |
| groupChromPeaks-density | 0.246 | 0.000 | 0.246 | |
| groupChromPeaks-mzClust | 1.928 | 0.016 | 1.947 | |
| groupChromPeaks-nearest | 0.246 | 0.004 | 0.250 | |
| groupOverlaps | 0 | 0 | 0 | |
| highlightChromPeaks | 0.550 | 0.012 | 0.562 | |
| imputeLinInterpol | 0.005 | 0.000 | 0.005 | |
| imputeRowMin | 0.940 | 0.015 | 0.956 | |
| imputeRowMinRand | 0.992 | 0.008 | 1.000 | |
| medianFilter | 0.001 | 0.000 | 0.001 | |
| msn2xcmsRaw | 0.816 | 0.012 | 0.831 | |
| overlappingFeatures | 0.240 | 0.008 | 0.248 | |
| peakTable-methods | 0.000 | 0.000 | 0.001 | |
| peaksWithCentWave | 0.783 | 0.000 | 0.783 | |
| peaksWithMatchedFilter | 0.165 | 0.000 | 0.165 | |
| phenoDataFromPaths | 0.000 | 0.001 | 0.000 | |
| plotAdjustedRtime | 0.339 | 0.011 | 0.349 | |
| plotChromPeakDensity | 0.024 | 0.000 | 0.023 | |
| plotChromPeaks | 0.475 | 0.004 | 0.478 | |
| plotMsData | 1.565 | 0.012 | 1.577 | |
| plotQC | 1.254 | 0.016 | 1.270 | |
| profGenerate | 0 | 0 | 0 | |
| profMat-xcmsSet | 0.922 | 0.047 | 0.969 | |
| profStep-methods | 0.001 | 0.000 | 0.001 | |
| rectUnique | 0.002 | 0.000 | 0.002 | |
| refineChromPeaks-clean | 0.036 | 0.000 | 0.036 | |
| refineChromPeaks-filter-intensity | 2.021 | 0.048 | 2.069 | |
| refineChromPeaks-merge | 1.441 | 0.040 | 1.481 | |
| removeIntensity-Chromatogram | 0.000 | 0.002 | 0.001 | |
| rla | 0.000 | 0.001 | 0.000 | |
| stitch-methods | 0.000 | 0.001 | 0.000 | |
| sub-xcmsRaw-logicalOrNumeric-missing-missing-method | 0.704 | 0.004 | 0.707 | |
| writeMzTab | 1.040 | 0.012 | 1.051 | |
| xcmsRaw | 0.001 | 0.000 | 0.001 | |