| Previous changeset 24:512c2b701d96 (2021-07-02) Next changeset 26:3d63a762954a (2024-09-30) |
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Commit message:
planemo upload commit cfad09eb4dd6b1439b7de6a0852cd8fa22210f58 |
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modified:
CAMERA_annotateDiffreport.r abims_CAMERA_annotateDiffreport.xml lib.r macros.xml |
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added:
static/images/combinexsannos_variableMetadata.png static/images/combinexsannos_workflow.png static/images/combinexsannos_workflow_zoom.png test-data/faahOK.xset.group.retcor.group.fillPeaks.annotate.negative.Rdata test-data/faahOK.xset.group.retcor.group.fillPeaks.annotate.positive.Rdata test-data/faahOK.xset.group.retcor.group.fillPeaks.annotate.positive.combinexsAnnos.variableMetadata.tsv test-data/ko15-raw.RData test-data/ko15-xset.RData test-data/ko16-raw.RData test-data/ko16-xset.RData test-data/wt15-raw.RData test-data/wt15-xset.RData test-data/wt16-raw.RData test-data/wt16-xset.RData |
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removed:
README.rst repository_dependencies.xml |
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| diff -r 512c2b701d96 -r 4b9ab71be05e CAMERA_annotateDiffreport.r --- a/CAMERA_annotateDiffreport.r Fri Jul 02 02:51:41 2021 +0000 +++ b/CAMERA_annotateDiffreport.r Mon Sep 11 22:40:34 2023 +0000 |
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| @@ -3,30 +3,30 @@ # ----- PACKAGE ----- cat("\tSESSION INFO\n") -#Import the different functions +# Import the different functions source_local <- function(fname) { - argv <- commandArgs(trailingOnly = FALSE); base_dir <- dirname(substring(argv[grep("--file=", argv)], 8)); source(paste(base_dir, fname, sep = "/")) + argv <- commandArgs(trailingOnly = FALSE) + base_dir <- dirname(substring(argv[grep("--file=", argv)], 8)) + source(paste(base_dir, fname, sep = "/")) } source_local("lib.r") pkgs <- c("CAMERA", "multtest", "batch") loadAndDisplayPackages(pkgs) -cat("\n\n"); - +cat("\n\n") # ----- ARGUMENTS ----- cat("\tARGUMENTS INFO\n") -args <- parseCommandArgs(evaluate = FALSE) #interpretation of arguments given in command line as an R list of objects -write.table(as.matrix(args), col.names = F, quote = F, sep = "\t") +args <- parseCommandArgs(evaluate = FALSE) # interpretation of arguments given in command line as an R list of objects +write.table(as.matrix(args), col.names = FALSE, quote = FALSE, sep = "\t") -cat("\n\n"); - - +cat("\n\n") # ----- PROCESSING INFILE ----- cat("\tINFILE PROCESSING INFO\n") -#image is an .RData file necessary to use xset variable given by previous tools -load(args$image); args$image <- NULL +# image is an .RData file necessary to use xset variable given by previous tools +load(args$image) +args$image <- NULL cat("\n\n") @@ -50,7 +50,7 @@ # Because so far CAMERA isn't compatible with the new XCMSnExp object if (exists("xdata")) { - xset <- getxcmsSetObject(xdata) + xset <- getxcmsSetObject(xdata) } cat("\n\n") @@ -72,7 +72,7 @@ print(xa) cat("\n\n") -#saving R data in .Rdata file to save the variables used in the present tool +# saving R data in .Rdata file to save the variables used in the present tool objects2save <- c("xa", "variableMetadata", "diffrep", "cAnnot", "listOFargs", "zipfile", "singlefile") save(list = objects2save[objects2save %in% ls()], file = "annotatediff.RData") |
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| diff -r 512c2b701d96 -r 4b9ab71be05e README.rst --- a/README.rst Fri Jul 02 02:51:41 2021 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
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| @@ -1,91 +0,0 @@ - -Changelog/News --------------- - -**Version 2.2.6+camera1.48.0 - 11/06/2021** - -- UPGRADE: upgrade the CAMERA version from 1.46.0 to 1.48.0 (see CAMERA News_) - -**Version 2.2.6+camera1.46.0 - 12/04/2021** - -- UPGRADE: upgrade the CAMERA version from 1.42.0 to 1.46.0 (see CAMERA News_) - -**Version 2.2.6+camera1.42.0+galaxy1 - 09/03/2020** - -- BUGFIX: Fix the zip export of the pictures (eic and boxplot) - -**Version 2.2.5+camera1.42.0 - 13/02/2020** - -- UPGRADE: upgrade the CAMERA version from 1.38.1 to 1.42.0 (see CAMERA News_) - -**Version 2.2.5 - 09/04/2019** - -- NEW: zip export are back for pictures (eic and boxplot) and diffreport tables - -- UPGRADE: upgrade the CAMERA version from 1.34.0 to 1.38.1 (see CAMERA News_) - -- UPGRADE: refactoring of internal code - -**Version 2.2.4 - 09/10/2018** - -- NES: CAMERA.annotate no longer export a DataMatrix. fillChromPeaks does the job - -**Version 2.2.3 - 30/04/2018** - -- NEW: support the new xcms 3.0.0 wrapper - -**Version 2.2.2 - 01/03/2018** - -- UPGRADE: upgrate the CAMERA version from 1.26.0 to 1.32.0 - -**Version 2.2.1 - 29/11/2017** - -- BUGFIX: To avoid issues with accented letter in the parentFile tag of the mzXML files, we changed a hidden mechanim to LC_ALL=C - -**Version 2.2.0 - 03/02/2017** - -- BUGFIX: the diffreport ids didn't convert the rt in minute as the other export - -- UPDATE: the settings (digits, convertion in minutes) of the identifiants will no longer modify the native one. Because we want to be conservative and because it can be dangerous for the data integrity during a futur merge of the table, we decide to put those customization in a new column namecustom within the variableMetadata. - -- IMPROVEMENT: add some sections within the form to separate the different parts of the process - -- IMPROVEMENT: add the possibility to use defined ruleset - -- IMPROVEMENT: add the possibility to set the MZ digit within the identifiants - -- IMPROVEMENT: CAMERA.annotate is now compatible with merged individual data from xcms.xcmsSet - - -**Version 2.1.5 - 21/04/2016** - -- UPGRADE: upgrate the CAMERA version from 1.22.0 to 1.26.0 - - -**Version 2.1.4 - 18/04/2016** - -- TEST: refactoring to pass planemo test using conda dependencies - -**Version 2.1.3 - 10/02/2016** - -- BUGFIX: better management of errors. Datasets remained green although the process failed - -- BUGFIX: the conversion into minutes of the retention time was applied to the diffreport outputs (several conditions) - -- IMPROVEMENT: when there are several conditions, the tool will generate individual datasets (tsv, pdf) instead of a zip file. The usual png (eic, boxplot) will from now be integrated in two pdf. - -- UPDATE: refactoring of internal management of inputs/outputs - - -**VERSION 2.1.0 - 09/10/2015** - -- BUGFIX: There was a bug with the CAMERA.annotate (generating a bad dataMatrix (intensities which don't match with the metabolites)) - - -**VERSION 2.1.0 - 07/06/2015** - -- IMPROVEMENT: new datatype/dataset formats (rdata.camera.positive, rdata.camera.negative, rdata.camera.quick ...) will facilitate the sequence of tools and so avoid incompatibility errors. - -- IMPROVEMENT: parameter labels have changed to facilitate their reading. - -- UPDATE: merged with annotateDiffreport. Some parameters are dedicated to experiences with several conditions |
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| diff -r 512c2b701d96 -r 4b9ab71be05e abims_CAMERA_annotateDiffreport.xml --- a/abims_CAMERA_annotateDiffreport.xml Fri Jul 02 02:51:41 2021 +0000 +++ b/abims_CAMERA_annotateDiffreport.xml Mon Sep 11 22:40:34 2023 +0000 |
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| @@ -1,4 +1,4 @@ -<tool id="abims_CAMERA_annotateDiffreport" name="CAMERA.annotate" version="2.2.6+camera@TOOL_VERSION@-galaxy0"> +<tool id="abims_CAMERA_annotateDiffreport" name="CAMERA.annotate" version="2.2.6+camera@TOOL_VERSION@-galaxy@VERSION_SUFFIX@"> <description>CAMERA annotate function. Returns annotation results (isotope peaks, adducts and fragments) and a diffreport if more than one condition.</description> @@ -203,16 +203,15 @@ <discover_datasets pattern="__designation_and_ext__" directory="tabular" format="tabular" /> </collection> </outputs> - <tests> - <test> + <test expect_num_outputs="5"> <param name="image" value="faahKO-single-class.xset.merged.group.retcor.group.fillpeaks.RData"/> <expand macro="test_annotate_diffreport"/> <expand macro="test_annotate_quick_true"/> <expand macro="test_file_load_single"/> <output name="variableMetadata" file="faahKO.xset.group.retcor.group.fillPeaks.annotate.variableMetadata.tsv" lines_diff="2" /> </test> - <test> + <test expect_num_outputs="5"> <param name="image" value="faahKO-single-class.xset.merged.group.retcor.group.fillpeaks.RData"/> <expand macro="test_annotate_diffreport"/> <conditional name="quick_block"> |
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| diff -r 512c2b701d96 -r 4b9ab71be05e lib.r --- a/lib.r Fri Jul 02 02:51:41 2021 +0000 +++ b/lib.r Mon Sep 11 22:40:34 2023 +0000 |
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| b'@@ -1,331 +1,353 @@\n # lib.r\n \n-#@author G. Le Corguille\n+# @author G. Le Corguille\n # solve an issue with batch if arguments are logical TRUE/FALSE\n parseCommandArgs <- function(...) {\n- args <- batch::parseCommandArgs(...)\n- for (key in names(args)) {\n- if (args[key] %in% c("TRUE", "FALSE"))\n- args[key] <- as.logical(args[key])\n+ args <- batch::parseCommandArgs(...)\n+ for (key in names(args)) {\n+ if (args[key] %in% c("TRUE", "FALSE")) {\n+ args[key] <- as.logical(args[key])\n }\n- return(args)\n+ }\n+ return(args)\n }\n \n-#@author G. Le Corguille\n+# @author G. Le Corguille\n # This function will\n # - load the packages\n # - display the sessionInfo\n loadAndDisplayPackages <- function(pkgs) {\n- for (pkg in pkgs) suppressPackageStartupMessages(stopifnot(library(pkg, quietly = TRUE, logical.return = TRUE, character.only = TRUE)))\n+ for (pkg in pkgs) suppressPackageStartupMessages(stopifnot(library(pkg, quietly = TRUE, logical.return = TRUE, character.only = TRUE)))\n \n- sessioninfo <- sessionInfo()\n- cat(sessioninfo$R.version$version.string, "\\n")\n- cat("Main packages:\\n")\n- for (pkg in names(sessioninfo$otherPkgs)) {\n- cat(paste(pkg, packageVersion(pkg)), "\\t")\n- }\n- cat("\\n")\n- cat("Other loaded packages:\\n")\n- for (pkg in names(sessioninfo$loadedOnly)) {\n- cat(paste(pkg, packageVersion(pkg)), "\\t")\n- }\n- cat("\\n")\n+ sessioninfo <- sessionInfo()\n+ cat(sessioninfo$R.version$version.string, "\\n")\n+ cat("Main packages:\\n")\n+ for (pkg in names(sessioninfo$otherPkgs)) {\n+ cat(paste(pkg, packageVersion(pkg)), "\\t")\n+ }\n+ cat("\\n")\n+ cat("Other loaded packages:\\n")\n+ for (pkg in names(sessioninfo$loadedOnly)) {\n+ cat(paste(pkg, packageVersion(pkg)), "\\t")\n+ }\n+ cat("\\n")\n }\n \n # This function retrieve a xset like object\n-#@author Gildas Le Corguille lecorguille@sb-roscoff.fr\n+# @author Gildas Le Corguille lecorguille@sb-roscoff.fr\n getxcmsSetObject <- function(xobject) {\n- # XCMS 1.x\n- if (class(xobject) == "xcmsSet")\n- return(xobject)\n- # XCMS 3.x\n- if (class(xobject) == "XCMSnExp") {\n- # Get the legacy xcmsSet object\n- suppressWarnings(xset <- as(xobject, "xcmsSet"))\n- if (is.null(xset@phenoData$sample_group))\n- sampclass(xset) <- "."\n- else\n- sampclass(xset) <- xset@phenoData$sample_group\n- if (!is.null(xset@phenoData$sample_name))\n- rownames(xset@phenoData) <- xset@phenoData$sample_name\n- return(xset)\n+ # XCMS 1.x\n+ if (class(xobject) == "xcmsSet") {\n+ return(xobject)\n+ }\n+ # XCMS 3.x\n+ if (class(xobject) == "XCMSnExp") {\n+ # Get the legacy xcmsSet object\n+ suppressWarnings(xset <- as(xobject, "xcmsSet"))\n+ if (is.null(xset@phenoData$sample_group)) {\n+ sampclass(xset) <- "."\n+ } else {\n+ sampclass(xset) <- xset@phenoData$sample_group\n }\n+ if (!is.null(xset@phenoData$sample_name)) {\n+ rownames(xset@phenoData) <- xset@phenoData$sample_name\n+ }\n+ return(xset)\n+ }\n }\n \n-#@author G. Le Corguille\n-#The function create a pdf from the different png generated by diffreport\n+# @author G. Le Corguille\n+# The function create a pdf from the different png generated by diffreport\n diffreport_png2pdf <- function(filebase) {\n- dir.create("pdf")\n+ dir.create("pdf")\n \n- pdfEicOutput <- paste0("pdf/", filebase, "-eic_pdf.pdf")\n- pdfBoxOutput <- paste0("pdf/", filebase, "-box_pdf.pdf")\n+ pdfEicOutput <- paste0("pdf/", filebase, "-eic_pdf.pdf")\n+ pdfBoxOutput <- paste0("pdf/", filebase, "-box_pdf.pdf")\n \n- system(paste0("gm convert ", filebase, "_eic/*.png ", pdfEicOutput))\n- system(paste0("gm convert ", filebase, "_box/*.png ", pdfBoxOutput))\n-\n+ system(paste0("gm convert ", filebase, "_eic/*.png ", pdfEicOutput))\n+ system(paste0("gm convert ", filebase, "_box/*.png ", pdfBoxOutput))\n }\n \n-#@author G. Le Corguille\n-#The function create a zip archive from the different png generated by diffreport\n+#'..b'singlefile_galaxyPath_i]\n- singlefile[[singlefile_sampleName]] <- singlefile_galaxyPath\n- }\n- }\n- for (argument in c("zipfile", "zipfilePositive", "zipfileNegative",\n- "singlefile_galaxyPath", "singlefile_sampleName",\n- "singlefile_galaxyPathPositive", "singlefile_sampleNamePositive",\n- "singlefile_galaxyPathNegative", "singlefile_sampleNameNegative")) {\n- args[[argument]] <- NULL\n- }\n- return(list(zipfile = zipfile, singlefile = singlefile, args = args))\n+ }\n+ for (argument in c(\n+ "zipfile", "zipfilePositive", "zipfileNegative",\n+ "singlefile_galaxyPath", "singlefile_sampleName",\n+ "singlefile_galaxyPathPositive", "singlefile_sampleNamePositive",\n+ "singlefile_galaxyPathNegative", "singlefile_sampleNameNegative"\n+ )) {\n+ args[[argument]] <- NULL\n+ }\n+ return(list(zipfile = zipfile, singlefile = singlefile, args = args))\n }\n \n \n@@ -333,38 +355,37 @@\n # - if zipfile: unzip the file with its directory tree\n # - if singlefiles: set symlink with the good filename\n retrieveRawfileInTheWorkingDir <- function(singlefile, zipfile) {\n- if (!is.null(singlefile) && (length("singlefile") > 0)) {\n- for (singlefile_sampleName in names(singlefile)) {\n- singlefile_galaxyPath <- singlefile[[singlefile_sampleName]]\n- if (!file.exists(singlefile_galaxyPath)) {\n- error_message <- paste("Cannot access the sample:", singlefile_sampleName, "located:", singlefile_galaxyPath, ". Please, contact your administrator ... if you have one!")\n- print(error_message); stop(error_message)\n- }\n+ if (!is.null(singlefile) && (length("singlefile") > 0)) {\n+ for (singlefile_sampleName in names(singlefile)) {\n+ singlefile_galaxyPath <- singlefile[[singlefile_sampleName]]\n+ if (!file.exists(singlefile_galaxyPath)) {\n+ error_message <- paste("Cannot access the sample:", singlefile_sampleName, "located:", singlefile_galaxyPath, ". Please, contact your administrator ... if you have one!")\n+ print(error_message)\n+ stop(error_message)\n+ }\n \n- file.symlink(singlefile_galaxyPath, singlefile_sampleName)\n- }\n- directory <- "."\n-\n+ file.symlink(singlefile_galaxyPath, singlefile_sampleName)\n }\n- if (!is.null(zipfile) && (zipfile != "")) {\n- if (!file.exists(zipfile)) {\n- error_message <- paste("Cannot access the Zip file:", zipfile, ". Please, contact your administrator ... if you have one!")\n- print(error_message)\n- stop(error_message)\n- }\n+ directory <- "."\n+ }\n+ if (!is.null(zipfile) && (zipfile != "")) {\n+ if (!file.exists(zipfile)) {\n+ error_message <- paste("Cannot access the Zip file:", zipfile, ". Please, contact your administrator ... if you have one!")\n+ print(error_message)\n+ stop(error_message)\n+ }\n \n- #unzip\n- suppressWarnings(unzip(zipfile, unzip = "unzip"))\n+ # unzip\n+ suppressWarnings(unzip(zipfile, unzip = "unzip"))\n \n- #get the directory name\n- filesInZip <- unzip(zipfile, list = T);\n- directories <- unique(unlist(lapply(strsplit(filesInZip$Name, "/"), function(x) x[1])));\n- directories <- directories[!(directories %in% c("__MACOSX")) & file.info(directories)$isdir]\n- directory <- "."\n- if (length(directories) == 1) directory <- directories\n+ # get the directory name\n+ filesInZip <- unzip(zipfile, list = TRUE)\n+ directories <- unique(unlist(lapply(strsplit(filesInZip$Name, "/"), function(x) x[1])))\n+ directories <- directories[!(directories %in% c("__MACOSX")) & file.info(directories)$isdir]\n+ directory <- "."\n+ if (length(directories) == 1) directory <- directories\n \n- cat("files_root_directory\\t", directory, "\\n")\n-\n- }\n- return(directory)\n+ cat("files_root_directory\\t", directory, "\\n")\n+ }\n+ return(directory)\n }\n' |
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| diff -r 512c2b701d96 -r 4b9ab71be05e macros.xml --- a/macros.xml Fri Jul 02 02:51:41 2021 +0000 +++ b/macros.xml Mon Sep 11 22:40:34 2023 +0000 |
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| @@ -1,7 +1,7 @@ <?xml version="1.0"?> <macros> - <token name="@TOOL_VERSION@">1.48.0</token> + <token name="@VERSION_SUFFIX@">1</token> <xml name="requirements"> <requirements> <requirement type="package" version="0.4_3">r-snow</requirement> @@ -26,7 +26,7 @@ #if $file_load_section.file_load_conditional.file_load_select == "yes": #if $file_load_section.file_load_conditional.input[0].is_of_type("mzxml") or $file_load_section.file_load_conditional.input[0].is_of_type("mzml") or $file_load_section.file_load_conditional.input[0].is_of_type("mzdata") or $file_load_section.file_load_conditional.input[0].is_of_type("netcdf"): #set singlefile_galaxyPath = ','.join( [ str( $single_file ) for $single_file in $file_load_section.file_load_conditional.input ] ) - #set singlefile_sampleName = ','.join( [ str( $single_file.name ) for $single_file in $file_load_section.file_load_conditional.input ] ) + #set singlefile_sampleName = ','.join( [ str( $single_file.element_identifier ) for $single_file in $file_load_section.file_load_conditional.input ] ) singlefile_galaxyPath '$singlefile_galaxyPath' singlefile_sampleName '$singlefile_sampleName' #else zipfile '$file_load_section.file_load_conditional.input' |
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| diff -r 512c2b701d96 -r 4b9ab71be05e repository_dependencies.xml --- a/repository_dependencies.xml Fri Jul 02 02:51:41 2021 +0000 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 |
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| @@ -1,5 +0,0 @@ -<?xml version="1.0" ?> -<repositories> - <repository name="rdata_camera_datatypes" owner="lecorguille" toolshed="https://toolshed.g2.bx.psu.edu" changeset_revision="4a51ab3d8ecf"/> - <repository name="rdata_xcms_datatypes" owner="lecorguille" toolshed="https://toolshed.g2.bx.psu.edu" changeset_revision="544f6d2329ac"/> -</repositories> \ No newline at end of file |
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| diff -r 512c2b701d96 -r 4b9ab71be05e static/images/combinexsannos_variableMetadata.png |
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| Binary file static/images/combinexsannos_variableMetadata.png has changed |
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| diff -r 512c2b701d96 -r 4b9ab71be05e static/images/combinexsannos_workflow.png |
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| Binary file static/images/combinexsannos_workflow.png has changed |
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| diff -r 512c2b701d96 -r 4b9ab71be05e static/images/combinexsannos_workflow_zoom.png |
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| Binary file static/images/combinexsannos_workflow_zoom.png has changed |
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| diff -r 512c2b701d96 -r 4b9ab71be05e test-data/faahOK.xset.group.retcor.group.fillPeaks.annotate.negative.Rdata |
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| Binary file test-data/faahOK.xset.group.retcor.group.fillPeaks.annotate.negative.Rdata has changed |
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| diff -r 512c2b701d96 -r 4b9ab71be05e test-data/faahOK.xset.group.retcor.group.fillPeaks.annotate.positive.Rdata |
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| Binary file test-data/faahOK.xset.group.retcor.group.fillPeaks.annotate.positive.Rdata has changed |
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| diff -r 512c2b701d96 -r 4b9ab71be05e test-data/faahOK.xset.group.retcor.group.fillPeaks.annotate.positive.combinexsAnnos.variableMetadata.tsv --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/faahOK.xset.group.retcor.group.fillPeaks.annotate.positive.combinexsAnnos.variableMetadata.tsv Mon Sep 11 22:40:34 2023 +0000 |
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| b'@@ -0,0 +1,116 @@\n+name\tnamecustom\tmz\tmzmin\tmzmax\trt\trtmin\trtmax\tnpeaks\tKO\tWT\tisotopes\tadduct\tpcgroup\tisotopes.1\tadduct.1\tpcgroup.1\tneg. Mode\n+M208T3291\tM207.8T54.9\t207.800003051758\t207.800003051758\t207.800003051758\t54.8548661171705\t54.8548661171705\t54.8548661171705\t1\t1\t0\t\t\t2102\t\t[M+H]+ 206.793\t2102\tFound [M+H]+/[M-H]-\n+M210T3110\tM210.2T51.8\t210.199996948242\t210.199996948242\t210.199996948242\t51.8351814475023\t51.8351814475023\t51.8351814475023\t1\t1\t0\t\t\t5340\t\t[M+H]+ 209.193\t5340\tFound [M+H]+/[M-H]-\n+M228T3846\tM228.2T64.1\t228.199996948242\t228.199996948242\t228.199996948242\t64.1004477702677\t64.0786131787182\t64.1222823618172\t2\t1\t1\t\t[M+H-C6H8O6]+ 403.216 [M+2H-NH3]2+ 471.41\t21\t\t[M+H]+ 227.193\t21\tFound [M+H]+/[M-H]-\n+M235T3976\tM234.9T66.3\t234.900009155273\t234.900009155273\t234.900009155273\t66.2671959497008\t66.2671959497008\t66.2671959497008\t1\t0\t1\t\t\t2000\t\t[M+H]+ 233.893\t2000\tFound [M+H]+/[M-H]-\n+M236T3873\tM236.2T64.5\t236.199996948242\t236.199996948242\t236.199996948242\t64.5417430278147\t64.5417430278147\t64.5417430278147\t1\t0\t1\t\t\t2733\t\t[M+H]+ 235.193\t2733\tFound [M+H]+/[M-H]-\n+M238T2755\tM238.2T45.9\t238.199996948242\t238.199996948242\t238.199996948242\t45.9108043388673\t45.9108043388673\t45.9108043388673\t1\t0\t1\t\t\t4595\t\t[M+H]+ 237.193\t4595\tFound [M+H]+/[M-H]-\n+M239T4130\tM239T68.8\t239\t239\t239\t68.8389740321595\t68.8389740321595\t68.8389740321595\t1\t0\t1\t\t\t1473\t\t[M+H]+ 237.993\t1473\tFound [M+H]+/[M-H]-\n+M250T4052\tM250.2T67.5\t250.199996948242\t250.199996948242\t250.199996948242\t67.5268251014762\t67.5268251014762\t67.5268251014762\t1\t1\t0\t\t\t77\t\t[M+H]+ 249.193\t77\tFound [M+H]+/[M-H]-\n+M258T3448\tM258.2T57.5\t258.200012207031\t258.200012207031\t258.200012207031\t57.4710855711383\t57.4427244480407\t57.4994466942358\t2\t1\t1\t\t\t2922\t\t[M+H]+ 257.193\t2922\tFound [M+H]+/[M-H]-\n+M261T2686\tM261.2T44.8\t261.200012207031\t261.200012207031\t261.200012207031\t44.7613459684195\t44.7613459684195\t44.7613459684195\t1\t0\t1\t\t\t640\t\t[M+H]+ 260.193\t640\tFound [M+H]+/[M-H]-\n+M266T3323\tM266.4T55.4\t266.399993896484\t266.399993896484\t266.399993896484\t55.3795249542604\t55.3795249542604\t55.3795249542604\t1\t0\t1\t\t\t16\t\t[M+H]+ 265.393\t16\tFound [M+H]+/[M-H]-\n+M275T2920\tM275.2T48.7\t275.200012207031\t275.200012207031\t275.200012207031\t48.671416116166\t48.671416116166\t48.671416116166\t1\t0\t1\t\t\t2868\t\t[M+H]+ 274.193\t2868\tFound [M+H]+/[M-H]-\n+M276T3867_1\tM275.9T64.4_1\t275.899993896484\t275.899993896484\t275.899993896484\t64.4483155999427\t64.4483155999427\t64.4483155999427\t1\t1\t0\t\t\t21\t\t[M+H]+ 274.893\t21\tFound [M+H]+/[M-H]-\n+M276T2603\tM276.2T43.4\t276.200012207031\t276.200012207031\t276.200012207031\t43.3808995766058\t43.3808995766058\t43.3808995766058\t1\t1\t0\t\t\t5243\t\t[M+H]+ 275.193\t5243\tFound [M+H]+/[M-H]-\n+M284T3653\tM284.1T60.9\t284.100006103516\t284.100006103516\t284.100006103516\t60.8809514467087\t60.8809514467087\t60.8809514467087\t1\t1\t0\t\t[M+H-CH3]+ 298.114\t47\t\t[M+H]+ 283.093\t47\tFound [M+H]+/[M-H]-\n+M287T4128\tM287.1T68.8\t287.100006103516\t287.100006103516\t287.100006103516\t68.8074238019644\t68.8074238019644\t68.8074238019644\t1\t1\t0\t\t\t23\t\t[M+H]+ 286.093\t23\tFound [M+H]+/[M-H]-\n+M304T3912\tM304T65.2\t304\t304\t304\t65.195563930308\t65.195563930308\t65.195563930308\t1\t0\t1\t\t\t4817\t\t[M+H]+ 302.993\t4817\tFound [M+H]+/[M-H]-\n+M304T2622\tM304T43.7\t304\t304\t304\t43.697161463341\t43.697161463341\t43.697161463341\t1\t0\t1\t\t\t2642\t\t[M+H]+ 302.993\t2642\tFound [M+H]+/[M-H]-\n+M310T3484\tM310.2T58.1\t310.200012207031\t310.200012207031\t310.200012207031\t58.0652451156923\t58.0652451156923\t58.0652451156923\t1\t1\t0\t\t[M+H-H20]+ 327.208\t31\t\t[M+H]+ 309.193\t31\tFound [M+H]+/[M-H]-\n+M311T3667\tM311.2T61.1\t311.200012207031\t311.200012207031\t311.200012207031\t61.1232252152794\t61.1232252152794\t61.1232252152794\t1\t1\t0\t\t[M+H]+ 310.189\t2\t\t[M+H]+ 310.189\t2\tFound [M+H]+/[M-H]-\n+M317T4122\tM317T68.7\t317\t317\t317\t68.7029543960126\t68.7029543960126\t68.7029543960126\t1\t1\t0\t\t\t1716\t\t[M+H]+ 315.993\t1716\tFound [M+H]+/[M-H]-\n+M319T3963\tM319.3T66.1\t319.300018310547\t319.300018310547\t319.300018310547\t66.0540795330602\t66.0540795330602\t66.0540795330602\t1\t0\t1\t\t\t1982\t\t[M+H]+ 318.293\t1982\tFound [M+H]+/[M-H]-\n+M326T3910\tM326.3T65.2\t326.300018'..b'969\t554.799987792969\t554.799987792969\t43.800633744761\t43.800633744761\t43.800633744761\t1\t1\t0\t\t\t2677\t\t[M+H]+ 553.793\t2677\tFound [M+H]+/[M-H]-\n+M560T3524\tM560.1T58.7\t560.100036621094\t560.100036621094\t560.100036621094\t58.7409233247563\t58.7409233247563\t58.7409233247563\t1\t1\t0\t\t\t363\t\t[M+H]+ 559.093\t363\tFound [M+H]+/[M-H]-\n+M561T3500\tM560.9T58.3\t560.900024414062\t560.900024414062\t560.900024414062\t58.3265122292451\t58.3265122292451\t58.3265122292451\t1\t0\t1\t\t\t3396\t\t[M+H]+ 559.893\t3396\tFound [M+H]+/[M-H]-\n+M566T2712\tM566T45.2\t566\t566\t566\t45.2077855778326\t45.2077855778326\t45.2077855778326\t1\t1\t0\t\t\t2531\t\t[M+H]+ 564.993\t2531\tFound [M+H]+/[M-H]-\n+M567T2630\tM566.8T43.8\t566.799987792969\t566.799987792969\t566.799987792969\t43.8272182117096\t43.8272182117096\t43.8272182117096\t1\t1\t0\t\t\t2685\t\t[M+H]+ 565.793\t2685\tFound [M+H]+/[M-H]-\n+M570T3689\tM570.5T61.5\t570.5\t570.5\t570.5\t61.4882293714724\t61.4882293714724\t61.4882293714724\t1\t0\t1\t\t\t617\t\t[M+H]+ 569.493\t617\tFound [M+H]+/[M-H]-\n+M572T2893\tM571.6T48.2\t571.600036621094\t571.600036621094\t571.600036621094\t48.2097870775546\t48.2097870775546\t48.2097870775546\t1\t1\t0\t\t\t95\t\t[M+H]+ 570.593\t95\tFound [M+H]+/[M-H]-\n+M574T2913\tM573.7T48.5\t573.700012207031\t573.700012207031\t573.700012207031\t48.5481814919484\t48.5481814919484\t48.5481814919484\t1\t1\t0\t\t[M+H]+ 572.692\t56\t\t[M+H]+ 572.692\t56\tFound [M+H]+/[M-H]-\n+M575T2527\tM574.7T42.1\t574.700012207031\t574.700012207031\t574.700012207031\t42.1194514146668\t42.1194514146668\t42.1194514146668\t1\t0\t1\t\t\t5962\t\t[M+H]+ 573.693\t5962\tFound [M+H]+/[M-H]-\n+M578T2852\tM578.3T47.5\t578.299987792969\t578.299987792969\t578.299987792969\t47.5401992175178\t47.4984694680838\t47.5819289669518\t2\t1\t1\t\t\t111\t\t[M+H]+ 577.293\t111\tFound [M+H]+/[M-H]-\n+M578T3834\tM578.4T63.9\t578.400024414062\t578.400024414062\t578.400024414062\t63.903380773541\t63.903380773541\t63.903380773541\t1\t1\t0\t\t\t3346\t\t[M+H]+ 577.393\t3346\tFound [M+H]+/[M-H]-\n+M580T3296\tM579.5T54.9\t579.5\t579.5\t579.5\t54.9340092491062\t54.9340092491062\t54.9340092491062\t1\t1\t0\t\t\t2610\t\t[M+H]+ 578.493\t2610\tFound [M+H]+/[M-H]-\n+M582T3848_2\tM582.5T64.1_2\t582.5\t582.5\t582.5\t64.1317421799532\t64.1317421799532\t64.1317421799532\t1\t1\t0\t\t[M+H]+ 581.493\t21\t\t[M+H]+ 581.493\t21\tFound [M+H]+/[M-H]-\n+M583T3496\tM583T58.3\t583\t583\t583\t58.2713130322852\t58.2713130322852\t58.2713130322852\t1\t1\t0\t\t\t3516\t\t[M+H]+ 581.993\t3516\tFound [M+H]+/[M-H]-\n+M583T2581\tM583.4T43\t583.400024414062\t583.400024414062\t583.400024414062\t43.0206214460137\t43.0206214460137\t43.0206214460137\t1\t1\t0\t\t\t5692\t\t[M+H]+ 582.393\t5692\tFound [M+H]+/[M-H]-\n+M584T2539\tM584.4T42.3\t584.400024414062\t584.400024414062\t584.400024414062\t42.3115162432725\t42.3115162432725\t42.3115162432725\t1\t1\t0\t\t\t5558\t\t[M+H]+ 583.393\t5558\tFound [M+H]+/[M-H]-\n+M586T2762\tM585.9T46\t585.900024414062\t585.900024414062\t585.900024414062\t46.0265819700675\t46.0265819700675\t46.0265819700675\t1\t1\t0\t\t\t94\t\t[M+H]+ 584.893\t94\tFound [M+H]+/[M-H]-\n+M592T4176\tM591.5T69.6\t591.5\t591.5\t591.5\t69.5927325930257\t69.5927325930257\t69.5927325930257\t1\t1\t0\t\t\t115\t\t[M+H]+ 590.493\t115\tFound [M+H]+/[M-H]-\n+M593T3448\tM593.3T57.5\t593.299987792969\t593.299987792969\t593.299987792969\t57.4737949279535\t57.4737949279535\t57.4737949279535\t1\t0\t1\t\t\t2939\t\t[M+H]+ 592.293\t2939\tFound [M+H]+/[M-H]-\n+M596T4172\tM596.1T69.5\t596.100036621094\t596.100036621094\t596.100036621094\t69.5403852759756\t69.5403852759756\t69.5403852759756\t1\t1\t0\t\t\t4425\t\t[M+H]+ 595.093\t4425\tFound [M+H]+/[M-H]-\n+M597T2724\tM596.8T45.4\t596.799987792969\t596.799987792969\t596.799987792969\t45.3955462015806\t45.3955462015806\t45.3955462015806\t1\t0\t1\t\t\t2540\t\t[M+H]+ 595.793\t2540\tFound [M+H]+/[M-H]-\n+M598T2738\tM597.8T45.6\t597.799987792969\t597.799987792969\t597.799987792969\t45.628120700158\t45.628120700158\t45.628120700158\t1\t0\t1\t\t\t4444\t\t[M+H]+ 596.793\t4444\tFound [M+H]+/[M-H]-\n+M598T3811\tM598.3T63.5\t598.299987792969\t598.299987792969\t598.299987792969\t63.5166230732481\t63.5166230732481\t63.5166230732481\t1\t1\t0\t\t\t46\t\t[M+H]+ 597.293\t46\tFound [M+H]+/[M-H]-\n+M598T3177\tM598.5T52.9\t598.5\t598.5\t598.5\t52.947766074638\t52.947766074638\t52.947766074638\t1\t1\t0\t\t\t801\t\t[M+H]+ 597.493\t801\tFound [M+H]+/[M-H]-\n' |
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