Mercurial > repos > workflow4metabolomics > metams_plot
annotate lib_metams.r @ 1:708ab9928a70 draft
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
author | workflow4metabolomics |
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date | Tue, 16 Jul 2019 09:57:10 -0400 |
parents | b60dc620bd14 |
children | 96debae917e4 |
rev | line source |
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0
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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1 # lib_metams.r version 2.1.1 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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2 # R function for metaMS runGC under W4M |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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3 # author Yann GUITTON CNRS IRISA/LINA Idealg project 2014-2015 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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4 # author Yann GUITTON Oniris Laberca 2015-2017 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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5 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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6 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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7 #@author G. Le Corguille |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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8 # This function will |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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9 # - load the packages |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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10 # - display the sessionInfo |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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11 loadAndDisplayPackages <- function(pkgs) { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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12 for(pkg in pkgs) suppressPackageStartupMessages( stopifnot( library(pkg, quietly=TRUE, logical.return=TRUE, character.only=TRUE))) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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13 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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14 sessioninfo = sessionInfo() |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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15 cat(sessioninfo$R.version$version.string,"\n") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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16 cat("Main packages:\n") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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17 for (pkg in names(sessioninfo$otherPkgs)) { cat(paste(pkg,packageVersion(pkg)),"\t") }; cat("\n") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
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18 cat("Other loaded packages:\n") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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19 for (pkg in names(sessioninfo$loadedOnly)) { cat(paste(pkg,packageVersion(pkg)),"\t") }; cat("\n") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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20 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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21 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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22 #This function list the compatible files within the directory as xcms did |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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23 #@author Gildas Le Corguille lecorguille@sb-roscoff.fr ABiMS TEAM |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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24 getMSFiles <- function (directory) { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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25 filepattern <- c("[Cc][Dd][Ff]", "[Nn][Cc]", "([Mm][Zz])?[Xx][Mm][Ll]","[Mm][Zz][Dd][Aa][Tt][Aa]", "[Mm][Zz][Mm][Ll]") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
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26 filepattern <- paste(paste("\\.", filepattern, "$", sep=""),collapse="|") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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27 info <- file.info(directory) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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28 listed <- list.files(directory[info$isdir], pattern=filepattern,recursive=TRUE, full.names=TRUE) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
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29 files <- c(directory[!info$isdir], listed) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
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30 exists <- file.exists(files) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
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31 files <- files[exists] |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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32 return(files) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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33 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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34 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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35 # This function retrieve a xset like object |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
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36 #@author Gildas Le Corguille lecorguille@sb-roscoff.fr |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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37 getxcmsSetObject <- function(xobject) { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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38 # XCMS 1.x |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
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39 if (class(xobject) == "xcmsSet") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
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40 return (xobject) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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41 # XCMS 3.x |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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42 if (class(xobject) == "XCMSnExp") { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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43 # Get the legacy xcmsSet object |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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44 suppressWarnings(xset <- as(xobject, 'xcmsSet')) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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45 if (!is.null(xset@phenoData$sample_group)) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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46 sampclass(xset) <- xset@phenoData$sample_group |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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47 else |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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48 sampclass(xset) <- "." |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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49 return (xset) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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50 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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51 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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52 |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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53 #J.Saint-Vanne |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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54 #Function to correct the file names which can be written like "..alg8.mzData" and we just want "alg8" |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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55 getCorrectFileName <- function(peaktable,sampleMetadata){ |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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56 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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57 #Try to start for the first sample, avoid description of line with colnamesdontwant |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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58 i <- 1 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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59 while(!(sampleMetadata[1,1] %in% strsplit(colnames(peaktable)[i],"\\.")[[1]])) { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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60 if(i < length(peaktable)) { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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61 i <- i + 1 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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62 } else { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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63 break |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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64 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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65 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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66 #i now correspond to the first column with a sample |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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67 for(j in 1:(nrow(sampleMetadata))) { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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68 col <- j + i-1 #minus 1 cause i is the good column to start and j start at 1 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
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69 if(col <= length(colnames(peaktable))) { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
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70 newname <- gsub("(^.*)(\\..*$)","\\1",colnames(peaktable)[col]) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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71 if(newname != sampleMetadata[j,1]){ |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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72 #Correction for 2 points starting the name (I don't know why they are here...) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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73 if(".." == gsub("(^\\.+)(.*)","\\1",newname)){ |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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74 newname <- sub("(^\\.+)(.*)","\\2",newname) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
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75 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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76 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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77 colnames(peaktable)[col] <- newname |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
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78 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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79 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
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80 return(peaktable) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
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81 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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82 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
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83 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
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84 #@author Gildas Le Corguille lecorguille@sb-roscoff.fr |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
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85 # This function get the raw file path from the arguments |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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parents:
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86 getRawfilePathFromArguments <- function(singlefile, zipfile, listArguments) { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
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87 if (!is.null(listArguments[["zipfile"]])) zipfile = listArguments[["zipfile"]] |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
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88 if (!is.null(listArguments[["zipfilePositive"]])) zipfile = listArguments[["zipfilePositive"]] |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
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89 if (!is.null(listArguments[["zipfileNegative"]])) zipfile = listArguments[["zipfileNegative"]] |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
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90 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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91 if (!is.null(listArguments[["singlefile_galaxyPath"]])) { |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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parents:
diff
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92 singlefile_galaxyPaths = listArguments[["singlefile_galaxyPath"]]; |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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diff
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93 singlefile_sampleNames = listArguments[["singlefile_sampleName"]] |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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parents:
diff
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94 } |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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diff
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95 if (!is.null(listArguments[["singlefile_galaxyPathPositive"]])) { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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parents:
diff
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96 singlefile_galaxyPaths = listArguments[["singlefile_galaxyPathPositive"]]; |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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97 singlefile_sampleNames = listArguments[["singlefile_sampleNamePositive"]] |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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98 } |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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99 if (!is.null(listArguments[["singlefile_galaxyPathNegative"]])) { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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100 singlefile_galaxyPaths = listArguments[["singlefile_galaxyPathNegative"]]; |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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101 singlefile_sampleNames = listArguments[["singlefile_sampleNameNegative"]] |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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102 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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103 if (exists("singlefile_galaxyPaths")){ |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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104 singlefile_galaxyPaths = unlist(strsplit(singlefile_galaxyPaths,",")) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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105 singlefile_sampleNames = unlist(strsplit(singlefile_sampleNames,",")) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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106 |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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107 singlefile=NULL |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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108 for (singlefile_galaxyPath_i in seq(1:length(singlefile_galaxyPaths))) { |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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109 singlefile_galaxyPath=singlefile_galaxyPaths[singlefile_galaxyPath_i] |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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110 singlefile_sampleName=singlefile_sampleNames[singlefile_galaxyPath_i] |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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111 singlefile[[singlefile_sampleName]] = singlefile_galaxyPath |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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112 } |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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113 } |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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114 for (argument in c("zipfile","zipfilePositive","zipfileNegative","singlefile_galaxyPath","singlefile_sampleName","singlefile_galaxyPathPositive","singlefile_sampleNamePositive","singlefile_galaxyPathNegative","singlefile_sampleNameNegative")) { |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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115 listArguments[[argument]]=NULL |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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116 } |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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117 return(list(zipfile=zipfile, singlefile=singlefile, listArguments=listArguments)) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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118 } |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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119 |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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120 |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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121 #@author Gildas Le Corguille lecorguille@sb-roscoff.fr |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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122 # This function retrieve the raw file in the working directory |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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123 # - if zipfile: unzip the file with its directory tree |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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124 # - if singlefiles: set symlink with the good filename |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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125 retrieveRawfileInTheWorkingDirectory <- function(singlefile, zipfile) { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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126 if(!is.null(singlefile) && (length("singlefile")>0)) { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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127 for (singlefile_sampleName in names(singlefile)) { |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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128 singlefile_galaxyPath = singlefile[[singlefile_sampleName]] |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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129 if(!file.exists(singlefile_galaxyPath)){ |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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130 error_message=paste("Cannot access the sample:",singlefile_sampleName,"located:",singlefile_galaxyPath,". Please, contact your administrator ... if you have one!") |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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131 print(error_message); stop(error_message) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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132 } |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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133 file.symlink(singlefile_galaxyPath,singlefile_sampleName) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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134 } |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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135 directory = "." |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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136 } |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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137 if(!is.null(zipfile) && (zipfile!="")) { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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138 if(!file.exists(zipfile)){ |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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139 error_message=paste("Cannot access the Zip file:",zipfile,". Please, contact your administrator ... if you have one!") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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140 print(error_message) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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141 stop(error_message) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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142 } |
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143 |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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144 #list all file in the zip file |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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145 #zip_files=unzip(zipfile,list=T)[,"Name"] |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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146 |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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147 #unzip |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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148 suppressWarnings(unzip(zipfile, unzip="unzip")) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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149 |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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150 #get the directory name |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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151 filesInZip=unzip(zipfile, list=T); |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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152 directories=unique(unlist(lapply(strsplit(filesInZip$Name,"/"), function(x) x[1]))); |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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153 directories=directories[!(directories %in% c("__MACOSX")) & file.info(directories)$isdir] |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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154 directory = "." |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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155 if (length(directories) == 1) directory = directories |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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156 |
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157 cat("files_root_directory\t",directory,"\n") |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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158 } |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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159 return (directory) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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160 } |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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161 |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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162 ##ADDITIONS FROM Y. Guitton |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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163 getBPC <- function(file,rtcor=NULL, ...) { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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164 object <- xcmsRaw(file) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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165 sel <- profRange(object, ...) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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166 cbind(if (is.null(rtcor)) object@scantime[sel$scanidx] else rtcor ,xcms:::colMax(object@env$profile[sel$massidx,sel$scanidx,drop=FALSE])) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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167 } |
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168 |
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169 getBPC2s <- function (files, xset = NULL, pdfname="BPCs.pdf", rt = c("raw","corrected"), scanrange=NULL) { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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170 require(xcms) |
1
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171 |
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172 #Verification for cdf files |
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173 stop=FALSE |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
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174 for(i in 1:length(files)){ |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
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175 extension <- unlist(strsplit(basename(files[i]),"\\."))[length(unlist(strsplit(basename(files[i]),"\\.")))] |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
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176 if(extension == "CDF" || extension == "cdf"){ |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
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177 stop = TRUE |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
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178 break |
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179 } |
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180 } |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
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181 if(stop){ |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
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182 error_message <- "You have a CDF file and there is an issue to resolve on them for chromatograms.... !" |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
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183 print(error_message) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
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184 stop(error_message) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
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185 } |
708ab9928a70
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
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186 |
0
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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187 #create sampleMetadata, get sampleMetadata and class |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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188 if(!is.null(xset)) { |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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189 #When files come from XCMS3 directly before metaMS |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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190 sampleMetadata <- xset@phenoData |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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191 } else { |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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192 #When files come from a zip directory with raw files before metaMS |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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193 sampleMetadata<-xcms:::phenoDataFromPaths(files) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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194 } |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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195 class<-unique(sampleMetadata[,"class"]) #create phenoData like table |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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196 classnames<-vector("list",length(class)) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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197 for (i in 1:length(class)){ |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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198 classnames[[i]]<-which( sampleMetadata[,"class"]==class[i]) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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199 } |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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200 |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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201 N <- dim(sampleMetadata)[1] |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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202 TIC <- vector("list",N) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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203 |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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204 for (j in 1:N) { |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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205 TIC[[j]] <- getBPC(files[j]) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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206 #good for raw |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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207 # seems strange for corrected |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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208 #errors if scanrange used in xcmsSetgeneration |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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209 if (!is.null(xcmsSet) && rt == "corrected"){ |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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210 rtcor <- xcmsSet@rt$corrected[[j]] |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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211 }else{ |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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212 rtcor <- NULL |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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213 } |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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214 TIC[[j]] <- getBPC(files[j],rtcor=rtcor) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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215 } |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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216 |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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217 pdf(pdfname,w=16,h=10) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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218 cols <- rainbow(N) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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219 lty = 1:N |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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220 pch = 1:N |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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221 #search for max x and max y in BPCs |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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222 xlim = range(sapply(TIC, function(x) range(x[,1]))) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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223 ylim = range(sapply(TIC, function(x) range(x[,2]))) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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224 ylim = c(-ylim[2], ylim[2]) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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225 |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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226 ##plot start |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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227 if (length(class)>2){ |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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228 for (k in 1:(length(class)-1)){ |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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229 for (l in (k+1):length(class)){ |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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230 cat(paste(class[k],"vs",class[l],sep=" ","\n")) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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231 plot(0, 0, type="n", xlim = xlim/60, ylim = ylim, main = paste("Base Peak Chromatograms \n","BPCs_",class[k]," vs ",class[l], sep=""), xlab = "Retention Time (min)", ylab = "BPC") |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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232 colvect<-NULL |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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233 for (j in 1:length(classnames[[k]])) { |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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234 tic <- TIC[[classnames[[k]][j]]] |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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235 # points(tic[,1]/60, tic[,2], col = cols[i], pch = pch[i], type="l") |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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236 points(tic[,1]/60, tic[,2], col = cols[classnames[[k]][j]], pch = pch[classnames[[k]][j]], type="l") |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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237 colvect<-append(colvect,cols[classnames[[k]][j]]) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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238 } |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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239 for (j in 1:length(classnames[[l]])) { |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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240 # i=class2names[j] |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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241 tic <- TIC[[classnames[[l]][j]]] |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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242 points(tic[,1]/60, -tic[,2], col = cols[classnames[[l]][j]], pch = pch[classnames[[l]][j]], type="l") |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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243 colvect<-append(colvect,cols[classnames[[l]][j]]) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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244 } |
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245 legend("topright",paste(gsub("(^.+)\\..*$","\\1",basename(files[c(classnames[[k]],classnames[[l]])]))), col = colvect, lty = lty, pch = pch) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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246 } |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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247 } |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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248 }#end if length >2 |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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249 |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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250 if (length(class)==2){ |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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251 k=1 |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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252 l=2 |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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253 colvect<-NULL |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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254 plot(0, 0, type="n", xlim = xlim/60, ylim = ylim, main = paste("Base Peak Chromatograms \n","BPCs_",class[k],"vs",class[l], sep=""), xlab = "Retention Time (min)", ylab = "BPC") |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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255 |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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256 for (j in 1:length(classnames[[k]])) { |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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257 tic <- TIC[[classnames[[k]][j]]] |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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258 # points(tic[,1]/60, tic[,2], col = cols[i], pch = pch[i], type="l") |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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259 points(tic[,1]/60, tic[,2], col = cols[classnames[[k]][j]], pch = pch[classnames[[k]][j]], type="l") |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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260 colvect<-append(colvect,cols[classnames[[k]][j]]) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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261 } |
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262 for (j in 1:length(classnames[[l]])) { |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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263 # i=class2names[j] |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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264 tic <- TIC[[classnames[[l]][j]]] |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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265 points(tic[,1]/60, -tic[,2], col = cols[classnames[[l]][j]], pch = pch[classnames[[l]][j]], type="l") |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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266 colvect<-append(colvect,cols[classnames[[l]][j]]) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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267 } |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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268 legend("topright",paste(gsub("(^.+)\\..*$","\\1",basename(files[c(classnames[[k]],classnames[[l]])]))), col = colvect, lty = lty, pch = pch) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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269 }#end length ==2 |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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270 |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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271 if (length(class)==1){ |
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272 k=1 |
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273 ylim = range(sapply(TIC, function(x) range(x[,2]))) |
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274 colvect<-NULL |
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275 plot(0, 0, type="n", xlim = xlim/60, ylim = ylim, main = paste("Base Peak Chromatograms \n","BPCs_",class[k], sep=""), xlab = "Retention Time (min)", ylab = "BPC") |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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276 |
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277 for (j in 1:length(classnames[[k]])) { |
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278 tic <- TIC[[classnames[[k]][j]]] |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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279 # points(tic[,1]/60, tic[,2], col = cols[i], pch = pch[i], type="l") |
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280 points(tic[,1]/60, tic[,2], col = cols[classnames[[k]][j]], pch = pch[classnames[[k]][j]], type="l") |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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281 colvect<-append(colvect,cols[classnames[[k]][j]]) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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282 } |
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283 legend("topright",paste(gsub("(^.+)\\..*$","\\1",basename(files[c(classnames[[k]])]))), col = colvect, lty = lty, pch = pch) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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284 }#end length ==1 |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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285 dev.off() |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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286 } |
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287 |
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288 getTIC <- function(file,rtcor=NULL) { |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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289 object <- xcmsRaw(file) |
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290 cbind(if (is.null(rtcor)) object@scantime else rtcor, rawEIC(object,mzrange=range(object@env$mz))$intensity) |
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291 } |
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292 |
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293 ## overlay TIC from all files in current folder or from xcmsSet, create pdf |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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294 getTIC2s <- function(files, xset=NULL, pdfname="TICs.pdf", rt=c("raw","corrected")) { |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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295 require(xcms) |
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296 |
1
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297 #Verification for cdf files |
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298 stop=FALSE |
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299 for(i in 1:length(files)){ |
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300 extension <- unlist(strsplit(basename(files[i]),"\\."))[length(unlist(strsplit(basename(files[i]),"\\.")))] |
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301 if(extension == "CDF" || extension == "cdf"){ |
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302 stop = TRUE |
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303 break |
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304 } |
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305 } |
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306 if(stop){ |
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307 error_message <- "You have a CDF file and there is an issue to resolve on them for chromatograms.... !" |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
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308 print(error_message) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
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309 stop(error_message) |
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310 } |
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311 |
0
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312 #create sampleMetadata, get sampleMetadata and class |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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313 if(!is.null(xset)){ |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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314 #When files come from XCMS3 before metaMS treatment |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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315 sampleMetadata<-xset@phenoData |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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316 } else { |
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317 #When files come from a zip directory with raw files before metaMS |
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318 sampleMetadata<-xcms:::phenoDataFromPaths(files) |
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319 } |
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320 class<-as.vector(levels(sampleMetadata[,"class"])) #create phenoData like table |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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321 classnames<-vector("list",length(class)) |
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322 for (i in 1:length(class)){ |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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323 classnames[[i]]<-which( sampleMetadata[,"class"]==class[i]) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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324 } |
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325 |
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326 N <- dim(sampleMetadata)[1] |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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327 TIC <- vector("list",N) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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328 |
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329 for (i in 1:N) { |
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330 cat(files[i],"\n") |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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331 if (!is.null(xcmsSet) && rt == "corrected") |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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332 rtcor <- xcmsSet@rt$corrected[[i]] |
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333 else |
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334 rtcor <- NULL |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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335 TIC[[i]] <- getTIC(files[i],rtcor=rtcor) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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336 } |
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337 |
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338 pdf(pdfname,w=16,h=10) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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339 cols <- rainbow(N) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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340 lty = 1:N |
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341 pch = 1:N |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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342 #search for max x and max y in TICs |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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343 xlim = range(sapply(TIC, function(x) range(x[,1]))) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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344 ylim = range(sapply(TIC, function(x) range(x[,2]))) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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345 ylim = c(-ylim[2], ylim[2]) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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346 |
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347 ##plot start |
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348 if (length(class)>2){ |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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349 for (k in 1:(length(class)-1)){ |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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350 for (l in (k+1):length(class)){ |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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351 print(paste(class[k],"vs",class[l],sep=" ")) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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352 plot(0, 0, type="n", xlim = xlim/60, ylim = ylim, main = paste("Total Ion Chromatograms \n","TICs_",class[k]," vs ",class[l], sep=""), xlab = "Retention Time (min)", ylab = "TIC") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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353 colvect<-NULL |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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354 for (j in 1:length(classnames[[k]])) { |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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355 tic <- TIC[[classnames[[k]][j]]] |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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356 # points(tic[,1]/60, tic[,2], col = cols[i], pch = pch[i], type="l") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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357 points(tic[,1]/60, tic[,2], col = cols[classnames[[k]][j]], pch = pch[classnames[[k]][j]], type="l") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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358 colvect<-append(colvect,cols[classnames[[k]][j]]) |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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parents:
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359 } |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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360 for (j in 1:length(classnames[[l]])) { |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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361 # i=class2names[j] |
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planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
362 tic <- TIC[[classnames[[l]][j]]] |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
363 points(tic[,1]/60, -tic[,2], col = cols[classnames[[l]][j]], pch = pch[classnames[[l]][j]], type="l") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
364 colvect<-append(colvect,cols[classnames[[l]][j]]) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
365 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
366 legend("topright",paste(gsub("(^.+)\\..*$","\\1",basename(files[c(classnames[[k]],classnames[[l]])]))), col = colvect, lty = lty, pch = pch) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
367 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
368 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
369 }#end if length >2 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
370 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
371 if (length(class)==2){ |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
372 k=1 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
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373 l=2 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
374 plot(0, 0, type="n", xlim = xlim/60, ylim = ylim, main = paste("Total Ion Chromatograms \n","TICs_",class[k],"vs",class[l], sep=""), xlab = "Retention Time (min)", ylab = "TIC") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
375 colvect<-NULL |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
376 for (j in 1:length(classnames[[k]])) { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
377 tic <- TIC[[classnames[[k]][j]]] |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
378 # points(tic[,1]/60, tic[,2], col = cols[i], pch = pch[i], type="l") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
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379 points(tic[,1]/60, tic[,2], col = cols[classnames[[k]][j]], pch = pch[classnames[[k]][j]], type="l") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
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380 colvect<-append(colvect,cols[classnames[[k]][j]]) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
381 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
382 for (j in 1:length(classnames[[l]])) { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
383 # i=class2names[j] |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
384 tic <- TIC[[classnames[[l]][j]]] |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
385 points(tic[,1]/60, -tic[,2], col = cols[classnames[[l]][j]], pch = pch[classnames[[l]][j]], type="l") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
386 colvect<-append(colvect,cols[classnames[[l]][j]]) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
387 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
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388 legend("topright",paste(gsub("(^.+)\\..*$","\\1",basename(files[c(classnames[[k]],classnames[[l]])]))), col = colvect, lty = lty, pch = pch) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
389 }#end length ==2 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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parents:
diff
changeset
|
390 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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parents:
diff
changeset
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391 if (length(class)==1){ |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
392 k=1 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
393 ylim = range(sapply(TIC, function(x) range(x[,2]))) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
394 plot(0, 0, type="n", xlim = xlim/60, ylim = ylim, main = paste("Total Ion Chromatograms \n","TICs_",class[k], sep=""), xlab = "Retention Time (min)", ylab = "TIC") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
395 colvect<-NULL |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
396 for (j in 1:length(classnames[[k]])) { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
397 tic <- TIC[[classnames[[k]][j]]] |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
398 # points(tic[,1]/60, tic[,2], col = cols[i], pch = pch[i], type="l") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
399 points(tic[,1]/60, tic[,2], col = cols[classnames[[k]][j]], pch = pch[classnames[[k]][j]], type="l") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
400 colvect<-append(colvect,cols[classnames[[k]][j]]) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
401 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
402 legend("topright",paste(gsub("(^.+)\\..*$","\\1",basename(files[c(classnames[[k]])]))), col = colvect, lty = lty, pch = pch) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
403 }#end length ==1 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
404 dev.off() |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
405 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
406 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
407 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
408 #Update by J.Saint-Vanne |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
409 ##addition for quality control of peak picking |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
410 #metaMS EIC and pspectra plotting option |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
411 #version 20190520 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
412 #only for Galaxy |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
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parents:
diff
changeset
|
413 plotUnknowns<-function(resGC, unkn="", DB=NULL, fileFrom=NULL){ |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
414 |
1
708ab9928a70
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
workflow4metabolomics
parents:
0
diff
changeset
|
415 #Verification for cdf files |
708ab9928a70
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
workflow4metabolomics
parents:
0
diff
changeset
|
416 stop=FALSE |
708ab9928a70
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
workflow4metabolomics
parents:
0
diff
changeset
|
417 for(i in 1:length(names(resGC$annotation))){ |
708ab9928a70
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
workflow4metabolomics
parents:
0
diff
changeset
|
418 extension <- unlist(strsplit(basename(names(resGC$annotation)[i]),"\\."))[length(unlist(strsplit(basename(names(resGC$annotation)[i]),"\\.")))] |
708ab9928a70
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
workflow4metabolomics
parents:
0
diff
changeset
|
419 if(extension == "CDF" || extension == "cdf"){ |
708ab9928a70
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
workflow4metabolomics
parents:
0
diff
changeset
|
420 stop = TRUE |
708ab9928a70
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
workflow4metabolomics
parents:
0
diff
changeset
|
421 break |
708ab9928a70
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
workflow4metabolomics
parents:
0
diff
changeset
|
422 } |
708ab9928a70
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
workflow4metabolomics
parents:
0
diff
changeset
|
423 } |
708ab9928a70
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
workflow4metabolomics
parents:
0
diff
changeset
|
424 if(stop){ |
708ab9928a70
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
workflow4metabolomics
parents:
0
diff
changeset
|
425 error_message <- "You have a CDF file and there is an issue to resolve on them for chromatograms.... !" |
708ab9928a70
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
workflow4metabolomics
parents:
0
diff
changeset
|
426 print(error_message) |
708ab9928a70
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
workflow4metabolomics
parents:
0
diff
changeset
|
427 stop(error_message) |
708ab9928a70
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
workflow4metabolomics
parents:
0
diff
changeset
|
428 } |
708ab9928a70
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 11bb57ea2b95649ae60bd451cb21432d117a93e2
workflow4metabolomics
parents:
0
diff
changeset
|
429 |
0
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
430 ##Annotation table each value is a pcgrp associated to the unknown |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
431 ##NOTE pcgrp index are different between xcmsSet and resGC due to filtering steps in metaMS |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
432 ##R. Wehrens give me some clues on that and we found a correction |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
433 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
434 #correction of annotation matrix due to pcgrp removal by quality check in runGCresult |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
435 #matrix of correspondance between an@pspectra and filtered pspectra from runGC |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
436 #Select only pspectra which correpond to them select in metaMS |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
437 # col1 = filtered spectra from runGC and col2 = an@spectra |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
438 allPCGRPs <-lapply(1:length(resGC$xset), |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
439 function(i) { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
440 an <- resGC$xset[[i]] |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
441 huhn <- an@pspectra[which(sapply(an@pspectra, length) >= |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
442 metaSetting(resGC$settings, |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
443 "DBconstruction.minfeat"))] |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
444 matCORR<-cbind(1:length(huhn), match(huhn, an@pspectra)) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
445 }) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
446 #Build a new annotation list with sampnames and pseudospectra number from xset |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
447 helpannotation <- list() |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
448 for(j in 1:length(resGC$xset)){ |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
449 helpannotation[[j]] <- resGC$annotation[[j]][1:2] |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
450 pspvector <- vector() |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
451 for(i in 1: nrow(helpannotation[[j]])){ |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
452 #Find corresponding pspec |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
453 psplink <- allPCGRPs[[j]][match(helpannotation[[j]][i,1],allPCGRPs[[j]]),2] |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
454 pspvector <- c(pspvector,psplink) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
455 #Change the annotation column into sampname column |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
456 if(helpannotation[[j]][i,2] < 0){ |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
457 #It's an unknown |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
458 new_name <- paste("Unknown",abs(as.integer(helpannotation[[j]][i,2]))) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
459 helpannotation[[j]][i,2] <- new_name |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
460 }else{ |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
461 #It has been found in local database |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
462 for(k in 1:length(DB)){ |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
463 if(helpannotation[[j]][i,2] == k){ |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
464 helpannotation[[j]][i,2] <- DB[[k]]$Name |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
465 break |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
466 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
467 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
468 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
469 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
470 helpannotation[[j]] <- cbind(helpannotation[[j]],pspvector) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
471 names(helpannotation)[j] <- names(resGC$annotation[j]) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
472 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
473 peaktable <- resGC$PeakTable |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
474 |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
475 par (mar=c(5, 4, 4, 2) + 0.1) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
476 #For each unknown |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
477 for (l in 1:length(unkn)){ |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
478 #recordPlot |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
479 perpage=3 #if change change layout also! |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
480 dev.new(width=21/2.54, height=29.7/2.54, file=paste("Unknown_",unkn[l],".pdf", sep="")) #A4 pdf |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
481 # par(mfrow=c(perpage,2)) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
482 layout(matrix(c(1,1,2,3,4,4,5,6,7,7,8,9), 6, 2, byrow = TRUE), widths=rep(c(1,1),perpage), heights=rep(c(1,5),perpage)) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
483 # layout.show(6) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
484 oma.saved <- par("oma") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
485 par(oma = rep.int(0, 4)) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
486 par(oma = oma.saved) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
487 o.par <- par(mar = rep.int(0, 4)) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
488 on.exit(par(o.par)) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
489 #For each sample |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
490 for (c in 1:length(resGC$xset)) { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
491 #get sample name |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
492 sampname<-basename(resGC$xset[[c]]@xcmsSet@filepaths) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
493 #remove .cdf, .mzXML filepattern |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
494 filepattern <- c("[Cc][Dd][Ff]", "[Nn][Cc]", "([Mm][Zz])?[Xx][Mm][Ll]", |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
495 "[Mm][Zz][Dd][Aa][Tt][Aa]", "[Mm][Zz][Mm][Ll]") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
496 filepattern <- paste(paste("\\.", filepattern, "$", sep = ""), collapse = "|") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
497 sampname<-gsub(filepattern, "",sampname) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
498 title1<-paste(peaktable[unkn[l],1],"from",sampname, sep = " ") |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
499 an<-resGC$xset[[c]] |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
500 if(fileFrom == "zipfile") { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
501 an@xcmsSet@filepaths <- paste0("./",an@xcmsSet@phenoData[,"class"],"/",basename(an@xcmsSet@filepaths)) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
502 }#else { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
503 #print(an@xcmsSet@filepaths) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
504 #an@xcmsSet@filepaths <- paste0("./",basename(an@xcmsSet@filepaths)) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
505 #} |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
506 #Find the good annotation for this sample |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
507 for(a in 1:length(helpannotation)){ |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
508 if(gsub(filepattern, "", names(helpannotation)[a]) == paste0("./",sampname)){ |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
509 #Find the unkn or the matched std in this sample |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
510 findunkn <- FALSE |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
511 for(r in 1:nrow(helpannotation[[a]])){ |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
512 if(helpannotation[[a]][r,"annotation"] == peaktable[unkn[l],1]){ |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
513 findunkn <- TRUE |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
514 pcgrp <- helpannotation[[a]][r,"pspvector"] |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
515 par (mar=c(0, 0, 0, 0) + 0.1) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
516 #Write title |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
517 plot.new() |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
518 box() |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
519 text(0.5, 0.5, title1, cex=2) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
520 par (mar=c(3, 2.5, 3, 1.5) + 0.1) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
521 #Window for EIC |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
522 plotEICs(an, pspec=pcgrp, maxlabel=2) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
523 #Window for pseudospectra |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
524 plotPsSpectrum(an, pspec=pcgrp, maxlabel=2) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
525 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
526 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
527 if(!findunkn) { |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
528 par (mar=c(0, 0, 0, 0) + 0.1) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
529 #Write title |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
530 plot.new() |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
531 box() |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
532 text(0.5, 0.5, title1, cex=2) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
533 #Window for EIC |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
534 plot.new() |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
535 box() |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
536 text(0.5, 0.5, "NOT FOUND", cex=2) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
537 #Window for pseudospectra |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
538 plot.new() |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
539 box() |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
|
540 text(0.5, 0.5, "NOT FOUND", cex=2) |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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541 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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diff
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542 break |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
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543 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
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544 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
parents:
diff
changeset
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545 } |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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diff
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546 graphics.off() |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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547 }#end for unkn[l] |
b60dc620bd14
planemo upload for repository https://github.com/workflow4metabolomics/metaMS commit 174a1713024f246c1485cbd75218577e89353522
workflow4metabolomics
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548 }#end function |