# HG changeset patch # User tomnl # Date 1531844283 14400 # Node ID 81c4fdfbcb5a199ce453b9f0167a92becc30beec # Parent afe116ad4a5b158b39be87403ed2136178c6bb2d planemo upload for repository https://github.com/computational-metabolomics/mspurity-galaxy commit a598583947118bd50cfe5ae12d955c20d6e502a6 diff -r afe116ad4a5b -r 81c4fdfbcb5a assess_purity_msms.xml --- a/assess_purity_msms.xml Thu Jun 14 09:08:10 2018 -0400 +++ b/assess_purity_msms.xml Tue Jul 17 12:18:03 2018 -0400 @@ -1,4 +1,4 @@ - + Assess the precursor ion purity for fragmentation spectra acquired from either a LC-MS/MS or DI-MS/MS (MSn) experiment diff -r afe116ad4a5b -r 81c4fdfbcb5a frag4feature.R --- a/frag4feature.R Thu Jun 14 09:08:10 2018 -0400 +++ b/frag4feature.R Tue Jul 17 12:18:03 2018 -0400 @@ -3,7 +3,7 @@ library(xcms) print(sessionInfo()) -xset_pa_filename_fix <- function(opt, pa, xset){ +xset_pa_filename_fix <- function(opt, pa, xset=NULL){ if (!is.null(opt$mzML_files) && !is.null(opt$galaxy_names)){ @@ -26,19 +26,22 @@ pa@puritydf$filename <- basename(pa@fileList[match(pa@puritydf$filename, old_filenames)]) pa@grped_df$filename <- basename(pa@fileList[match(pa@grped_df$filename, old_filenames)]) } - print(pa@fileList) - print(xset@filepaths) + print(pa@fileList) + + if(!is.null(xset)){ + + print(xset@filepaths) - if(!all(basename(pa@fileList)==basename(xset@filepaths))){ - if(!all(names(pa@fileList)==basename(xset@filepaths))){ - print('FILELISTS DO NOT MATCH') - message('FILELISTS DO NOT MATCH') - quit(status = 1) - }else{ - xset@filepaths <- unname(pa@fileList) - } - } - + if(!all(basename(pa@fileList)==basename(xset@filepaths))){ + if(!all(names(pa@fileList)==basename(xset@filepaths))){ + print('FILELISTS DO NOT MATCH') + message('FILELISTS DO NOT MATCH') + quit(status = 1) + }else{ + xset@filepaths <- unname(pa@fileList) + } + } + } return(list(pa, xset)) } @@ -56,12 +59,15 @@ make_option("--cores", default=4), make_option("--mzML_files", type="character"), make_option("--galaxy_names", type="character"), - make_option("--grp_peaklist", type="character") + make_option("--grp_peaklist", type="character"), + make_option("--use_group", action="store_true") ) # store options opt<- parse_args(OptionParser(option_list=option_list)) +print(opt) + loadRData <- function(rdata_path, name){ #loads an RData file, and returns the named xset object if it is there load(rdata_path) @@ -111,10 +117,19 @@ createDB = TRUE } +if(is.null(opt$use_group)){ + fix <- xset_pa_filename_fix(opt, pa, xset) + pa <- fix[[1]] + xset <- fix[[2]] + use_group=FALSE +}else{ + # if are only aligning to the group not eah file we do not need to align the files between the xset and pa object + print('use_group') + fix <- xset_pa_filename_fix(opt, pa) + pa <- fix[[1]] + use_group=TRUE +} -fix <- xset_pa_filename_fix(opt, pa, xset) -pa <- fix[[1]] -xset <- fix[[2]] if(is.null(opt$grp_peaklist)){ grp_peaklist = NA @@ -130,7 +145,7 @@ pa <- msPurity::frag4feature(pa=pa, xset=xset, ppm=opt$ppm, plim=opt$plim, intense=opt$mostIntense, convert2RawRT=convert2RawRT, db_name='alldata.sqlite', out_dir=opt$out_dir, grp_peaklist=grp_peaklist, - create_db=createDB) + create_db=createDB, use_group=use_group) save(pa, file=file.path(opt$out_dir, 'frag4feature.RData')) diff -r afe116ad4a5b -r 81c4fdfbcb5a macros.xml --- a/macros.xml Thu Jun 14 09:08:10 2018 -0400 +++ b/macros.xml Tue Jul 17 12:18:03 2018 -0400 @@ -2,7 +2,7 @@ - bioconductor-mspurity + bioconductor-mspurity diff -r afe116ad4a5b -r 81c4fdfbcb5a test-data/assess_purity_msms_output_LCMSMS1.tsv --- a/test-data/assess_purity_msms_output_LCMSMS1.tsv Thu Jun 14 09:08:10 2018 -0400 +++ b/test-data/assess_purity_msms_output_LCMSMS1.tsv Tue Jul 17 12:18:03 2018 -0400 @@ -1,830 +1,830 @@ -"pid" "fileid" "seqNum" "acquisitionNum" "precursorIntensity" "precursorMZ" "precursorRT" "precursorScanNum" "id" "filename" "precursorNearest" "seqNum" "aMz" "aPurity" "apkNm" "iMz" "iPurity" "ipkNm" "inPkNm" "inPurity" -1 "1" 7 7 2338044.25 391.283841833865 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1 1 1 +813 "1" 981 981 2197110.5 537.168354555235 131.936568 978 981 "dataset_9.dat" 132.379302 978 981 NA 0 NA NA 0 NA NA 0 +814 "1" 982 982 6986065 241.154271494938 131.936568 978 982 "dataset_9.dat" 132.47304 984 982 241.154266357422 1 1 241.154266357422 1 1 1 1 +815 "1" 983 983 202176 409.17 131.936568 978 983 "dataset_9.dat" 132.567798 984 983 409.170837402344 0.871738208530276 2 409.170837402344 0.871738208530276 2 2 0.884648151922212 +816 "1" 985 985 3128515 215.138771219374 132.71007 984 985 "dataset_9.dat" 132.9807 984 985 215.138793945312 1 1 215.138793945312 1 1 1 1 +817 "1" 986 986 3218578.75 334.19670553683 132.71007 984 986 "dataset_9.dat" 133.07541 984 986 334.196746826172 0.926246562183373 2 334.196746826172 0.926246562183373 2 1 0.950831041455582 +818 "1" 987 987 2338164 391.283610514295 132.71007 984 987 "dataset_9.dat" 133.170168 984 987 391.283660888672 1 1 391.283660888672 1 1 1 1 +819 "1" 988 988 2184468.25 290.17 132.71007 984 988 "dataset_9.dat" 133.263768 990 988 290.170593261719 1 1 290.170593261719 1 1 1 1 +820 "1" 989 989 1960551.25 356.157702076678 132.71007 984 989 "dataset_9.dat" 133.358538 990 989 356.157745361328 0.738759984327311 3 356.157745361328 0.738759984327311 3 3 0.735813941108667 +821 "1" 991 991 2031393.5 304.186232352971 133.503804 990 991 "dataset_9.dat" 133.774308 990 991 304.186279296875 0.909007498607307 2 304.186279296875 0.909007498607307 2 2 0.911376543536852 +822 "1" 992 992 1841302.125 340.183823206705 133.503804 990 992 "dataset_9.dat" 133.86903 990 992 340.183868408203 0.921859692577257 2 340.183868408203 0.921859692577257 2 2 0.929077630476246 +823 "1" 993 993 1325456.625 389.2 133.503804 990 993 "dataset_9.dat" 133.963806 990 993 389.202545166016 1 1 389.202545166016 1 1 1 1 +824 "1" 994 994 1091136.25 342.14 133.503804 990 994 "dataset_9.dat" 134.058522 996 994 342.142120361328 1 1 342.142120361328 1 1 1 1 +825 "1" 995 995 997170.5625 483.314830443476 133.503804 990 995 "dataset_9.dat" 134.1543 996 995 483.31494140625 0.706612336062495 3 483.31494140625 0.706612336062495 3 3 0.711714458623578 +826 "1" 997 997 3670711.25 269.16 134.305698 996 997 "dataset_9.dat" 134.57631 996 997 269.087707519531 0.504195818495762 3 269.087707519531 0.504195818495762 3 3 0.504195818495762 +827 "1" 998 998 96664.6484375 575.124300805729 134.305698 996 998 "dataset_9.dat" 134.673036 996 998 NA 0 NA NA 0 NA NA 0 +828 "1" 999 999 71747.3984375 118.08638548293 134.305698 996 999 "dataset_9.dat" 134.765052 996 999 118.086380004883 1 1 118.086380004883 1 1 1 1 +829 "1" 1000 1000 1000603.0625 359.228373720717 134.305698 996 1000 "dataset_9.dat" 134.859774 996 1000 359.228363037109 0.929710258388609 2 359.228363037109 0.929710258388609 2 2 0.929710258388609 diff -r afe116ad4a5b -r 81c4fdfbcb5a test-data/file01.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/file01.msp Tue Jul 17 12:18:03 2018 -0400 @@ -0,0 +1,64 @@ +NAME: 1-1-1483 +PRECURSORMZ: 70.0658950805664 +Comment: +Num Peaks: 8 +50.4781379699707 3487.4296875 +51.0193099975586 3390.96948242188 +53.0031509399414 10011.958984375 +53.5898513793945 4252.7880859375 +54.3787727355957 3541.5107421875 +69.0455169677734 9650.0107421875 +70.0660934448242 37168.609375 +82.9910659790039 4077.36694335938 + +NAME: 2-1-1823 +PRECURSORMZ: 72.0815277099609 +Comment: +Num Peaks: 6 +51.773567199707 818.313903808594 +54.0346794128418 1247.91137695312 +54.6847991943359 967.616882324219 +56.050350189209 1780.01037597656 +58.4994125366211 975.196228027344 +72.0814056396484 1660.50390625 + +NAME: 2-1-1857 +PRECURSORMZ: 72.08154296875 +Comment: +Num Peaks: 4 +56.0504341125488 1838.78173828125 +59.9103507995605 701.556762695312 +63.7723731994629 650.224975585938 +72.0814590454102 760.228637695312 + +NAME: 5-1-1606 +PRECURSORMZ: 76.0400390625 +Comment: +Num Peaks: 4 +53.2376174926758 3224.35571289062 +60.3291244506836 3193.19482421875 +73.7529830932617 3305.61401367188 +82.5309600830078 2965.41772460938 + +NAME: 9-1-177 +PRECURSORMZ: 79.0218658447266 +Comment: +Num Peaks: 7 +53.6282501220703 15316.7431640625 +59.967342376709 251727.734375 +61.0115814208984 80113.8046875 +62.9908714294434 93065.1015625 +63.9986305236816 950876.9375 +79.0219345092773 33032.984375 +95.4936447143555 13826.033203125 + +NAME: 9-1-184 +PRECURSORMZ: 79.0218811035156 +Comment: +Num Peaks: 5 +59.1125831604004 67799.1953125 +59.9673652648926 345613.1875 +62.9906845092773 117693.296875 +63.9986686706543 1585970.25 +80.5974655151367 66719.4609375 + diff -r afe116ad4a5b -r 81c4fdfbcb5a test-data/file02.msp --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/file02.msp Tue Jul 17 12:18:03 2018 -0400 @@ -0,0 +1,60 @@ +NAME: 9-1-212 +PRECURSORMZ: 79.0218887329102 +Comment: +Num Peaks: 12 +53.1700401306152 2441.47143554688 +55.1893730163574 2006.07958984375 +58.9013671875 2539.39086914062 +59.9673500061035 13423.1376953125 +61.0115776062012 4831.0986328125 +62.9908828735352 3668.52905273438 +63.9986190795898 54386.6640625 +73.8388671875 2330.30126953125 +78.5768051147461 2563.25 +79.0221328735352 2581.44604492188 +96.8009872436523 2530.70141601562 +99.6652908325195 2961.3095703125 + +NAME: 11-1-1284 +PRECURSORMZ: 79.9903564453125 +Comment: +Num Peaks: 3 +51.6917915344238 584.212829589844 +53.0398750305176 649.807922363281 +97.3154754638672 596.341003417969 + +NAME: 19-1-1497 +PRECURSORMZ: 86.060661315918 +Comment: +Num Peaks: 4 +53.0031318664551 9658.7939453125 +53.1939277648926 1998.81518554688 +80.3447494506836 2044.23645019531 +101.307479858398 2181.85522460938 + +NAME: 19-1-1498 +PRECURSORMZ: 86.0606307983398 +Comment: +Num Peaks: 11 +52.6782836914062 1061.12646484375 +53.0032196044922 15176.8583984375 +53.1121788024902 1193.6044921875 +53.9984169006348 2790.28930664062 +54.0287094116211 999.250427246094 +56.7024726867676 1171.42797851562 +69.0346069335938 1878.03894042969 +72.9083633422852 1256.455078125 +74.0740356445312 1324.07055664062 +80.5324630737305 1329.61022949219 +91.0167770385742 1362.0029296875 + +NAME: 19-1-1500 +PRECURSORMZ: 86.0606536865234 +Comment: +Num Peaks: 5 +53.0031509399414 29580.330078125 +55.3490409851074 4989.64990234375 +61.990592956543 4089.9619140625 +63.2290992736816 4168.97412109375 +67.6647109985352 5392.48779296875 + diff -r afe116ad4a5b -r 81c4fdfbcb5a test-data/frag4feature.rdata Binary file test-data/frag4feature.rdata has changed diff -r afe116ad4a5b -r 81c4fdfbcb5a test-data/frag4feature_output.tsv --- a/test-data/frag4feature_output.tsv Thu Jun 14 09:08:10 2018 -0400 +++ b/test-data/frag4feature_output.tsv Tue Jul 17 12:18:03 2018 -0400 @@ -1,324 +1,324 @@ -"grpid" "mz" "mzmin" "mzmax" "rt" "rtmin" "rtmax" "into" "intf" "maxo" "maxf" "i" "sn" "sample" "cid" "filename" "precurMtchID" "precurMtchScan" "precurMtchRT" "precurMtchMZ" "precurMtchPPM" "inPurity" "pid" -"12" 112.050766766484 112.050651550293 112.087196350098 67.47903 55.2769038 80.361672 36223791.266206 133522503.549415 7158012.5 8555976.39592391 1 21.054952458659 1 9 "dataset_32.dat" 466 462 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