# HG changeset patch # User lecorguille # Date 1490973587 14400 # Node ID fce12d692a41110ead9b8b40a80463b5934c50e0 # Parent 59bdfc86240834fc75409d02597f004bbbfec40e planemo upload commit 2e3fcb07e9ff59974eaec8f868a9e78a63a89219 diff -r 59bdfc862408 -r fce12d692a41 CAMERA.r --- a/CAMERA.r Thu Mar 30 09:02:20 2017 -0400 +++ b/CAMERA.r Fri Mar 31 11:19:47 2017 -0400 @@ -144,7 +144,7 @@ listOFlistArgumentsP=listOFlistArgumentsP,listOFlistArgumentsN=listOFlistArgumentsN, diffrepP=diffrepP,diffrepN=diffrepN, pos=listArguments[["pos"]],tol=listArguments[["tol"]],ruleset=listArguments[["ruleset"]],keep_meta=listArguments[["keep_meta"]], - intval=listArguments[["intval"]], convertRTMinute=listArguments[["convertRTMinute"]], numDigitsMZ=listArguments[["numDigitsMZ"]], numDigitsRT=listArguments[["numDigitsRT"]], + convertRTMinute=listArguments[["convertRTMinute"]], numDigitsMZ=listArguments[["numDigitsMZ"]], numDigitsRT=listArguments[["numDigitsRT"]], variableMetadataOutput=variableMetadataOutput ) } diff -r 59bdfc862408 -r fce12d692a41 abims_CAMERA_annotateDiffreport.xml --- a/abims_CAMERA_annotateDiffreport.xml Thu Mar 30 09:02:20 2017 -0400 +++ b/abims_CAMERA_annotateDiffreport.xml Fri Mar 31 11:19:47 2017 -0400 @@ -25,26 +25,17 @@ sigma $groupfwhm.sigma perfwhm $groupfwhm.perfwhm + ## findGeneral + ppm $findgeneral.ppm + mzabs $findgeneral.mzabs + ## findIsotopes maxcharge $findisotopes.maxcharge maxiso $findisotopes.maxiso minfrac $findisotopes.minfrac - ## General - ppm $general.ppm - mzabs $general.mzabs - max_peaks $general.max_peaks - - quick $quick_block.quick - #if $quick_block.quick == "FALSE" - ## findadducts - polarity $quick_block.findadducts.polarity - #if $quick_block.findadducts.rules_block.rules_select == "FALSE" - multiplier $quick_block.findadducts.rules_block.multiplier - #else - rules $quick_block.findadducts.rules_block.rules - #end if + #if $quick_block.quick == "FALSE": ## groupcorr cor_eic_th $quick_block.groupcorr.cor_eic_th @@ -53,6 +44,15 @@ calcCiS $quick_block.groupcorr.calcCiS calcIso $quick_block.groupcorr.calcIso calcCaS $quick_block.groupcorr.calcCaS + + ## findadducts + polarity $quick_block.findadducts.polarity + max_peaks $quick_block.findadducts.max_peaks + #if $quick_block.findadducts.rules_block.rules_select == "FALSE": + multiplier $quick_block.findadducts.rules_block.multiplier + #else + rules $quick_block.findadducts.rules_block.rules + #end if #end if #if $diffreport.options.option == "show": @@ -79,34 +79,47 @@ -
+
-
+
+ + +
+ +
-
- - - -
- -
+ +
+ + + + + + + + + +
+ +
+ @@ -120,17 +133,6 @@
-
- - - - - - - - - -
@@ -139,7 +141,7 @@ -
+
@@ -171,11 +173,15 @@ + (quick_block.quick == "FALSE") + + (quick_block.quick == "TRUE") + @@ -185,16 +191,7 @@ - - -
- - - - - -
-
+ @@ -202,16 +199,7 @@ - - -
- - - - - -
-
+ @@ -220,7 +208,7 @@ - +
diff -r 59bdfc862408 -r fce12d692a41 lib.r --- a/lib.r Thu Mar 30 09:02:20 2017 -0400 +++ b/lib.r Fri Mar 31 11:19:47 2017 -0400 @@ -157,7 +157,7 @@ } -combinexsAnnos_function <- function(xaP, xaN, listOFlistArgumentsP,listOFlistArgumentsN, diffrepP=NULL,diffrepN=NULL,pos=TRUE,tol=2,ruleset=NULL,keep_meta=TRUE, intval="into", convertRTMinute=F, numDigitsMZ=0, numDigitsRT=0, variableMetadataOutput="variableMetadata.tsv"){ +combinexsAnnos_function <- function(xaP, xaN, listOFlistArgumentsP,listOFlistArgumentsN, diffrepP=NULL,diffrepN=NULL,pos=TRUE,tol=2,ruleset=NULL,keep_meta=TRUE, convertRTMinute=F, numDigitsMZ=0, numDigitsRT=0, variableMetadataOutput="variableMetadata.tsv"){ #Load the two Rdata to extract the xset objects from positive and negative mode cat("\tObject xset from positive mode\n") @@ -192,7 +192,7 @@ mode="pos. Mode" } - peakList=getPeaklist(xa,intval=intval) + peakList=getPeaklist(xa) peakList=cbind(groupnames(xa@xcmsSet),peakList); colnames(peakList)[1] = c("name"); variableMetadata=cbind(peakList, cAnnot[, c("isotopes", "adduct", "pcgroup",mode)]); variableMetadata=variableMetadata[,!(colnames(variableMetadata) %in% c(sampnames(xa@xcmsSet)))] diff -r 59bdfc862408 -r fce12d692a41 macros.xml --- a/macros.xml Thu Mar 30 09:02:20 2017 -0400 +++ b/macros.xml Fri Mar 31 11:19:47 2017 -0400 @@ -107,7 +107,7 @@
-
+
@@ -127,7 +127,7 @@ - +
@@ -139,6 +139,12 @@
+ + + + + + .. class:: infomark diff -r 59bdfc862408 -r fce12d692a41 test-data/faahKO.xset.group.retcor.group.fillPeaks.annotate.variableMetadata.tsv --- a/test-data/faahKO.xset.group.retcor.group.fillPeaks.annotate.variableMetadata.tsv Thu Mar 30 09:02:20 2017 -0400 +++ b/test-data/faahKO.xset.group.retcor.group.fillPeaks.annotate.variableMetadata.tsv Fri Mar 31 11:19:47 2017 -0400 @@ -1,8158 +1,8158 @@ name namecustom mz mzmin mzmax rt rtmin rtmax npeaks KO WT isotopes adduct pcgroup fold tstat pvalue -M200T2874 M200.1T47.9 200.100006103516 200.100006103516 200.100006103516 47.8944650465364 47.8944650465364 47.8944650465364 1 1 0 4758 4.65085295060662 -1.06493655910147 0.479605513245819 -M200T3877 M200.2T64.6 200.199996948242 200.199996948242 200.199996948242 64.612093192559 64.612093192559 64.612093192559 1 1 0 2728 9.88436970273782 -2.25887629759232 0.240554009337641 -M200T3676 M200.2T61.3 200.199996948242 200.199996948242 200.199996948242 61.2701429122315 61.2701429122315 61.2701429122315 1 0 1 3702 Inf 4.64698353395969 0.13493854409364 -M200T3486 M200.2T58.1 200.199996948242 200.199996948242 200.199996948242 58.0952197061014 58.0952197061014 58.0952197061014 1 1 0 1771 Inf -1 0.5 -M200T3529 M200.2T58.8 200.199996948242 200.199996948242 200.199996948242 58.8194456415545 58.8194456415545 58.8194456415545 1 0 1 370 Inf 1 0.5 +M200T2874 M200.1T47.9 200.100006103516 200.100006103516 200.100006103516 47.8944650465364 47.8944650465364 47.8944650465364 1 1 0 133 4.65085295060662 -1.06493655910147 0.479605513245819 +M200T3877 M200.2T64.6 200.199996948242 200.199996948242 200.199996948242 64.612093192559 64.612093192559 64.612093192559 1 1 0 55 9.88436970273782 -2.25887629759232 0.240554009337641 +M200T3676 M200.2T61.3 200.199996948242 200.199996948242 200.199996948242 61.2701429122315 61.2701429122315 61.2701429122315 1 0 1 89 Inf 4.64698353395969 0.13493854409364 +M200T3486 M200.2T58.1 200.199996948242 200.199996948242 200.199996948242 58.0952197061014 58.0952197061014 58.0952197061014 1 1 0 31 Inf -1 0.5 +M200T3529 M200.2T58.8 200.199996948242 200.199996948242 200.199996948242 58.8194456415545 58.8194456415545 58.8194456415545 1 0 1 1 Inf 1 0.5 M200T3184 M200.2T53.1 200.199996948242 200.199996948242 200.199996948242 53.0741227792108 53.0741227792108 53.0741227792108 1 1 0 40 Inf -1 0.5 -M200T3817 M200.3T63.6 200.300003051758 200.300003051758 200.300003051758 63.6095503993271 63.6095503993271 63.6095503993271 1 0 1 2375 Inf 1 0.5 -M200T3978 M200.3T66.3 200.300003051758 200.300003051758 200.300003051758 66.2933347129474 66.2933347129474 66.2933347129474 1 0 1 1981 Inf 1 0.5 -M201T3544 M200.8T59.1 200.800003051758 200.800003051758 200.800003051758 59.0600521059129 59.0600521059129 59.0600521059129 1 1 0 2331 Inf -1 0.5 +M200T3817 M200.3T63.6 200.300003051758 200.300003051758 200.300003051758 63.6095503993271 63.6095503993271 63.6095503993271 1 0 1 46 Inf 1 0.5 +M200T3978 M200.3T66.3 200.300003051758 200.300003051758 200.300003051758 66.2933347129474 66.2933347129474 66.2933347129474 1 0 1 36 Inf 1 0.5 +M201T3544 M200.8T59.1 200.800003051758 200.800003051758 200.800003051758 59.0600521059129 59.0600521059129 59.0600521059129 1 1 0 44 Inf -1 0.5 M201T4063 M200.8T67.7 200.800003051758 200.800003051758 200.800003051758 67.7094807306269 67.7094807306269 67.7094807306269 1 0 1 213 Inf 1.37734161966442 0.399789013602801 -M201T3783 M200.8T63.1 200.800003051758 200.800003051758 200.800003051758 63.0552323830999 63.0552323830999 63.0552323830999 1 0 1 3662 Inf 1 0.5 -M201T3274 M200.9T54.6 200.900009155273 200.900009155273 200.900009155273 54.565562819362 54.565562819362 54.565562819362 1 0 1 5027 4.70644940219791 2.59368058676224 0.122082365514126 -M201T2556 M200.9T42.6 200.900009155273 200.900009155273 200.900009155273 42.5984162432725 42.5984162432725 42.5984162432725 1 1 0 3065 Inf -1 0.5 -M201T3626 M200.9T60.4 200.900009155273 200.900009155273 200.900009155273 60.4324998003135 60.4324998003135 60.4324998003135 1 0 1 1600 3.34419119144363 1.11702356726728 0.408252476299869 +M201T3783 M200.8T63.1 200.800003051758 200.800003051758 200.800003051758 63.0552323830999 63.0552323830999 63.0552323830999 1 0 1 88 Inf 1 0.5 +M201T3274 M200.9T54.6 200.900009155273 200.900009155273 200.900009155273 54.565562819362 54.565562819362 54.565562819362 1 0 1 145 4.70644940219791 2.59368058676224 0.122082365514126 +M201T2556 M200.9T42.6 200.900009155273 200.900009155273 200.900009155273 42.5984162432725 42.5984162432725 42.5984162432725 1 1 0 65 Inf -1 0.5 +M201T3626 M200.9T60.4 200.900009155273 200.900009155273 200.900009155273 60.4324998003135 60.4324998003135 60.4324998003135 1 0 1 26 3.34419119144363 1.11702356726728 0.408252476299869 M201T3138 M201.1T52.3 201.100006103516 201.100006103516 201.100006103516 52.3059069442773 52.3059069442773 52.3059069442773 1 1 0 67 3.24641816551149 -0.824914731473309 0.555087522533288 -M201T3509 M201.2T58.5 201.199996948242 201.199996948242 201.199996948242 58.489427289443 58.489427289443 58.489427289443 1 1 0 4513 Inf -1.43344416094946 0.387782408900977 -M201T4066 M201.2T67.8 201.199996948242 201.199996948242 201.199996948242 67.7620137906804 67.7620137906804 67.7620137906804 1 0 1 3859 3.13885706983073 0.938510278186573 0.508748560086896 -M201T3687 M201.2T61.5 201.199996948242 201.199996948242 201.199996948242 61.4531553385096 61.4531553385096 61.4531553385096 1 0 1 573 Inf 1 0.5 -M201T3998 M201.2T66.6 201.199996948242 201.199996948242 201.199996948242 66.6322657418973 66.6322657418973 66.6322657418973 1 0 1 6148 Inf 1 0.5 -M201T3799 M201.2T63.3 201.199996948242 201.199996948242 201.199996948242 63.3109132648164 63.3109132648164 63.3109132648164 1 0 1 2829 Inf 1.48072712698114 0.378143149183639 -M201T3936 M201.3T65.6 201.300003051758 201.300003051758 201.300003051758 65.6072513111386 65.6072513111386 65.6072513111386 1 0 1 4130 Inf 1 0.5 -M201T4037 M201.3T67.3 201.300003051758 201.300003051758 201.300003051758 67.2818438258993 67.2818438258993 67.2818438258993 1 0 1 3747 Inf 1 0.5 +M201T3509 M201.2T58.5 201.199996948242 201.199996948242 201.199996948242 58.489427289443 58.489427289443 58.489427289443 1 1 0 119 Inf -1.43344416094946 0.387782408900977 +M201T4066 M201.2T67.8 201.199996948242 201.199996948242 201.199996948242 67.7620137906804 67.7620137906804 67.7620137906804 1 0 1 96 3.13885706983073 0.938510278186573 0.508748560086896 +M201T3687 M201.2T61.5 201.199996948242 201.199996948242 201.199996948242 61.4531553385096 61.4531553385096 61.4531553385096 1 0 1 5 Inf 1 0.5 +M201T3998 M201.2T66.6 201.199996948242 201.199996948242 201.199996948242 66.6322657418973 66.6322657418973 66.6322657418973 1 0 1 284 Inf 1 0.5 +M201T3799 M201.2T63.3 201.199996948242 201.199996948242 201.199996948242 63.3109132648164 63.3109132648164 63.3109132648164 1 0 1 58 Inf 1.48072712698114 0.378143149183639 +M201T3936 M201.3T65.6 201.300003051758 201.300003051758 201.300003051758 65.6072513111386 65.6072513111386 65.6072513111386 1 0 1 107 Inf 1 0.5 +M201T4037 M201.3T67.3 201.300003051758 201.300003051758 201.300003051758 67.2818438258993 67.2818438258993 67.2818438258993 1 0 1 92 Inf 1 0.5 M201T4155 M201.3T69.3 201.300003051758 201.300003051758 201.300003051758 69.2512124838132 69.2512124838132 69.2512124838132 1 1 0 306 Inf -1 0.5 -M201T3883 M201.3T64.7 201.300003051758 201.300003051758 201.300003051758 64.7098459836957 64.7098459836957 64.7098459836957 1 1 0 2221 2.04791935898759 -0.459809553421658 0.705094466870333 -M202T3855 M201.7T64.2 201.699996948242 201.699996948242 201.699996948242 64.2440154526799 64.2440154526799 64.2440154526799 1 1 0 1344 Inf -1 0.5 -M202T4020 M201.7T67 201.699996948242 201.699996948242 201.699996948242 67.000147311071 67.000147311071 67.000147311071 1 0 1 5565 Inf 1 0.5 +M201T3883 M201.3T64.7 201.300003051758 201.300003051758 201.300003051758 64.7098459836957 64.7098459836957 64.7098459836957 1 1 0 41 2.04791935898759 -0.459809553421658 0.705094466870333 +M202T3855 M201.7T64.2 201.699996948242 201.699996948242 201.699996948242 64.2440154526799 64.2440154526799 64.2440154526799 1 1 0 21 Inf -1 0.5 +M202T4020 M201.7T67 201.699996948242 201.699996948242 201.699996948242 67.000147311071 67.000147311071 67.000147311071 1 0 1 185 Inf 1 0.5 M202T3301 M201.8T55 201.800003051758 201.800003051758 201.800003051758 55.0086965617651 55.0086965617651 55.0086965617651 1 1 0 167 13.5888040248194 -0.92391166847019 0.523834925787676 -M202T4069 M201.8T67.8 201.800003051758 201.800003051758 201.800003051758 67.814545573438 67.814545573438 67.814545573438 1 0 1 3855 1.46317572696137 0.26134843148585 0.82108177639863 -M202T3280 M201.8T54.7 201.800003051758 201.800003051758 201.800003051758 54.6696366419523 54.6696366419523 54.6696366419523 1 1 0 1230 Inf -1 0.5 -M202T3321 M201.8T55.4 201.800003051758 201.800003051758 201.800003051758 55.3505595148053 55.3505595148053 55.3505595148053 1 1 0 1132 1.25259058097557 -0.185992042105706 0.876608140813492 -M202T3171 M201.8T52.8 201.800003051758 201.800003051758 201.800003051758 52.8461856331342 52.8461856331342 52.8461856331342 1 1 0 763 Inf -1 0.5 -M202T3763 M201.8T62.7 201.800003051758 201.800003051758 201.800003051758 62.7118680963244 62.7118680963244 62.7118680963244 1 0 1 961 Inf 1 0.5 -M202T3377 M201.8T56.3 201.800003051758 201.800003051758 201.800003051758 56.2858378510571 56.2858378510571 56.2858378510571 1 1 0 1546 Inf -1 0.5 +M202T4069 M201.8T67.8 201.800003051758 201.800003051758 201.800003051758 67.814545573438 67.814545573438 67.814545573438 1 0 1 96 1.46317572696137 0.26134843148585 0.82108177639863 +M202T3280 M201.8T54.7 201.800003051758 201.800003051758 201.800003051758 54.6696366419523 54.6696366419523 54.6696366419523 1 1 0 18 Inf -1 0.5 +M202T3321 M201.8T55.4 201.800003051758 201.800003051758 201.800003051758 55.3505595148053 55.3505595148053 55.3505595148053 1 1 0 16 1.25259058097557 -0.185992042105706 0.876608140813492 +M202T3171 M201.8T52.8 201.800003051758 201.800003051758 201.800003051758 52.8461856331342 52.8461856331342 52.8461856331342 1 1 0 8 Inf -1 0.5 +M202T3763 M201.8T62.7 201.800003051758 201.800003051758 201.800003051758 62.7118680963244 62.7118680963244 62.7118680963244 1 0 1 13 Inf 1 0.5 +M202T3377 M201.8T56.3 201.800003051758 201.800003051758 201.800003051758 56.2858378510571 56.2858378510571 56.2858378510571 1 1 0 25 Inf -1 0.5 M202T3269 M201.9T54.5 201.900009155273 201.900009155273 201.900009155273 54.4789594636791 54.4789594636791 54.4789594636791 1 1 0 174 1.53676472088363 -0.358025207792609 0.766129884635396 -M202T4141 M201.9T69 201.900009155273 201.900009155273 201.900009155273 69.0143366635432 69.0143366635432 69.0143366635432 1 0 1 4203 Inf 1 0.5 -M202T4033 M201.9T67.2 201.900009155273 201.900009155273 201.900009155273 67.2129508923125 67.2129508923125 67.2129508923125 1 1 0 3746 Inf -1 0.5 -M202T3895 M201.9T64.9 201.900009155273 201.900009155273 201.900009155273 64.9180137260762 64.9180137260762 64.9180137260762 1 1 0 4896 2.84133481906798 0.636484929754717 0.633176678956428 +M202T4141 M201.9T69 201.900009155273 201.900009155273 201.900009155273 69.0143366635432 69.0143366635432 69.0143366635432 1 0 1 110 Inf 1 0.5 +M202T4033 M201.9T67.2 201.900009155273 201.900009155273 201.900009155273 67.2129508923125 67.2129508923125 67.2129508923125 1 1 0 92 Inf -1 0.5 +M202T3895 M201.9T64.9 201.900009155273 201.900009155273 201.900009155273 64.9180137260762 64.9180137260762 64.9180137260762 1 1 0 138 2.84133481906798 0.636484929754717 0.633176678956428 M202T4009 M201.9T66.8 201.900009155273 201.900009155273 201.900009155273 66.8205274164213 66.8205274164213 66.8205274164213 1 1 0 156 2.24382694320368 -2.73087599684927 0.137483064002696 -M202T3186 M201.9T53.1 201.900009155273 201.900009155273 201.900009155273 53.099351150571 53.099351150571 53.099351150571 1 1 0 2171 3.62084240983456 -1.55407536847793 0.363343995270055 +M202T3186 M201.9T53.1 201.900009155273 201.900009155273 201.900009155273 53.099351150571 53.099351150571 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