# HG changeset patch # User galaxyp # Date 1550243487 18000 # Node ID 95fc17c26ade7dd90c52068196c95f1da630056d # Parent 45fb4dd8400b76d07ecd418c8b0b1885d5a02288 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/cardinal commit f127be2141cf22e269c85282d226eb16fe14a9c1 diff -r 45fb4dd8400b -r 95fc17c26ade macros.xml --- a/macros.xml Thu Oct 25 07:21:18 2018 -0400 +++ b/macros.xml Fri Feb 15 10:11:27 2019 -0500 @@ -69,25 +69,92 @@ ## Range y coordinates minimumy = min(coord(msidata)[,2]) maximumy = max(coord(msidata)[,2]) + + + properties = c("Number of m/z features", + "Range of m/z values", + "Number of pixels", + "Range of x coordinates", + "Range of y coordinates") + + values = c(paste0(maxfeatures), + paste0(minmz, " - ", maxmz), + paste0(pixelcount), + paste0(minimumx, " - ", maximumx), + paste0(minimumy, " - ", maximumy)) + + property_df = data.frame(properties, values) + ]]> + + + + 0, for if conditions npeaks= sum(spectra(msidata)[]>0, na.rm=TRUE) + ## Number of NA in spectra matrix + NAcount = sum(is.na(spectra(msidata)[])) + ## Number of NA in spectra matrix + infcount = sum(is.infinite(spectra(msidata)[])) properties = c("Number of m/z features", "Range of m/z values", "Number of pixels", "Range of x coordinates", "Range of y coordinates", - "Range of intensities") + "Range of intensities", + "Number of NA intensities", + "Number of Inf intensities") values = c(paste0(maxfeatures), paste0(minmz, " - ", maxmz), paste0(pixelcount), paste0(minimumx, " - ", maximumx), paste0(minimumy, " - ", maximumy), - paste0(minint, " - ", maxint)) + paste0(minint, " - ", maxint), + paste0(NAcount), + paste0(infcount)) property_df = data.frame(properties, values) ]]> @@ -144,9 +211,9 @@ - + label="MSI data" + help="Input file as imzML (composite upload), or Cardinal MSImageSet saved as RData (regular upload)"/> + diff -r 45fb4dd8400b -r 95fc17c26ade spectra_plots.xml --- a/spectra_plots.xml Thu Oct 25 07:21:18 2018 -0400 +++ b/spectra_plots.xml Fri Feb 15 10:11:27 2019 -0500 @@ -1,4 +1,4 @@ - + mass spectrometry imaging mass spectra plots @@ -27,6 +27,7 @@ library(ggplot2) library(scales) + @READING_MSIDATA@ @DATA_PROPERTIES@ @@ -52,15 +53,17 @@ ## set NA to 0 otherwise plot function will not work - ##spectra(msidata)[is.na(spectra(msidata)[])] = 0 ## in case of NA values they will be set to zero + #if str($processed_cond.processed_file) == "processed": + ##processed file needs to be converted into matrix to be able to replace NAs + iData(msidata) <- iData(msidata)[] + spectra(msidata)[][is.na(spectra(msidata)[])] = 0 + #else + spectra(msidata)[is.na(spectra(msidata))] = 0 + #end if - spectra_df = spectra(msidata)[] - spectra_df[is.na(spectra_df)] = 0 - print(paste0("Number of NA which were converted into 0:",sum(is.na(spectra_df)))) - spectra(msidata) = spectra_df +## run only if mz and pixels are > 0 - -if (npeaks > 0){ +if (ncol(msidata)>0 & nrow(msidata) >0){ pixeldf = data.frame(matrix(ncol = 2, nrow=0)) @@ -73,13 +76,21 @@ #for $chosenpixel in $pixel_conditional.repeatpixel: pixelname = paste0("x = ", $chosenpixel.inputx,", ", "y = ", $chosenpixel.inputy) - pixelisvalid = as.character(pixelname %in% names(pixels(msidata))) + + + + input_pixels = paste($chosenpixel.inputx, $chosenpixel.inputy, sep="_") + dataset_pixels = paste(coord(msidata)\$x, coord(msidata)\$y, sep="_") + + pixelisvalid = as.character(input_pixels %in% dataset_pixels) + + + pixeldf = rbind(pixeldf, cbind(pixelname, pixelisvalid)) ############################# II) control image #################### if (pixelisvalid == "TRUE"){ - print(pixelisvalid) image(msidata, mz=$chosenpixel.inputmz, ylim = c(maximumy+(0.2*maximumy),minimumy-1), colorkey=FALSE, plusminus = $chosenpixel.plusminusinDalton, @@ -188,16 +199,13 @@ key_legend = TRUE }else{key_legend = FALSE} - spectra(msidata)[is.na(spectra(msidata)[])] = 0 ## in case of NA values they will be set to zero plot(msidata, pixel=1:ncol(msidata), pixel.groups=msidata\$annotation, key=key_legend, col=hue_pal()(length(levels(msidata\$annotation))),superpose=TRUE) }else{ - spectra(msidata)[is.na(spectra(msidata)[])] = 0 ## in case of NA values they will be set to zero plot(msidata, pixel=1:ncol(msidata), key=TRUE)} ##################### II) Sample: plot zoom-in mass spectrum ########## #if $pixel_conditional.zoomed_sample: - iData(msidata) <- iData(msidata)[] ## getting back data on disk #for $token in $pixel_conditional.zoomed_sample: print("zoomed sample pixels") @@ -317,7 +325,7 @@ - + diff -r 45fb4dd8400b -r 95fc17c26ade test-data/112_auto_combined.RData Binary file test-data/112_auto_combined.RData has changed diff -r 45fb4dd8400b -r 95fc17c26ade test-data/112_auto_combined.ibd Binary file test-data/112_auto_combined.ibd has changed diff -r 45fb4dd8400b -r 95fc17c26ade test-data/112_auto_combined.imzml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/112_auto_combined.imzml Fri Feb 15 10:11:27 2019 -0500 @@ -0,0 +1,475 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff -r 45fb4dd8400b -r 95fc17c26ade test-data/112_auto_combined.imzml.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/112_auto_combined.imzml.txt Fri Feb 15 10:11:27 2019 -0500 @@ -0,0 +1,4 @@ +imzML file: +total 556 +-rw-r--r-- 1 meli meli 537552 Feb 12 12:25 ibd +-rw-r--r-- 1 meli meli 25466 Feb 12 12:25 imzml diff -r 45fb4dd8400b -r 95fc17c26ade test-data/112_auto_combined_QC.pdf Binary file test-data/112_auto_combined_QC.pdf has changed diff -r 45fb4dd8400b -r 95fc17c26ade test-data/123_annotation.ibd Binary file test-data/123_annotation.ibd has changed diff -r 45fb4dd8400b -r 95fc17c26ade test-data/123_annotation.imzml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/123_annotation.imzml Fri Feb 15 10:11:27 2019 -0500 @@ -0,0 +1,394 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 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has changed diff -r 45fb4dd8400b -r 95fc17c26ade test-data/123_combined_QC.pdf Binary file test-data/123_combined_QC.pdf has changed diff -r 45fb4dd8400b -r 95fc17c26ade test-data/123_combined_auto.ibd Binary file test-data/123_combined_auto.ibd has changed diff -r 45fb4dd8400b -r 95fc17c26ade test-data/123_combined_auto.imzml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/123_combined_auto.imzml Fri Feb 15 10:11:27 2019 -0500 @@ -0,0 +1,394 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 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msidata_2.RData +8 1 msidata_2.RData +7 2 msidata_2.RData +8 2 msidata_2.RData +7 3 msidata_2.RData +8 3 msidata_2.RData +1 9 msidata_3.RData +1 10 msidata_3.RData +1 11 msidata_3.RData diff -r 45fb4dd8400b -r 95fc17c26ade test-data/12_combined.RData Binary file test-data/12_combined.RData has changed diff -r 45fb4dd8400b -r 95fc17c26ade test-data/12_combined_QC.pdf Binary file test-data/12_combined_QC.pdf has changed diff -r 45fb4dd8400b -r 95fc17c26ade test-data/2123_auto_combined.RData Binary file test-data/2123_auto_combined.RData has changed diff -r 45fb4dd8400b -r 95fc17c26ade test-data/2123_auto_combined_QC.pdf Binary file test-data/2123_auto_combined_QC.pdf has changed diff -r 45fb4dd8400b -r 95fc17c26ade test-data/Plot_empty_spectra.pdf Binary file test-data/Plot_empty_spectra.pdf has changed diff -r 45fb4dd8400b -r 95fc17c26ade test-data/QC_analyze75.pdf Binary file test-data/QC_analyze75.pdf has changed diff -r 45fb4dd8400b -r 95fc17c26ade test-data/QC_empty_spectra.pdf 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test-data/analyze_originaloutput2.RData Binary file test-data/analyze_originaloutput2.RData has changed diff -r 45fb4dd8400b -r 95fc17c26ade test-data/centroids_rdata.pdf Binary file test-data/centroids_rdata.pdf has changed diff -r 45fb4dd8400b -r 95fc17c26ade test-data/cluster_skm.RData Binary file test-data/cluster_skm.RData has changed diff -r 45fb4dd8400b -r 95fc17c26ade test-data/features_test2.tabular --- a/test-data/features_test2.tabular Thu Oct 25 07:21:18 2018 -0400 +++ b/test-data/features_test2.tabular Fri Feb 15 10:11:27 2019 -0500 @@ -1,101 +1,101 @@ mz ncomp column coefficients loadings weights -938.823120117188 2 A 0.00557062672565914 0.0521481794011343 0.0618954239030616 -938.859741210938 2 A 0.00542130109915229 0.0573197814782043 0.0556644462038001 -952.817016601562 2 A 0.00540658997062797 0.0541785607809472 0.0556957101293819 -980.9658203125 2 A 0.00530572666388636 0.0640830071706491 0.0596133867741965 -948.876525878906 2 A 0.00513396526933383 0.0580901569940297 0.0501389238916535 -926.022705078125 2 A 0.00495042111443777 0.0562851962915777 0.0443394574239625 -964.835876464844 2 A 0.00488062440395858 0.0565204963990886 0.0549598184884737 -982.013427734375 2 A 0.00485621047514792 0.048802383602383 0.0509744856714613 -995.19384765625 2 A 0.00481790774594767 0.0605795860610914 0.0530033855827968 -980.591796875 2 A 0.00471855619365328 0.0571816843146788 0.0534415807414751 -907.976257324219 2 A 0.00469109890013257 0.0610286466128535 0.0524345088122848 -907.0048828125 2 A 0.0046524995163741 0.0496389045323984 0.0487703720171644 -950.238220214844 2 C 0.00463861915222127 -0.0340558630529817 -0.0306112282051999 -995.985229492188 2 A 0.00462557611263778 0.0467967955160554 0.0558164362558804 -921.521667480469 2 A 0.00462412758928141 0.0492116848139342 0.0499849768568264 -915.04345703125 2 A 0.00454006262432388 0.0462339924711474 0.0425994231878204 -929.514953613281 2 A 0.00453623375772606 0.0563841702252104 0.045238258655595 -958.31787109375 2 A 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-950.606384277344 2 C 0.00405907592689352 -0.0503005800552258 -0.0564684538983107 -974.020629882812 2 A 0.00404970841392063 0.0453076176593101 0.0358031960147686 -903.770629882812 2 C 0.00403337646658259 -0.0308928430941287 -0.035800455446528 -993.197998046875 2 C 0.00402476056402085 -0.022740013818147 -0.0229211765138961 -955.140930175781 2 A 0.00400392811033344 0.0545303511096986 0.0430366824723547 -923.734497070312 2 A 0.00396875769656089 0.0489283101050371 0.0446083164881897 -943.292846679688 2 C 0.00396229091310485 -0.00589037926949604 -0.0081255927937416 -927.768005371094 2 A 0.00396212785702182 0.0446744368922679 0.0419935555431609 -965.540893554688 2 C 0.00395776036645286 -0.0622321071450148 -0.0629368131896196 -907.508483886719 2 A 0.00394876742672506 0.0338904158180818 0.0315098966370126 -960.019287109375 2 A 0.0039403473862032 0.050776397569013 0.03873623640836 -925.041748046875 2 C 0.0039362983069634 0.00547894918105684 0.00648384039698146 -922.863586425781 2 A 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imzml diff -r 45fb4dd8400b -r 95fc17c26ade test-data/out6.ibd Binary file test-data/out6.ibd has changed diff -r 45fb4dd8400b -r 95fc17c26ade test-data/out6.imzml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/out6.imzml Fri Feb 15 10:11:27 2019 -0500 @@ -0,0 +1,313 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff -r 45fb4dd8400b -r 95fc17c26ade test-data/out6.imzml.txt --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/out6.imzml.txt Fri Feb 15 10:11:27 2019 -0500 @@ -0,0 +1,4 @@ +imzML file: +total 164 +-rw-r--r-- 1 meli meli 146896 Feb 12 00:51 ibd +-rw-r--r-- 1 meli meli 16868 Feb 12 00:51 imzml diff -r 45fb4dd8400b -r 95fc17c26ade test-data/out7.ibd Binary file test-data/out7.ibd has changed diff -r 45fb4dd8400b -r 95fc17c26ade test-data/out7.imzml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/out7.imzml Fri Feb 15 10:11:27 2019 -0500 @@ -0,0 +1,313 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 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/dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,3 +0,0 @@ -mz x = 1, y = 1 x = 2, y = 1 x = 3, y = 1 x = 1, y = 2 x = 2, y = 2 x = 3, y = 2 x = 1, y = 3 x = 2, y = 3 x = 3, y = 3 -329 8.48069807321137 6.00276368862812 0 0 7.22240715797167 6.68463797360356 0 0 0 -345 0 0 4.70593890744759 0 0 0 5.23000350586712 4.17949067812964 5.08555910047608 diff -r 45fb4dd8400b -r 95fc17c26ade test-data/preprocessing_results2.RData Binary file test-data/preprocessing_results2.RData has changed diff -r 45fb4dd8400b -r 95fc17c26ade test-data/preprocessing_results2.ibd Binary file test-data/preprocessing_results2.ibd has changed diff -r 45fb4dd8400b -r 95fc17c26ade test-data/preprocessing_results2.imzml --- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/preprocessing_results2.imzml Fri Feb 15 10:11:27 2019 -0500 @@ -0,0 +1,394 @@ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + 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test-data/rdata_notfiltered.pdf Binary file test-data/rdata_notfiltered.pdf has changed diff -r 45fb4dd8400b -r 95fc17c26ade test-data/scores_pca.tabular --- a/test-data/scores_pca.tabular Thu Oct 25 07:21:18 2018 -0400 +++ b/test-data/scores_pca.tabular Fri Feb 15 10:11:27 2019 -0500 @@ -1,10 +1,10 @@ pixel names x y PC1 PC2 -xy_1_1 1 1 1.00970093989579 0.757987492163095 -xy_2_1 2 1 0.579669229309751 -0.365615195586663 -xy_3_1 3 1 -1.04790449059337 0.831141108678224 -xy_1_2 1 2 3.5004093695087 0.608578545994517 -xy_2_2 2 2 -0.325050824762022 0.275854508943195 -xy_3_2 3 2 -1.31374997886227 0.0192699346592569 -xy_1_3 1 3 -1.46193831394872 -0.0337353199555284 -xy_2_3 2 3 -1.08833133183905 1.16461090511219 -xy_3_3 3 3 0.147195401291175 -3.25809198000829 +xy_1_1 1 1 1.009701 0.757987 +xy_2_1 2 1 0.579669 -0.365615 +xy_3_1 3 1 -1.047904 0.831141 +xy_1_2 1 2 3.500409 0.608579 +xy_2_2 2 2 -0.325051 0.275855 +xy_3_2 3 2 -1.31375 0.01927 +xy_1_3 1 3 -1.461938 -0.033735 +xy_2_3 2 3 -1.088331 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