# HG changeset patch # User galaxyp # Date 1553257054 14400 # Node ID 9b6b86e771c27f39fa5b0d97e5d88dc19e936e1d # Parent 58c4aef16eb0ca576cfbb266201e94634fde0719 planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/cardinal commit ecdc3a64aa245d80dbc5487b2bf10a85a43adc6d diff -r 58c4aef16eb0 -r 9b6b86e771c2 macros.xml --- a/macros.xml Thu Feb 28 09:27:53 2019 -0500 +++ b/macros.xml Fri Mar 22 08:17:34 2019 -0400 @@ -99,6 +99,7 @@ #if str($processed_cond.processed_file) == "processed": msidata <- readImzML('infile', mass.accuracy=$processed_cond.accuracy, units.accuracy = "$processed_cond.units") centroided(msidata) = $centroids + iData(msidata) = iData(msidata)[] #else msidata <- readImzML('infile') centroided(msidata) = $centroids @@ -129,14 +130,16 @@ minimumy = min(coord(msidata)[,2]) maximumy = max(coord(msidata)[,2]) ## Range of intensities - minint = round(min(spectra(msidata)[], na.rm=TRUE), digits=2) - maxint = round(max(spectra(msidata)[], na.rm=TRUE), digits=2) + minint = round(min(spectra(msidata), na.rm=TRUE), digits=2) + maxint = round(max(spectra(msidata), na.rm=TRUE), digits=2) ## Number of intensities > 0, for if conditions - npeaks= sum(spectra(msidata)[]>0, na.rm=TRUE) + npeaks= sum(spectra(msidata)>0, na.rm=TRUE) + ## Number of NA in spectra matrix + NAcount = sum(is.na(spectra(msidata))) ## Number of NA in spectra matrix - NAcount = sum(is.na(spectra(msidata)[])) - ## Number of NA in spectra matrix - infcount = sum(is.infinite(spectra(msidata)[])) + infcount = sum(is.infinite(spectra(msidata))) + ## Number of duplicated coordinates + dupl_coord = sum(duplicated(coord(msidata))) properties = c("Number of m/z features", "Range of m/z values", @@ -145,7 +148,8 @@ "Range of y coordinates", "Range of intensities", "Number of NA intensities", - "Number of Inf intensities") + "Number of Inf intensities", + "Number of duplicated coordinates") values = c(paste0(maxfeatures), paste0(minmz, " - ", maxmz), @@ -154,7 +158,8 @@ paste0(minimumy, " - ", maximumy), paste0(minint, " - ", maxint), paste0(NAcount), - paste0(infcount)) + paste0(infcount), + paste0(dupl_coord)) property_df = data.frame(properties, values) ]]> @@ -229,7 +234,7 @@ + help="Input file as imzML (composite upload), Analyze7.5 (composite upload) or Cardinal MSImageSet saved as RData (regular upload)"/> diff -r 58c4aef16eb0 -r 9b6b86e771c2 spectra_plots.xml --- a/spectra_plots.xml Thu Feb 28 09:27:53 2019 -0500 +++ b/spectra_plots.xml Fri Mar 22 08:17:34 2019 -0400 @@ -1,4 +1,4 @@ - + mass spectrometry imaging mass spectra plots @@ -56,11 +56,10 @@ #if str($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(msidata)[is.na(spectra(msidata))] = 0 + ## run only if mz and pixels are > 0 if (ncol(msidata)>0 & nrow(msidata) >0){ diff -r 58c4aef16eb0 -r 9b6b86e771c2 static/images/classification_overview.png Binary file static/images/classification_overview.png has changed diff -r 58c4aef16eb0 -r 9b6b86e771c2 test-data/Example_Processed.imzML --- a/test-data/Example_Processed.imzML Thu Feb 28 09:27:53 2019 -0500 +++ b/test-data/Example_Processed.imzML Fri Mar 22 08:17:34 2019 -0400 @@ -1,373 +1,380 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - \ No newline at end of file + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + diff -r 58c4aef16eb0 -r 9b6b86e771c2 test-data/QC_analyze75.pdf Binary file test-data/QC_analyze75.pdf has changed diff -r 58c4aef16eb0 -r 9b6b86e771c2 test-data/QC_empty_spectra.pdf Binary file test-data/QC_empty_spectra.pdf has changed diff -r 58c4aef16eb0 -r 9b6b86e771c2 test-data/QC_imzml.pdf Binary file test-data/QC_imzml.pdf has changed diff -r 58c4aef16eb0 -r 9b6b86e771c2 test-data/QC_rdata.pdf Binary file test-data/QC_rdata.pdf has changed diff -r 58c4aef16eb0 -r 9b6b86e771c2 test-data/features_test2.tabular --- a/test-data/features_test2.tabular Thu Feb 28 09:27:53 2019 -0500 +++ b/test-data/features_test2.tabular Fri Mar 22 08:17:34 2019 -0400 @@ -99,3 +99,8057 @@ 946.450012207031 2 A 0.003494 0.042887 0.032578 979.395385742188 2 C 0.003494 -0.009858 -0.008482 902.083984375 2 A 0.003492 0.028324 0.029719 +904.02197265625 2 C 0.003488 -0.035568 -0.039603 +970.743347167969 2 C 0.00348 -0.017752 -0.020296 +905.818298339844 2 C 0.003479 -0.033338 -0.033898 +914.284973144531 2 A 0.003476 0.040332 0.039011 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