Mercurial > repos > galaxyp > cardinal_mz_images
changeset 7:c40d859e4269 draft
"planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/cardinal commit f986c51abe33c7f622d429a3c4a79ee24b33c1f3"
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--- a/macros.xml Wed Mar 25 09:19:46 2020 +0000 +++ b/macros.xml Thu Apr 23 11:58:52 2020 +0000 @@ -1,10 +1,10 @@ <macros> - <token name="@VERSION@">1.12.1</token> + <token name="@VERSION@">2.4.0</token> <xml name="requirements"> <requirements> <requirement type="package" version="@VERSION@">bioconductor-cardinal</requirement> - <requirement type="package" version="3.5.1">r-base</requirement> + <requirement type="package" version="3.6.1">r-base</requirement> <yield/> </requirements> </xml> @@ -32,15 +32,10 @@ <token name="@READING_MSIDATA@"><![CDATA[ ## importing MSI data files - ## function to read RData files independent of filename - loadRData <- function(fileName){ - load(fileName) - get(ls()[ls() != "fileName"]) - } - #if $infile.ext == 'imzml' #if str($processed_cond.processed_file) == "processed": - msidata <- readImzML('infile', mass.accuracy=$processed_cond.accuracy, units.accuracy = "$processed_cond.units", attach.only=TRUE) + msidata <- readImzML('infile', resolution=$processed_cond.accuracy, attach.only=TRUE, units = "$processed_cond.units") + msidata = collect(msidata, as.matrix=TRUE) ##coercion to continuous centroided(msidata) = $centroids #else msidata <- readImzML('infile', attach.only=TRUE) @@ -50,6 +45,11 @@ msidata = readAnalyze('infile', attach.only=TRUE) centroided(msidata) = $centroids #else + ## function to read RData files independent of filename + loadRData <- function(fileName){ + load(fileName) + get(ls()[ls() != "fileName"]) + } msidata = loadRData('infile.RData') #end if @@ -86,34 +86,34 @@ property_df = data.frame(properties, values) ]]></token> - <token name="@READING_MSIDATA_INRAM@"><![CDATA[ + <token name="@READING_MSIDATA_FULLY_COMPATIBLE@"><![CDATA[ ## importing MSI data files - ## function to read RData files independent of filename - loadRData <- function(fileName){ - load(fileName) - get(ls()[ls() != "fileName"]) - } - #if $infile.ext == 'imzml' #if str($processed_cond.processed_file) == "processed": - msidata <- readImzML('infile', mass.accuracy=$processed_cond.accuracy, units.accuracy = "$processed_cond.units") + msidata <- readImzML('infile', resolution=$processed_cond.accuracy, units = "$processed_cond.units", attach.only=TRUE) centroided(msidata) = $centroids - iData(msidata) = iData(msidata)[] #else - msidata <- readImzML('infile') + msidata <- readImzML('infile', attach.only=TRUE) centroided(msidata) = $centroids #end if #elif $infile.ext == 'analyze75' - msidata = readAnalyze('infile') + msidata = readAnalyze('infile', attach.only=TRUE) centroided(msidata) = $centroids #else + ## function to read RData files independent of filename + loadRData <- function(fileName){ + load(fileName) + get(ls()[ls() != "fileName"]) + } msidata = loadRData('infile.RData') + msidata = as(msidata, "MSImagingExperiment") + run(msidata) = "infile" #end if ]]></token> - <token name="@DATA_PROPERTIES_INRAM@"><![CDATA[ + <token name="@DATA_PROPERTIES_INRAM@"><![CDATA[ ########################### QC numbers ######################## ## including intensity calculations which need data in RAM ## Number of features (mz) @@ -130,17 +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(as.matrix(spectra(msidata)), na.rm=TRUE), digits=2) + maxint = round(max(as.matrix(spectra(msidata)), na.rm=TRUE), digits=2) ## Number of intensities > 0, for if conditions - npeaks= sum(spectra(msidata)>0, na.rm=TRUE) + npeaks= sum(as.matrix(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))) + infcount = sum(is.infinite(as.matrix(spectra(msidata)))) ## Number of duplicated coordinates dupl_coord = sum(duplicated(coord(msidata))) - properties = c("Number of m/z features", "Range of m/z values", "Number of pixels", @@ -298,6 +297,7 @@ <xml name="citations"> <citations> <citation type="doi">10.1093/bioinformatics/btv146</citation> + <citation type="doi">10.1093/gigascience/giz143</citation> </citations> </xml> <xml name="infile_analyze75">
--- a/mz_images.xml Wed Mar 25 09:19:46 2020 +0000 +++ b/mz_images.xml Thu Apr 23 11:58:52 2020 +0000 @@ -1,4 +1,4 @@ -<tool id="cardinal_mz_images" name="MSI mz images" version="@VERSION@.2"> +<tool id="cardinal_mz_images" name="MSI mz images" version="@VERSION@.0"> <description> mass spectrometry imaging m/z heatmaps </description> @@ -7,7 +7,6 @@ </macros> <expand macro="requirements"> <requirement type="package" version="2.3">r-gridextra</requirement> - <requirement type="package" version="0.20_35">r-lattice</requirement> </expand> <command detect_errors="aggressive"> <![CDATA[ @@ -23,9 +22,9 @@ library(Cardinal) library(gridExtra) -library(lattice) +##library(lattice) -@READING_MSIDATA@ +@READING_MSIDATA_FULLY_COMPATIBLE@ @DATA_PROPERTIES@ @@ -59,52 +58,26 @@ ############################# II) images #################################### ### only plot images when file has features and pixels: - +par(mar=c(0,0,0,0), oma=c(0,0,0,1))## margin for image legend if (ncol(msidata)>0 & nrow(msidata) >0){ if (length(inputmz) != 0){ for (mass in 1:length(inputmz)){ - ###standard image - - #if str($image_type) == "standard_image": - print("standard image") - - print(image(msidata, mz=inputmz[mass],plusminus = $plusminus_dalton, contrast.enhance = "$image_contrast", - smooth.image = "$image_smoothing", strip=$strip, colorkey=$colorkey,ylim= c(maximumy+0.2*maximumy,minimumy-1), - main= paste0(inputnames[mass], " (", round(inputmz[mass], digits = 2)," ± ", $plusminus_dalton, " Da)")))} - - - ###lattice image - - #elif str($image_type) == "lattice_image": - print("lattice image") + print(image(msidata, mz=inputmz[mass],plusminus = $plusminus_dalton, normalize.image="$normalize_image", contrast.enhance = "$image_contrast", + smooth.image = "$image_smoothing", strip=$strip, colorkey=$colorkey, colorscale=$colorscale, ylim= c(maximumy,minimumy)))} - #if str($strip) =="TRUE": - - print(image(msidata, mz=inputmz[mass], strip = strip.custom(bg="lightgrey", par.strip.text=list(col="black", cex=.9)), - lattice=TRUE, plusminus = $plusminus_dalton, contrast.enhance = "$image_contrast", smooth.image = "$image_smoothing", - colorkey=$colorkey,ylim=c(maximumy+0.2*maximumy,minimumy-1), - main= paste0(inputnames[mass], " (", round(inputmz[mass], digits = 2)," ± ", $plusminus_dalton, " Da)")))} - - #elif str($strip) =="FALSE": - - print(image(msidata, mz=inputmz[mass], strip = $strip, - lattice=TRUE, plusminus = $plusminus_dalton, contrast.enhance = "$image_contrast", smooth.image = "$image_smoothing", - colorkey=$colorkey, - main= paste0(inputnames[mass], " (", round(inputmz[mass], digits = 2)," ± ", $plusminus_dalton, " Da)")))} - - #end if - - #end if ## optional svg output with original coordinates #if $svg_pixelimage: print("svg pixel image") ## reverse y axis for svg output = correct order and nice svg image coord(msidata)\$y <- max(coord(msidata)\$y) - coord(msidata)\$y + 1 + ## works only with MSImageSet as expected + msidata = as(msidata, "MSImageSet") + svg(file="svg_pixel_output.svg", width=maximumx, height=maximumy) - par(mar=c(0,0,0,0)) - image(msidata, mz = inputmz[1],strip=FALSE, plusminus = $plusminus_dalton,colorkey = FALSE,axes=FALSE, xlab=NA, ylab=NA,contrast.enhance = "$image_contrast", smooth.image = "$image_smoothing") + par(mar=c(0,0,0,0), oma=c(0,0,0,0))## no margin for svg + print(image(msidata, mz = inputmz[1],strip=FALSE, plusminus = $plusminus_dalton, colorscale=$colorscale, colorkey = FALSE,axes=FALSE, xlab=NA, ylab=NA,contrast.enhance = "$image_contrast", smooth.image = "$image_smoothing", normalize.image="$normalize_image")) dev.off() #end if @@ -113,19 +86,20 @@ #set $color_string = ','.join(['"%s"' % $color.feature_color for $color in $overlay_cond.colours]) colourvector = c($color_string) - - image(msidata, mz=inputmz, + par(mar=c(0,0,0,0), oma=c(0,0,0,1))## margin for image legend + print(image(msidata, mz=inputmz, plusminus = $plusminus_dalton, col=colourvector, contrast.enhance = "$image_contrast", - normalize.image="linear", + normalize.image="$normalize_image", smooth.image = "$image_smoothing", superpose=TRUE, main="overlay of all m/z", - ylim= c(maximumy+0.2*maximumy,minimumy-1)) + key=FALSE, + ylim= c(maximumy,minimumy))) - legend("topright", + legend("$overlay_cond.legend_position", fill=colourvector, - legend=as.numeric(sort(as.character(inputmz)))) + legend=as.numeric(sort(as.character(inputmz)))) #end if } else {print("The input m/z were invalid")} @@ -143,7 +117,7 @@ <expand macro="pdf_filename"/> <expand macro="reading_2_column_mz_tabular"/> - + <param name="plusminus_dalton" value="0.25" type="float" label="m/z range" help="average of the m/z window will be computed"/> <param name="image_contrast" type="select" label="Contrast enhancement" help="The 'histogram' equalization method flatterns the distribution of intensities. The hotspot 'suppression' method uses thresholding to reduce the intensities of hotspots"> <option value="none" selected="True">none</option> <option value="suppression">suppression</option> @@ -154,11 +128,15 @@ <option value="gaussian">gaussian</option> <option value="adaptive">adaptive</option> </param> - <param name="plusminus_dalton" value="0.25" type="float" label="M/z range" help="plusminus m/z window"/> + <param name="colorscale" type="select" display="radio" label="Colorscale"> + <option value="viridis" selected="True">viridis</option> + <option value="magma">magma</option> + <option value="plasma">plasma</option> + <option value="inferno">inferno</option> + </param> <param name="strip" type="boolean" checked="True" truevalue="TRUE" falsevalue="FALSE" label="Display m/z value in plot"/> <param name="colorkey" type="boolean" checked="True" truevalue="TRUE" falsevalue="FALSE" label="Display colorkey in plot"/> - <param name="image_type" type="boolean" checked="True" truevalue="standard_image" falsevalue="lattice_image" - label="Standard image" help="No: lattice function is used to display image"/> + <param name="normalize_image" type="boolean" truevalue="linear" falsevalue="none" label="Linear normalization of image"/> <param name="svg_pixelimage" type="boolean" label="Export first valid m/z from tabular file as SVG"/> <conditional name="overlay_cond"> <param name="overlay_selection" type="select" label="Overlay image"> @@ -176,6 +154,16 @@ </sanitizer> </param> </repeat> + <param name="legend_position" type="select" display="radio" label="Position of legend"> + <option value="topright" selected="True">topright</option> + <option value="top">top</option> + <option value="topleft">topleft</option> + <option value="left">left</option> + <option value="bottomleft">bottomleft</option> + <option value="bottom">bottom</option> + <option value="bottomright">bottomright</option> + <option value="right">right</option> + </param> </when> </conditional> </inputs> @@ -196,7 +184,6 @@ <param name="image_contrast" value="histogram"/> <param name="strip" value="True"/> <param name="colorkey" value="True"/> - <param name="image_type" value="lattice_image"/> <output name="plots" file="Heatmaps_imzml.pdf" ftype="pdf" compare="sim_size"/> </test> <test> @@ -206,6 +193,7 @@ <param name="name_column" value="1"/> <param name="plusminus_dalton" value="0.5"/> <param name="filename" value="Testfile_analyze75"/> + <param name="colorscale" value="magma"/> <param name="image_smoothing" value="gaussian"/> <param name="strip" value="False"/> <param name="colorkey" value="True"/> @@ -221,7 +209,6 @@ <param name="plusminus_dalton" value="0.5"/> <param name="strip" value="True"/> <param name="colorkey" value="True"/> - <param name="image_type" value="lattice_image"/> <param name="filename" value="Testfile_rdata"/> <output name="plots" file="Heatmaps_rdata.pdf" ftype="pdf" compare="sim_size"/> </test> @@ -231,35 +218,59 @@ <param name="mz_column" value="1"/> <param name="name_column" value="1"/> <param name="plusminus_dalton" value="0.5"/> + <param name="colorscale" value="plasma"/> <param name="strip" value="True"/> <param name="colorkey" value="False"/> <param name="filename" value="Testfile_rdata"/> <output name="plots" file="Heatmaps_LM8_file16.pdf" ftype="pdf" compare="sim_size"/> </test> + <test> + <expand macro="processed_infile_imzml"/> + <conditional name="processed_cond"> + <param name="processed_file" value="processed"/> + <param name="accuracy" value="100"/> + <param name="units" value="ppm"/> + </conditional> + <param name="calibrant_file" value="inputpeptides.tabular" ftype="tabular"/> + <param name="mz_column" value="1"/> + <param name="name_column" value="2"/> + <conditional name="overlay_cond"> + <param name="overlay_selection" value="yes_overlay"/> + <repeat name="colours"> + <param name="feature_color" value="#ff00ff"/> + </repeat> + <repeat name="colours"> + <param name="feature_color" value="#1f497d"/> + </repeat> + <repeat name="colours"> + <param name="feature_color" value="#00b050"/> + </repeat> + <param name="legend_position" value="topleft"/> + </conditional> + <output name="plots" file="Heatmaps_processed.pdf" ftype="pdf" compare="sim_size"/> + </test> </tests> <help><![CDATA[ - @CARDINAL_DESCRIPTION@ ----- -This tool uses the Cardinal image function to plot the intensity distribution of m/z feature of mass spectrometry imaging data. +This tool uses the Cardinal image function to plot the intensity distribution of m/z features of mass spectrometry imaging data. @MSIDATA_INPUT_DESCRIPTION@ @MZ_2COLS_TABULAR_INPUT_DESCRIPTION@ + **Tips** - In case tabular file cannot be selected in drop-down menu: Datatype in Galaxy must be tabular otherwise file will not appear in selection window (if Galaxy auto-detection was wrong, datatype can be changed by pressing the pen button (edit attributes)) -- No heatmaps are plotted when the input mass spectrometry imaging file has no intensities > 0 or all chosen m/z features are not present in the MSI dataset - The contrast enhance and image smoothing functions require a certain number (about 2%) of m/z features with intensities > 0 across all spectra -- The standard image function should work for all files while the lattice function works not perfectly on every file **Output** -- Pdf with the heatmap images +- Single Pdf with the heatmap images - optional: svg file with the heatmap of the first valid m/z in the tabular file
--- a/test-data/112_auto_combined.imzml Wed Mar 25 09:19:46 2020 +0000 +++ b/test-data/112_auto_combined.imzml Thu Apr 23 11:58:52 2020 +0000 @@ -9,8 +9,8 @@ <fileContent> <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" /> <cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" /> - <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="a0620366-fee2-4a2a-a643-0f0e0c9ae5a6" /> - <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="9bcd78ace1e6441dc527501b5eb3994fcf15b894" /> + <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="de720b1f-c3fa-4596-b054-284efaff29fc" /> + <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="040b9782d76e25ebe9a6b7c27fdda7e27e711674" /> <cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" /> </fileContent> </fileDescription> @@ -42,7 +42,7 @@ </sample> </sampleList> <softwareList count="1"> - <software id="Cardinal" version="2.2.6"> + <software id="Cardinal" version="2.4.0"> <cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" /> </software> </softwareList> @@ -78,6 +78,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="1.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -105,6 +107,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="1.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -132,6 +136,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="1.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -159,6 +165,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="7" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="7.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -186,6 +194,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="7" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="7.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -213,6 +223,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="7" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="7.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -240,6 +252,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="9" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="9.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -267,6 +281,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="10" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="10.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -294,6 +310,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="9" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="9.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -321,6 +339,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="10" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="10.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -348,6 +368,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="9" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="9.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -375,6 +397,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="10" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="10.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -402,6 +426,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="15" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="15.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -429,6 +455,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="15" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="15.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -456,6 +484,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="15" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="15.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2">
--- a/test-data/112_auto_combined.imzml.txt Wed Mar 25 09:19:46 2020 +0000 +++ b/test-data/112_auto_combined.imzml.txt Thu Apr 23 11:58:52 2020 +0000 @@ -1,4 +1,4 @@ imzML file: total 556 --rw-r--r-- 1 meli meli 537552 Dez 11 00:10 ibd --rw-r--r-- 1 meli meli 25811 Dez 11 00:10 imzml +-rw-r--r-- 1 meli meli 537552 Apr 21 12:46 ibd +-rw-r--r-- 1 meli meli 27497 Apr 21 12:46 imzml
--- a/test-data/123_combined.imzml Wed Mar 25 09:19:46 2020 +0000 +++ b/test-data/123_combined.imzml Thu Apr 23 11:58:52 2020 +0000 @@ -9,8 +9,8 @@ <fileContent> <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" /> <cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" /> - <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="8421b4d5-42be-4040-9d94-0398a40d6121" /> - <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="d2cf2df8db9b95afd23834703bc933df1098bb6d" /> + <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="c9f19079-a92c-4995-b4ee-48d2766994a8" /> + <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="889b1020d3d844330f13a360be4b2bd0b65d11a1" /> <cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" /> </fileContent> </fileDescription> @@ -42,7 +42,7 @@ </sample> </sampleList> <softwareList count="1"> - <software id="Cardinal" version="2.2.6"> + <software id="Cardinal" version="2.4.0"> <cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" /> </software> </softwareList> @@ -78,6 +78,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="1.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -105,6 +107,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="1.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -132,6 +136,8 @@ <referenceableParamGroupRef ref="scan1" /> 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</scan> </scanList> <binaryDataArrayList count="2"> @@ -213,6 +223,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="3" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="3.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -240,6 +252,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="4" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="4.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -267,6 +281,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="3" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="3.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -294,6 +310,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="4" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="4.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -321,6 +339,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="9" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="9.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -348,6 +368,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="9" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="9.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -375,6 +397,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="9" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="9.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2">
--- a/test-data/123_combined.imzml.txt Wed Mar 25 09:19:46 2020 +0000 +++ b/test-data/123_combined.imzml.txt Thu Apr 23 11:58:52 2020 +0000 @@ -1,4 +1,4 @@ imzML file: total 452 --rw-r--r-- 1 meli meli 436764 Dez 11 00:02 ibd --rw-r--r-- 1 meli meli 21511 Dez 11 00:02 imzml +-rw-r--r-- 1 meli meli 436764 Apr 21 12:41 ibd +-rw-r--r-- 1 meli meli 22855 Apr 21 12:41 imzml
--- a/test-data/123_combined_auto.imzml Wed Mar 25 09:19:46 2020 +0000 +++ b/test-data/123_combined_auto.imzml Thu Apr 23 11:58:52 2020 +0000 @@ -9,8 +9,8 @@ <fileContent> <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" /> <cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" /> - <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="c12d4d26-5ff1-4c3c-99ea-95e0858faf36" /> - <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="147d6aa7f71a366246c93d750fcc9240b84c748f" /> + <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="386d1a7c-e065-4bf1-96a6-019586133b29" /> + <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="9bdafd878211e7d0c8fd0ef11bd534cbacfe7d40" /> <cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" /> </fileContent> </fileDescription> @@ -42,7 +42,7 @@ </sample> </sampleList> <softwareList count="1"> - 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--- a/test-data/123_combined_auto.imzml.txt Wed Mar 25 09:19:46 2020 +0000 +++ b/test-data/123_combined_auto.imzml.txt Thu Apr 23 11:58:52 2020 +0000 @@ -1,4 +1,4 @@ imzML file: total 452 --rw-r--r-- 1 meli meli 436764 Dez 11 00:05 ibd --rw-r--r-- 1 meli meli 21514 Dez 11 00:05 imzml +-rw-r--r-- 1 meli meli 436764 Apr 21 12:43 ibd +-rw-r--r-- 1 meli meli 22860 Apr 21 12:43 imzml
--- a/test-data/12_combined.imzml Wed Mar 25 09:19:46 2020 +0000 +++ b/test-data/12_combined.imzml Thu Apr 23 11:58:52 2020 +0000 @@ -9,8 +9,8 @@ <fileContent> <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" /> <cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" /> - <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="e9aca5c3-32c8-416b-a9e9-e40ba239ce32" /> - <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="c0c53177dc3a008c7a18ba10fe139ccaecc295a2" /> + <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="57f26041-833d-4843-ba25-0037f2c35f51" /> + <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="c271b37214900da9960cd3bcb748cc5bc377cfec" /> <cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" /> </fileContent> </fileDescription> @@ -42,7 +42,7 @@ </sample> </sampleList> <softwareList count="1"> - <software id="Cardinal" version="2.2.6"> + <software id="Cardinal" version="2.4.0"> <cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" /> </software> </softwareList> @@ -78,6 +78,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="1.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -105,6 +107,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="1.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -132,6 +136,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="1.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -159,6 +165,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="7" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="7.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -186,6 +194,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="8" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="8.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -213,6 +223,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="7" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="7.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -240,6 +252,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="8" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="8.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -267,6 +281,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="7" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="7.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -294,6 +310,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="8" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="8.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2">
--- a/test-data/12_combined.imzml.txt Wed Mar 25 09:19:46 2020 +0000 +++ b/test-data/12_combined.imzml.txt Thu Apr 23 11:58:52 2020 +0000 @@ -1,4 +1,4 @@ imzML file: total 352 --rw-r--r-- 1 meli meli 335976 Dez 11 00:07 ibd --rw-r--r-- 1 meli meli 17217 Dez 11 00:07 imzml +-rw-r--r-- 1 meli meli 335976 Apr 21 12:45 ibd +-rw-r--r-- 1 meli meli 18225 Apr 21 12:45 imzml
--- a/test-data/2123_auto_combined.imzml Wed Mar 25 09:19:46 2020 +0000 +++ b/test-data/2123_auto_combined.imzml Thu Apr 23 11:58:52 2020 +0000 @@ -9,8 +9,8 @@ <fileContent> <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" /> <cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" /> - <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="89a84e82-79bf-466a-a1ce-e942e7cfe37d" /> - <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="5d2027d8c0ad315ac09a1c7c4edf84d3d4facd90" /> + <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="1c0a127a-8417-47ef-a049-553b9d56de81" /> + <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="5113bf7d09e0b1a584238aa6c5242f50eeef839b" /> <cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" /> </fileContent> </fileDescription> @@ -42,7 +42,7 @@ </sample> </sampleList> <softwareList count="1"> 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--- a/test-data/features_out3.tabular Wed Mar 25 09:19:46 2020 +0000 +++ b/test-data/features_out3.tabular Thu Apr 23 11:58:52 2020 +0000 @@ -1,1200 +1,1200 @@ mz_names mz sample_mean sample_median sample_sd sample_sem intensity_sum number_peaks -mz_300.08 300.083343505859 0.0292992062038845 0 0.0878976186116536 300 0.263692855834961 1 -mz_300.17 300.166687011719 0.00287774681217141 0 0.00863324043651422 300 0.0258997213095427 1 +mz_300.083343505859 300.083343505859 0.0292992062038845 0 0.0878976186116536 300 0.263692855834961 1 +mz_300.166687011719 300.166687011719 0.00287774681217141 0 0.00863324043651422 300 0.0258997213095427 1 mz_300.25 300.25 1.77280128848483e-10 0 5.31840386545449e-10 300 1.59552115963635e-09 1 -mz_300.33 300.333343505859 5.14883475361611e-11 0 1.54465042608483e-10 300 4.6339512782545e-10 1 -mz_300.42 300.416687011719 4.0139211399115e-12 0 1.20417634197345e-11 300 3.61252902592035e-11 1 +mz_300.333343505859 300.333343505859 5.14883475361611e-11 0 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--- a/test-data/int_matrix1.tabular Wed Mar 25 09:19:46 2020 +0000 +++ b/test-data/int_matrix1.tabular Thu Apr 23 11:58:52 2020 +0000 @@ -1,1200 +1,1200 @@ mz_name xy_1_1 xy_2_1 xy_3_1 xy_1_2 xy_2_2 xy_3_2 xy_1_3 xy_2_3 xy_3_3 -mz_300.08 0 0 0 0 0.263692855834961 0 0 0 0 -mz_300.17 0 0 0 0 0.0258997213095427 0 0 0 0 +mz_300.083343505859 0 0 0 0 0.263692855834961 0 0 0 0 +mz_300.166687011719 0 0 0 0 0.0258997213095427 0 0 0 0 mz_300.25 0 1.59552115963635e-09 0 0 0 0 0 0 0 -mz_300.33 0 4.6339512782545e-10 0 0 0 0 0 0 0 -mz_300.42 0 3.61252902592035e-11 0 0 0 0 0 0 0 +mz_300.333343505859 0 4.6339512782545e-10 0 0 0 0 0 0 0 +mz_300.416687011719 0 3.61252902592035e-11 0 0 0 0 0 0 0 mz_300.5 0 0 0 0 4.9563379434403e-05 0 0 0 0 -mz_300.58 0 0 0 0 3.55600786861032e-05 0 0 0 0 -mz_300.67 0 0 0 0 6.54657515042345e-06 0 0 0 0 +mz_300.583343505859 0 0 0 0 3.55600786861032e-05 0 0 0 0 +mz_300.666687011719 0 0 0 0 6.54657515042345e-06 0 0 0 0 mz_300.75 0 1.1722580913788e-13 0 0 0 0 0 0 0 -mz_300.83 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--- a/test-data/int_matrix3.tabular Wed Mar 25 09:19:46 2020 +0000 +++ b/test-data/int_matrix3.tabular Thu Apr 23 11:58:52 2020 +0000 @@ -1,1200 +1,1200 @@ mz_name xy_1_1 xy_2_1 xy_3_1 xy_1_2 xy_2_2 xy_3_2 xy_1_3 xy_2_3 xy_3_3 -mz_300.08 0 0 0 0 0.263692855834961 0 0 0 0 -mz_300.17 0 0 0 0 0.0258997213095427 0 0 0 0 +mz_300.083343505859 0 0 0 0 0.263692855834961 0 0 0 0 +mz_300.166687011719 0 0 0 0 0.0258997213095427 0 0 0 0 mz_300.25 0 1.59552115963635e-09 0 0 0 0 0 0 0 -mz_300.33 0 4.6339512782545e-10 0 0 0 0 0 0 0 -mz_300.42 0 3.61252902592035e-11 0 0 0 0 0 0 0 +mz_300.333343505859 0 4.6339512782545e-10 0 0 0 0 0 0 0 +mz_300.416687011719 0 3.61252902592035e-11 0 0 0 0 0 0 0 mz_300.5 0 0 0 0 4.9563379434403e-05 0 0 0 0 -mz_300.58 0 0 0 0 3.55600786861032e-05 0 0 0 0 -mz_300.67 0 0 0 0 6.54657515042345e-06 0 0 0 0 +mz_300.583343505859 0 0 0 0 3.55600786861032e-05 0 0 0 0 +mz_300.666687011719 0 0 0 0 6.54657515042345e-06 0 0 0 0 mz_300.75 0 1.1722580913788e-13 0 0 0 0 0 0 0 -mz_300.83 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--- a/test-data/picked.imzml Wed Mar 25 09:19:46 2020 +0000 +++ b/test-data/picked.imzml Thu Apr 23 11:58:52 2020 +0000 @@ -8,8 +8,8 @@ <fileDescription> <fileContent> <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum"/> - <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="{3d75db19-25c6-4579-a1bc-fb0ee0bae869}"/> - <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="3fbb731b958a3ec73031a5894c29e3ef16586f39"/> + <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="{cb7c9edc-eee3-4159-a8a1-efdf5fc56a13}"/> + <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="f3e61f4699108e65bb678cfbbd6208be562f11c9"/> <cvParam cvRef="IMS" accession="IMS:1000031" name="processed"/> <userParam name="MALDIquantForeign" value="MALDIquant object(s) exported to mzML"/> </fileContent>
--- a/test-data/picked.imzml.txt Wed Mar 25 09:19:46 2020 +0000 +++ b/test-data/picked.imzml.txt Thu Apr 23 11:58:52 2020 +0000 @@ -1,4 +1,4 @@ imzML file: total 192 --rw-r--r-- 1 meli meli 157984 Dez 11 00:03 ibd --rw-r--r-- 1 meli meli 35012 Dez 11 00:03 imzml +-rw-r--r-- 1 meli meli 157984 Apr 21 12:42 ibd +-rw-r--r-- 1 meli meli 35012 Apr 21 12:42 imzml
--- a/test-data/pixel_out3.tabular Wed Mar 25 09:19:46 2020 +0000 +++ b/test-data/pixel_out3.tabular Thu Apr 23 11:58:52 2020 +0000 @@ -1,4 +1,4 @@ -spectra_names x_values y_values pixel_order peaks_per_spectrum median_intensity spectrum_TIC maximum_intensity most_abundant_mz m/z count +spectra_names x_values y_values pixel_order peaks_per_spectrum median_intensity spectrum_TIC maximum_intensity most_abundant_mz mz_count xy_1_1 1 1 1 241 0 22.92 2.48 329.083343505859 0 xy_2_1 2 1 2 332 0 29.26 2.02 328.916687011719 0 xy_3_1 3 1 3 415 0 24.43 1.43 328.916687011719 0
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/pixel_out4.tabular Thu Apr 23 11:58:52 2020 +0000 @@ -0,0 +1,10 @@ +spectra_names x_values y_values pixel_order peaks_per_spectrum median_intensity spectrum_TIC maximum_intensity most_abundant_mz mz_count +xy_1_1 1 1 1 1662 0 121.85 3.05 152.928453433486 7 +xy_2_1 2 1 2 2512 0 182.32 4.76 153.081458377151 8 +xy_3_1 3 1 3 2523 0 161.81 3.48 152.989637050972 17 +xy_1_2 1 2 4 2508 0 200.96 4.6 153.081458377151 16 +xy_2_2 2 2 5 2273 0 135.31 2.38 328.905406095478 10 +xy_3_2 3 2 6 1908 0 108.4 1.97 171.257828125883 9 +xy_1_3 1 3 7 2160 0 127.85 2.27 153.173334812658 8 +xy_2_3 2 3 8 2523 0 168.27 3.83 152.989637050972 15 +xy_3_3 3 3 9 2788 0 243.54 9.24 153.081458377151 8
--- a/test-data/pixels_test6.tabular Wed Mar 25 09:19:46 2020 +0000 +++ b/test-data/pixels_test6.tabular Thu Apr 23 11:58:52 2020 +0000 @@ -2,24 +2,24 @@ xy_1_1 1 1 A xy_2_1 2 1 A xy_3_1 3 1 B -xy_4_1 4 1 A -xy_1_2 1 2 A -xy_2_2 2 2 A +xy_4_1 4 1 C +xy_1_2 1 2 C +xy_2_2 2 2 C xy_3_2 3 2 A xy_4_2 4 2 A xy_1_3 1 3 A xy_2_3 2 3 B -xy_3_3 3 3 A +xy_3_3 3 3 C xy_4_3 4 3 A -xy_10_1 10 1 A -xy_11_1 11 1 A -xy_12_1 12 1 A +xy_10_1 10 1 C +xy_11_1 11 1 C +xy_12_1 12 1 C xy_13_1 13 1 B -xy_10_2 10 2 B +xy_10_2 10 2 C xy_11_2 11 2 B -xy_12_2 12 2 A -xy_13_2 13 2 B -xy_10_3 10 3 A -xy_11_3 11 3 A +xy_12_2 12 2 C +xy_13_2 13 2 C +xy_10_3 10 3 C +xy_11_3 11 3 C xy_12_3 12 3 B -xy_13_3 13 3 A +xy_13_3 13 3 C
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--- a/test-data/preprocessing_results5.imzml Wed Mar 25 09:19:46 2020 +0000 +++ b/test-data/preprocessing_results5.imzml Thu Apr 23 11:58:52 2020 +0000 @@ -9,8 +9,8 @@ <fileContent> <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" /> <cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" /> - <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="c88c7d70-c027-4fa3-b274-0af5e7f4d117" /> - <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="16a0f87989392c55b1c02770f15095dcf0d9408e" /> + <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="1cb5b7df-bc82-4588-9a14-1dd58a3983a7" /> + <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="a16bf7a9d9d4064ce94821e3e7df2681725a497b" /> <cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" /> </fileContent> </fileDescription>
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/spectra_1_pixel.tabular Thu Apr 23 11:58:52 2020 +0000 @@ -0,0 +1,3 @@ +1 1 +2 2 +3 3
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/toplabels_proc.tabular Thu Apr 23 11:58:52 2020 +0000 @@ -0,0 +1,101 @@ +mz r k s classes centers tstatistics p.values adj.p.values +1199 1 2 0 1 0 0 1 1 +1200 1 2 0 1 3.06556174490187 0 1 1 +1201 1 2 0 1 1.24045880635579 0 1 1 +1202 1 2 0 1 0.269693666034275 0 1 1 +1203 1 2 0 1 0 0 1 1 +1204 1 2 0 1 0 0 1 1 +1205 1 2 0 1 0 0 1 1 +1206 1 2 0 1 0 0 1 1 +1207 1 2 0 1 0 0 1 1 +1208 1 2 0 1 0 0 1 1 +1209 1 2 0 1 1.43794178962708 0 1 1 +1210 1 2 0 1 0.82622406217787 0 1 1 +1211 1 2 0 1 0.249723381466336 0 1 1 +1212 1 2 0 1 0 0 1 1 +1213 1 2 0 1 0 0 1 1 +1214 1 2 0 1 0.247201071845161 0 1 1 +1215 1 2 0 1 0.517291307449341 0 1 1 +1216 1 2 0 1 0 0 1 1 +1217 1 2 0 1 0 0 1 1 +1218 1 2 0 1 0 0 1 1 +1219 1 2 0 1 0 0 1 1 +1220 1 2 0 1 0.278993447621663 0 1 1 +1221 1 2 0 1 0 0 1 1 +1222 1 2 0 1 0.241794321272108 0 1 1 +1223 1 2 0 1 1.01245986090766 0 1 1 +1224 1 2 0 1 0.803900904125638 0 1 1 +1225 1 2 0 1 0.456217077043321 0 1 1 +1226 1 2 0 1 0 0 1 1 +1227 1 2 0 1 0 0 1 1 +1228 1 2 0 1 0 0 1 1 +1229 1 2 0 1 0 0 1 1 +1230 1 2 0 1 0 0 1 1 +1231 1 2 0 1 0 0 1 1 +1232 1 2 0 1 0 0 1 1 +1233 1 2 0 1 0 0 1 1 +1234 1 2 0 1 0 0 1 1 +1235 1 2 0 1 0 0 1 1 +1236 1 2 0 1 0 0 1 1 +1237 1 2 0 1 0 0 1 1 +1238 1 2 0 1 0 0 1 1 +1239 1 2 0 1 0 0 1 1 +1240 1 2 0 1 0.517177846696642 0 1 1 +1241 1 2 0 1 0 0 1 1 +1242 1 2 0 1 0 0 1 1 +1243 1 2 0 1 0 0 1 1 +1244 1 2 0 1 0.220909158388774 0 1 1 +1245 1 2 0 1 0.441907816463047 0 1 1 +1246 1 2 0 1 0 0 1 1 +1247 1 2 0 1 0 0 1 1 +1248 1 2 0 1 0 0 1 1 +1249 1 2 0 1 0 0 1 1 +1250 1 2 0 1 0 0 1 1 +1251 1 2 0 1 0 0 1 1 +1252 1 2 0 1 0 0 1 1 +1253 1 2 0 1 0 0 1 1 +1254 1 2 0 1 0 0 1 1 +1255 1 2 0 1 0 0 1 1 +1256 1 2 0 1 0 0 1 1 +1257 1 2 0 1 0 0 1 1 +1258 1 2 0 1 0 0 1 1 +1259 1 2 0 1 0 0 1 1 +1260 1 2 0 1 0 0 1 1 +1261 1 2 0 1 0.32789675394694 0 1 1 +1262 1 2 0 1 0.268932872348362 0 1 1 +1263 1 2 0 1 0 0 1 1 +1264 1 2 0 1 2.64317909876506 0 1 1 +1265 1 2 0 1 1.4933132065667 0 1 1 +1266 1 2 0 1 0 0 1 1 +1267 1 2 0 1 0.584092458089193 0 1 1 +1268 1 2 0 1 2.51373351944817 0 1 1 +1269 1 2 0 1 1.80340676837497 0 1 1 +1270 1 2 0 1 0 0 1 1 +1271 1 2 0 1 0 0 1 1 +1272 1 2 0 1 0 0 1 1 +1273 1 2 0 1 0 0 1 1 +1274 1 2 0 1 0 0 1 1 +1275 1 2 0 1 0 0 1 1 +1276 1 2 0 1 0 0 1 1 +1277 1 2 0 1 0 0 1 1 +1278 1 2 0 1 0 0 1 1 +1279 1 2 0 1 0 0 1 1 +1280 1 2 0 1 0 0 1 1 +1281 1 2 0 1 0.250744581222534 0 1 1 +1282 1 2 0 1 0.760214355256822 0 1 1 +1283 1 2 0 1 0 0 1 1 +1284 1 2 0 1 0 0 1 1 +1285 1 2 0 1 0 0 1 1 +1286 1 2 0 1 0 0 1 1 +1287 1 2 0 1 0.238297859827677 0 1 1 +1288 1 2 0 1 0 0 1 1 +1289 1 2 0 1 1.15708703464932 0 1 1 +1290 1 2 0 1 1.00530293252733 0 1 1 +1291 1 2 0 1 0.249645392100016 0 1 1 +1292 1 2 0 1 0 0 1 1 +1293 1 2 0 1 0 0 1 1 +1294 1 2 0 1 0 0 1 1 +1295 1 2 0 1 0 0 1 1 +1296 1 2 0 1 0.231536282433404 0 1 1 +1297 1 2 0 1 2.14849718411764 0 1 1 +1298 1 2 0 1 0.742050197389391 0 1 1
--- a/test-data/toplabels_skm.tabular Wed Mar 25 09:19:46 2020 +0000 +++ b/test-data/toplabels_skm.tabular Thu Apr 23 11:58:52 2020 +0000 @@ -1,21 +1,21 @@ mz r k cluster centers withinss betweenss -1199.55615234375 3 3 1 81 154 3661.33333333333 -1199.55615234375 3 3 2 12.3333333333333 18.6666666666667 3661.33333333333 -1199.55615234375 3 3 3 37 0 3661.33333333333 -1199.59753417969 3 3 1 84 137.2 3658.13333333333 -1199.59753417969 3 3 2 14.3333333333333 144.666666666667 3658.13333333333 -1199.59753417969 3 3 3 34.6 0 3658.13333333333 -1199.55615234375 1 3 1 49.3333333333333 1504.66666666667 2198 -1199.55615234375 1 3 2 12.3333333333333 112.666666666667 2198 -1199.55615234375 1 3 3 39.3333333333333 18.6666666666667 2198 -1199.55615234375 2 3 1 49.3333333333333 1504.66666666667 2198 -1199.55615234375 2 3 2 12.3333333333333 112.666666666667 2198 -1199.55615234375 2 3 3 39.3333333333333 18.6666666666667 2198 -1199.63891601562 3 3 1 62 45.2 2049.02222222222 -1199.63891601562 3 3 2 11 26 2049.02222222222 -1199.63891601562 3 3 3 30.4 0 2049.02222222222 -1199.55615234375 2 2 1 44.3333333333333 1767.33333333333 2048 -1199.55615234375 2 2 2 12.3333333333333 18.6666666666667 2048 -1199.55615234375 3 2 1 44.3333333333333 1767.33333333333 2048 -1199.55615234375 3 2 2 12.3333333333333 18.6666666666667 2048 -1199.59753417969 1 3 1 48 1946 1784.66666666667 +329.083343505859 1 3 1 0.708310013016065 0 3.15454318073589 +329.083343505859 1 3 2 2.06111800670624 0.348399350284836 3.15454318073589 +329.083343505859 1 3 3 1.72517621517181 0.549843039511264 3.15454318073589 +329.083343505859 2 3 1 0.708310013016065 0 3.15454318073589 +329.083343505859 2 3 2 2.06111800670624 0.348399350284836 3.15454318073589 +329.083343505859 2 3 3 1.72517621517181 0.549843039511264 3.15454318073589 +329.083343505859 3 3 1 0.708310013016065 0 3.15454318073589 +329.083343505859 3 3 2 2.06111800670624 0.348399350284836 3.15454318073589 +329.083343505859 3 3 3 1.72517621517181 0.549843039511264 3.15454318073589 +329 1 3 1 0.982837170362473 0 3.09113153043007 +329 1 3 2 2.40426647663116 0.0706077629095319 3.09113153043007 +329 1 3 3 1.07743680477142 0.879613918408614 3.09113153043007 +329 2 3 1 0.982837170362473 0 3.09113153043007 +329 2 3 2 2.40426647663116 0.0706077629095319 3.09113153043007 +329 2 3 3 1.07743680477142 0.879613918408614 3.09113153043007 +329 3 3 1 0.982837170362473 0 3.09113153043007 +329 3 3 2 2.40426647663116 0.0706077629095319 3.09113153043007 +329 3 3 3 1.07743680477142 0.879613918408614 3.09113153043007 +329 1 2 1 0.996351403849466 0.887284567691734 3.08346088114695 +329 1 2 2 2.40426647663116 0.0706077629095319 3.08346088114695
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