changeset 0:f17d3f1a065f draft

planemo upload for repository https://github.com/galaxyproject/tools-iuc/tree/master/tools/msi_filtering commit 3363c40790b0d64a085f980980f4289165eed27f
author galaxyp
date Wed, 28 Feb 2018 14:02:21 -0500
parents
children 98c101b19f3c
files msi_filtering.xml test-data/Analyze75.hdr test-data/Analyze75.img test-data/Analyze75.t2m test-data/Example_Continuous.ibd test-data/Example_Continuous.imzML test-data/analyze_filtered.RData test-data/analyze_filtered.pdf test-data/analyze_matrix.tabular test-data/analyze_originaloutput.RData test-data/featuresofinterest2.tabular test-data/imzml_filtered.RData test-data/imzml_filtered.pdf test-data/inputfeatures.tabular test-data/inputpixels.tabular test-data/inputpixels2.tabular test-data/preprocessing_results1.RData test-data/rdata_matrix.tabular
diffstat 18 files changed, 9365 insertions(+), 0 deletions(-) [+]
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/msi_filtering.xml	Wed Feb 28 14:02:21 2018 -0500
@@ -0,0 +1,361 @@
+<tool id="mass_spectrometry_imaging_filtering" name="MSI filtering" version="1.7.0">
+    <description>tool for filtering mass spectrometry imaging data</description>
+    <requirements>
+        <requirement type="package" version="1.7.0">bioconductor-cardinal</requirement>
+        <requirement type="package" version="2.2.1">r-gridextra</requirement>
+    </requirements>
+    <command detect_errors="exit_code">
+    <![CDATA[
+
+        #if $infile.ext == 'imzml'
+            cp '${infile.extra_files_path}/imzml' infile.imzML &&
+            cp '${infile.extra_files_path}/ibd' infile.ibd &&
+        #elif $infile.ext == 'analyze75'
+            cp '${infile.extra_files_path}/hdr' infile.hdr &&
+            cp '${infile.extra_files_path}/img' infile.img &&
+            cp '${infile.extra_files_path}/t2m' infile.t2m &&
+        #else
+            ln -s $infile infile.RData &&
+        #end if
+        cat '${MSI_subsetting}' &&
+        echo ${MSI_subsetting} &&
+        Rscript '${MSI_subsetting}'
+
+    ]]>
+    </command>
+    <configfiles>
+        <configfile name="MSI_subsetting"><![CDATA[
+
+
+################################# load libraries and read file #########################
+
+
+library(Cardinal)
+library(gridExtra)
+
+## Read MALDI Imaging dataset
+
+#if $infile.ext == 'imzml'
+    msidata = readMSIData('infile.imzML')
+#elif $infile.ext == 'analyze75'
+    msidata = readMSIData('infile.hdr')
+#else
+    load('infile.RData')
+#end if
+
+###################################### inputfile properties in numbers ######################
+
+#if $outputs.outputs_select == "quality_control"
+    ## Number of features (mz)
+    maxfeatures = length(features(msidata))
+    ## Range mz
+    minmz = round(min(mz(msidata)), digits=2)
+    maxmz = round(max(mz(msidata)), digits=2)
+    ## Number of spectra (pixels)
+    pixelcount = length(pixels(msidata))
+    ## Range x coordinates
+    minimumx = min(coord(msidata)[,1])
+    maximumx = max(coord(msidata)[,1])
+    ## Range y coordinates
+    minimumy = min(coord(msidata)[,2])
+    maximumy = max(coord(msidata)[,2])
+    ## Number of intensities > 0
+    npeaks= sum(spectra(msidata)[]>0)
+    ## Spectra multiplied with mz (potential number of peaks)
+    numpeaks = ncol(spectra(msidata)[])*nrow(spectra(msidata)[])
+    ## Percentage of intensities > 0
+    percpeaks = round(npeaks/numpeaks*100, digits=2)
+    ## Number of empty TICs
+    TICs = colSums(spectra(msidata)[])
+    NumemptyTIC = sum(TICs == 0)
+    ## median TIC
+    medint = round(median(TICs), digits=2)
+    ## Store features for QC plot
+    featuresinfile = mz(msidata)
+#end if
+
+
+###################################### filtering of pixels ######################
+#if $inputpixels:
+    input_list = read.delim("$inputpixels", header = FALSE, 
+            na.strings=c("","NA", "#NUM!", "#ZAHL!"), stringsAsFactors = FALSE)
+    validpixels = input_list[,$pixel_column] %in% names(pixels(msidata))
+
+            if (validpixels != 0)
+        {
+            pixelsofinterest = pixels(msidata)[names(pixels(msidata)) %in% input_list[validpixels,$pixel_column]]
+            msidata = msidata[,pixelsofinterest]
+            numberpixels = length(input_list[,$pixel_column])
+        }else {
+            numberpixels = 0
+        }
+
+
+#else
+    input_list = data.frame(0, 0)
+    validpixels=0
+    numberpixels = 0
+#end if
+
+
+
+###################################### filtering of features ######################
+
+#if $inputfeatures:
+    input_features = read.delim("$inputfeatures", header = FALSE,
+                 na.strings=c("","NA", "#NUM!", "#ZAHL!"), stringsAsFactors = FALSE)
+    validfeatures = input_features[,$feature_column] %in% names(features(msidata)) 
+
+            if (validfeatures != 0)
+        {
+            featuresofinterest = features(msidata)[names(features(msidata)) %in% input_features[validfeatures,$feature_column]]
+            msidata = msidata[featuresofinterest,]
+            numberfeatures = length(input_features[,$feature_column])
+        } else {
+            numberfeatures = 0
+        }
+
+
+#else
+    input_features = data.frame(0, 0)
+    validfeatures = 0
+    numberfeatures = 0
+#end if
+
+
+
+
+
+
+# save msidata as Rfile
+save(msidata, file="$msidata_filtered")
+
+###################################### outputfile properties in numbers ######################
+
+#if $outputs.outputs_select == "quality_control"
+
+## Number of features (mz)
+maxfeatures2 = length(features(msidata))
+## Range mz
+minmz2 = round(min(mz(msidata)), digits=2)
+maxmz2 = round(max(mz(msidata)), digits=2)
+## Number of spectra (pixels)
+pixelcount2 = length(pixels(msidata))
+## Range x coordinates
+minimumx2 = min(coord(msidata)[,1])
+maximumx2 = max(coord(msidata)[,1])
+## Range y coordinates
+minimumy2 = min(coord(msidata)[,2])
+maximumy2 = max(coord(msidata)[,2])
+## Number of intensities > 0
+npeaks2= sum(spectra(msidata)[]>0)
+## Spectra multiplied with mz (potential number of peaks)
+numpeaks2 = ncol(spectra(msidata)[])*nrow(spectra(msidata)[])
+## Percentage of intensities > 0
+percpeaks2 = round(npeaks2/numpeaks2*100, digits=2)
+## Number of empty TICs
+TICs2 = colSums(spectra(msidata)[]) 
+NumemptyTIC2 = sum(TICs2 == 0)
+## median TIC
+medint2 = round(median(TICs2), digits=2)
+
+
+properties = c("Number of mz features",
+               "Range of mz values [Da]",
+               "Number of pixels", 
+               "Range of x coordinates", 
+               "Range of y coordinates",
+               "Intensities > 0",
+               "Median TIC per pixel",
+               "Number of zero TICs", 
+               paste0("# pixels in ", "$inputpixels.display_name"), 
+               paste0("# mz in ", "$inputfeatures.display_name"))
+
+before = c(paste0(maxfeatures), 
+           paste0(minmz, " - ", maxmz), 
+           paste0(pixelcount), 
+           paste0(minimumx, " - ", maximumx),  
+           paste0(minimumy, " - ", maximumy), 
+           paste0(percpeaks, " %"), 
+           paste0(medint),
+           paste0(NumemptyTIC), 
+           paste0("input pixels: ", numberpixels),
+           paste0("input mz: ", numberfeatures))
+
+filtered = c(paste0(maxfeatures2), 
+           paste0(minmz2, " - ", maxmz2), 
+           paste0(pixelcount2), 
+           paste0(minimumx2, " - ", maximumx2),  
+           paste0(minimumy2, " - ", maximumy2), 
+           paste0(percpeaks2, " %"), 
+           paste0(medint2),
+           paste0(NumemptyTIC2), 
+           paste0("valid pixels: ", sum(validpixels)),
+           paste0("valid mz: ", sum(validfeatures)))
+
+
+property_df = data.frame(properties, before, filtered)
+
+
+
+######################################## PDF QC #############################################
+
+
+    pdf("filtertool_QC.pdf", fonts = "Times", pointsize = 12)
+    plot(0,type='n',axes=FALSE,ann=FALSE)
+
+    title(main=paste0("Qualitycontrol of filtering tool for file: \n\n", "$infile.display_name"))
+
+
+    grid.table(property_df, rows= NULL)
+
+
+    ### heatmap image as visual pixel control
+
+
+    image(msidata, mz=$outputs.inputmz, plusminus = $outputs.plusminus_dalton, contrast.enhance = "none", 
+          main= paste0($outputs.inputmz," ± ", $outputs.plusminus_dalton, " Da"), ylim = c(maximumy2+0.2*maximumy2,minimumy2-0.2*minimumy2))
+
+    ### control features which are left
+
+    par(mfrow = c(2,1))
+    plot(featuresinfile, ylab = "m/z in Dalton", xlab = "feature index")
+    plot(mz(msidata), ylab = "m/z in Dalton", xlab = "feature index")
+
+
+    dev.off()
+
+#end if
+
+######################################## intensity matrix ##################################
+
+#if $output_matrix:
+
+if (length(features(msidata))> 0 & length(pixels(msidata)) > 0)
+{
+
+    spectramatrix = spectra(msidata)
+    rownames(spectramatrix) = mz(msidata)
+    newmatrix = rbind(pixels(msidata), spectramatrix)
+    write.table(newmatrix[2:nrow(newmatrix),], file="$matrixasoutput", quote = FALSE, row.names = TRUE, col.names=NA, sep = "\t")
+
+}else{
+    print("file has no features or pixels left")
+}
+
+#end if
+
+
+    ]]></configfile>
+    </configfiles>
+    <inputs>
+        <param name="infile" type="data" format="imzml, rdata, analyze75"
+               label="Inputfile as imzML, Analyze7.5 or Cardinal MSImageSet saved as RData"
+                help="Upload composite datatype imzml (ibd+imzML) or analyze75 (hdr+img+t2m) or regular upload .RData (Cardinal MSImageSet)"/>
+        <param name="inputpixels" type="data" optional="true" format="tabular" label="pixels for filtering of MSI data"
+            help="tabular file with pixels of interest in the form x = 1, y = 1"/>
+        <param name="pixel_column" data_ref="inputpixels" optional="true" label="Column with pixels" type="data_column" />
+        <param name="inputfeatures" type="data" optional="true" format="tabular" label="features for filtering of MSI data"
+            help="tabular file with masses of interest in the form mz = 800.05"/>
+        <param name="feature_column" data_ref="inputfeatures" optional="true" label="Column with features" type="data_column" />
+
+        <conditional name="outputs">
+           <param name="outputs_select" type="select" label="Quality control output">
+               <option value="quality_control" selected="True">yes</option>
+               <option value="no_quality_control" >no</option>
+           </param>
+           <when value="quality_control">
+              <param name="inputmz" type="float" value="1296.7" label="Mass for which a heatmap image will be drawn" help="Use a mass which is still present in all pixels to control if the pixel filtering went well"/>
+              <param name="plusminus_dalton" value="0.25" type="float" label="mass range for mz value" help="plusminus mass window in Dalton"/>
+           </when>
+         </conditional>
+         <param name="output_matrix" type="boolean" display="radio" label="Intensity matrix output"/>
+    </inputs>
+    <outputs>
+        <data format="rdata" name="msidata_filtered" label="${tool.name} on $infile.display_name"/>
+        <data format="pdf" name="filtering_qc" from_work_dir="filtertool_QC.pdf" label = "QC ${tool.name} on $infile.display_name">
+            <filter>outputs["outputs_select"] == "quality_control"</filter>
+        </data>
+        <data format="tabular" name="matrixasoutput" label="matrix ${tool.name} on $infile.display_name">
+            <filter>output_matrix</filter>
+        </data>
+    </outputs>
+
+    <tests>
+        <test expect_num_outputs="2">
+            <param name="infile" value="" ftype="imzml">
+                <composite_data value="Example_Continuous.imzML"/>
+                <composite_data value="Example_Continuous.ibd"/>
+            </param>
+            <param name="inputpixels" ftype="tabular" value = "inputpixels.tabular"/>
+            <param name="pixel_column" value="1"/>
+            <param name="inputfeatures" ftype="tabular" value = "inputfeatures.tabular"/>
+            <param name="feature_column" value="2"/>
+
+            <conditional name="outputs">
+                <param name="outputs_select" value="quality_control"/>
+                    <param name="inputmz" value="328.9"/>
+                    <param name="plusminus_dalton" value="0.25"/>
+            </conditional>
+            <output name="filtering_qc" file="imzml_filtered.pdf" compare="sim_size" delta="20000"/>
+            <output name="msidata_filtered" file="imzml_filtered.RData" compare="sim_size" />
+        </test>
+        <test expect_num_outputs="3">
+           <param name="infile" value="" ftype="analyze75">
+                <composite_data value="Analyze75.hdr"/>
+                <composite_data value="Analyze75.img"/>
+                <composite_data value="Analyze75.t2m"/>
+            </param>
+            <param name="inputpixels" ftype="tabular" value = "inputpixels2.tabular"/>
+            <param name="pixel_column" value="1"/>
+            <param name="inputfeatures" ftype="tabular" value = "featuresofinterest2.tabular"/>
+            <param name="feature_column" value="1"/>
+            <conditional name="outputs">
+                <param name="outputs_select" value="quality_control"/>
+                    <param name="inputmz" value="702"/>
+                    <param name="plusminus_dalton" value="0.25"/>
+            </conditional>
+            <param name="output_matrix" value="True"/>
+            <output name="filtering_qc" file="analyze_filtered.pdf" compare="sim_size" delta="20000"/>
+            <output name="msidata_filtered" file="analyze_filtered.RData" compare="sim_size" />
+            <output name="matrixasoutput" file="analyze_matrix.tabular"/>
+        </test>
+        <test expect_num_outputs="1">
+           <param name="infile" value="" ftype="analyze75">
+                <composite_data value="Analyze75.hdr"/>
+                <composite_data value="Analyze75.img"/>
+                <composite_data value="Analyze75.t2m"/>
+            </param>
+            <conditional name="outputs">
+                <param name="outputs_select" value="no_quality_control"/>
+            </conditional>
+            <output name="msidata_filtered" file="analyze_originaloutput.RData" compare="sim_size" />
+        </test>
+        <test expect_num_outputs="2">
+            <param name="infile" value="preprocessing_results1.RData" ftype="rdata"/>
+            <conditional name="outputs">
+                <param name="outputs_select" value="no_quality_control"/>
+            </conditional>
+            <param name="output_matrix" value="True"/>
+            <output name="matrixasoutput" file="rdata_matrix.tabular"/>
+        </test>
+    </tests>
+    <help>
+        <![CDATA[
+
+This tool can filter three types of mass-spectrometry imaging files (see below) for pixels and features of interest. This can be used to keep only pixels in a regions of interest.
+For filtering at least one valid pixel/feature is needed otherwise no filtering will be performed.
+
+Input data: 3 types of input data can be used:
+
+- imzml file (upload imzml and ibd file via the "composite" function) `Introduction to the imzml format <http://ms-imaging.org/wp/introduction/>`_
+- Analyze7.5 (upload hdr, img and t2m file via the "composite" function)
+- Cardinal "MSImageSet" data (with variable name "msidata", saved as .RData)
+
+The output of this tool is a subsetted Cardinal "MSImageSet" with the variable name "msidata" saved as .RData. 
+        ]]>
+    </help>
+    <citations>
+        <citation type="doi">10.1093/bioinformatics/btv146</citation>
+    </citations>
+</tool>
Binary file test-data/Analyze75.hdr has changed
Binary file test-data/Analyze75.img has changed
Binary file test-data/Analyze75.t2m has changed
Binary file test-data/Example_Continuous.ibd has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/Example_Continuous.imzML	Wed Feb 28 14:02:21 2018 -0500
@@ -0,0 +1,373 @@
+<?xml version="1.0" encoding="ISO-8859-1"?>
+<mzML xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0_idx.xsd" version="1.1">
+  <cvList count="3">
+    <cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="1.3.1" URI="http://psidev.info/ms/mzML/psi-ms.obo"/>
+    <cv id="UO" fullName="Unit Ontology" version="1.15" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo"/>
+    <cv id="IMS" fullName="Imaging MS Ontology" version="0.9.1" URI="http://www.maldi-msi.org/download/imzml/imagingMS.obo"/>
+  </cvList>
+  <fileDescription>
+    <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="{554A27FA-79D2-4766-9A2C-862E6D78B1F3}"/>
+      <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="A5BE532D25997B71BE6D20C76561DDC4D5307DDD"/>
+      <cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value=""/>
+    </fileContent>
+    <sourceFileList count="1">
+      <sourceFile id="sf1" name="Example.raw" location="C:\Users\Thorsten Schramm\Documents\Promotion\imzML\Website\files\Beispiel-Dateien\Example images\">
+        <cvParam cvRef="MS" accession="MS:1000563" name="Thermo RAW file" value=""/>
+        <cvParam cvRef="MS" accession="MS:1000768" name="Thermo nativeID format" value=""/>
+        <cvParam cvRef="MS" accession="MS:1000569" name="SHA-1" value="7623BE263B25FF99FDF017154B86FAB742D4BB0B"/>
+      </sourceFile>
+    </sourceFileList>
+    <contact>
+      <cvParam cvRef="MS" accession="MS:1000586" name="contact name" value="Thorsten Schramm"/>
+      <cvParam cvRef="MS" accession="MS:1000590" name="contact organization" value="Institut für Anorganische und Analytische Chemie"/>
+      <cvParam cvRef="MS" accession="MS:1000587" name="contact address" value="Schubertstraße 60, Haus 16, Gießen, Germany"/>
+      <cvParam cvRef="MS" accession="MS:1000589" name="contact email" value="thorsten.schramm@anorg.chemie.uni-.giessen.de"/>
+    </contact>
+  </fileDescription>
+  <referenceableParamGroupList count="4">
+    <referenceableParamGroup id="mzArray">
+      <cvParam cvRef="MS" accession="MS:1000576" name="no compression" value=""/>
+      <cvParam cvRef="MS" accession="MS:1000514" name="m/z array" value="" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
+      <cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true"/>
+      <cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value=""/>
+    </referenceableParamGroup>
+    <referenceableParamGroup id="intensityArray">
+      <cvParam cvRef="MS" accession="MS:1000576" name="no compression" value=""/>
+      <cvParam cvRef="MS" accession="MS:1000515" name="intensity array" value="" unitCvRef="MS" unitAccession="MS:1000131" unitName="number of counts"/>
+      <cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true"/>
+      <cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value=""/>
+    </referenceableParamGroup>
+    <referenceableParamGroup id="scan1">
+      <cvParam cvRef="MS" accession="MS:1000093" name="increasing m/z scan" value=""/>
+      <cvParam cvRef="MS" accession="MS:1000095" name="linear" value=""/>
+      <cvParam cvRef="MS" accession="MS:1000512" name="filter string" value="ITMS - p NSI Full ms [100,00-800,00]"/>
+    </referenceableParamGroup>
+    <referenceableParamGroup id="spectrum1">
+      <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value=""/>
+      <cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="0"/>
+      <cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value=""/>
+      <cvParam cvRef="MS" accession="MS:1000129" name="negative scan" value=""/>
+    </referenceableParamGroup>
+  </referenceableParamGroupList>
+  <sampleList count="1">
+    <sample id="sample1" name="Sample1">
+      <cvParam cvRef="MS" accession="MS:1000001" name="sample number" value="1"/>
+    </sample>
+  </sampleList>
+  <softwareList count="2">
+    <software id="Xcalibur" version="2.2">
+      <cvParam cvRef="MS" accession="MS:1000532" name="Xcalibur" value=""/>
+    </software>
+    <software id="TMC" version="1.1 beta">
+      <cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value=""/>
+    </software>
+  </softwareList>
+  <scanSettingsList count="1">
+    <scanSettings id="scansettings1">
+      <cvParam cvRef="IMS" accession="IMS:1000401" name="top down" value=""/>
+      <cvParam cvRef="IMS" accession="IMS:1000413" name="flyback" value=""/>
+      <cvParam cvRef="IMS" accession="IMS:1000480" name="horizontal line scan" value=""/>
+      <cvParam cvRef="IMS" accession="IMS:1000491" name="linescan left right" value=""/>
+      <cvParam cvRef="IMS" accession="IMS:1000042" name="max count of pixel x" value="3"/>
+      <cvParam cvRef="IMS" accession="IMS:1000043" name="max count of pixel y" value="3"/>
+      <cvParam cvRef="IMS" accession="IMS:1000044" name="max dimension x" value="300" unitCvRef="UO" unitAccession="UO:0000017" unitName="micrometer"/>
+      <cvParam cvRef="IMS" accession="IMS:1000045" name="max dimension y" value="300" unitCvRef="UO" unitAccession="UO:0000017" unitName="micrometer"/>
+      <cvParam cvRef="IMS" accession="IMS:1000046" name="pixel size x" value="100" unitCvRef="UO" unitAccession="UO:0000017" unitName="micrometer"/>
+      <cvParam cvRef="IMS" accession="IMS:1000047" name="pixel size y" value="100" unitCvRef="UO" unitAccession="UO:0000017" unitName="micrometer"/>
+      <cvParam cvRef="MS" accession="MS:1000836" name="dried dropplet" value=""/>
+      <cvParam cvRef="MS" accession="MS:1000835" name="matrix solution concentration" value="10"/>
+      <cvParam cvRef="MS" accession="MS:1000834" name="matrix solution" value="DHB"/>
+    </scanSettings>
+  </scanSettingsList>
+  <instrumentConfigurationList count="1">
+    <instrumentConfiguration id="LTQFTUltra0">
+      <cvParam cvRef="MS" accession="MS:1000557" name="LTQ FT Ultra" value=""/>
+      <cvParam cvRef="MS" accession="MS:1000529" name="instrument serial number" value="none"/>
+      <componentList count="3">
+        <source order="1">
+          <cvParam cvRef="MS" accession="MS:1000073" name="electrospray ionization" value=""/>
+          <cvParam cvRef="MS" accession="MS:1000485" name="nanospray inlet" value=""/>
+          <cvParam cvRef="MS" accession="MS:1000843" name="wavelength" value="337"/>
+          <cvParam cvRef="MS" accession="MS:1000844" name="focus diameter x" value="10"/>
+          <cvParam cvRef="MS" accession="MS:1000845" name="focus diameter y" value="10"/>
+          <cvParam cvRef="MS" accession="MS:1000846" name="pulse energy" value="10"/>
+          <cvParam cvRef="MS" accession="MS:1000847" name="pulse duration" value="10"/>
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Binary file test-data/analyze_filtered.RData has changed
Binary file test-data/analyze_filtered.pdf has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/analyze_matrix.tabular	Wed Feb 28 14:02:21 2018 -0500
@@ -0,0 +1,102 @@
+	x = 1, y = 1	x = 3, y = 1	x = 1, y = 2	x = 3, y = 2	x = 1, y = 3
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Binary file test-data/analyze_originaloutput.RData has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/featuresofinterest2.tabular	Wed Feb 28 14:02:21 2018 -0500
@@ -0,0 +1,101 @@
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+"m/z = 701.33"
+"m/z = 701.35"
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+"m/z = 702.55"
+"m/z = 702.57"
+"m/z = 702.58"
+"m/z = 702.6"
+"m/z = 702.61"
+"m/z = 702.63"
+"m/z = 702.65"
+"m/z = 702.66"
+"m/z = 702.68"
+"m/z = 702.69"
+"m/z = 702.71"
+"m/z = 702.73"
+"m/z = 702.74"
+"m/z = 702.76"
+"m/z = 702.77"
+"m/z = 702.79"
+"m/z = 702.8"
+"m/z = 702.82"
+"m/z = 702.84"
+"m/z = 702.85"
+"m/z = 702.87"
+"m/z = 702.88"
+"m/z = 702.9"
Binary file test-data/imzml_filtered.RData has changed
Binary file test-data/imzml_filtered.pdf has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/inputfeatures.tabular	Wed Feb 28 14:02:21 2018 -0500
@@ -0,0 +1,17 @@
+	m/z = 100.08
+	m/z = 100.17
+	m/z = 100.25
+	m/z = 100.33
+	m/z = 100.42
+	m/z = 100.5
+	m/z = 799.5
+	m/z = 799.58
+	m/z = 799.67
+	m/z = 799.75
+	m/z = 799.8
+	m/z = 799.83
+	m/z = 799.92
+	m/z = 328.92
+	m/z = 329
+	m/z = 329.08
+	m/z = 328.83
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/inputpixels.tabular	Wed Feb 28 14:02:21 2018 -0500
@@ -0,0 +1,6 @@
+x = 1, y = 1
+x = 1, y = 2
+x = 1, y = 3
+x = 3, y = 1
+x = 3, y = 2
+x = 3, y = 3
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/inputpixels2.tabular	Wed Feb 28 14:02:21 2018 -0500
@@ -0,0 +1,5 @@
+x = 1, y = 1
+x = 1, y = 2
+x = 1, y = 3
+x = 3, y = 2
+x = 3, y = 1
Binary file test-data/preprocessing_results1.RData has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/rdata_matrix.tabular	Wed Feb 28 14:02:21 2018 -0500
@@ -0,0 +1,8400 @@
+	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
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