Mercurial > repos > galaxyp > cardinal_classification

changeset 9:60a70b5fb67c draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
"planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/cardinal commit e499c9124d3fd85a7fc47b95c206ce91a5e3678c-dirty"
author galaxyp
date Tue, 03 Nov 2020 22:08:53 +0000
parents 298ead62376b
children 4672252da0a0
files classification.xml macros.xml test-data/112_auto_combined.ibd test-data/112_auto_combined.imzml test-data/112_auto_combined.imzml.txt test-data/112_auto_combined_QC.pdf test-data/123_combined.ibd test-data/123_combined.imzml test-data/123_combined.imzml.txt test-data/123_combined_QC.pdf test-data/123_combined_auto.ibd test-data/123_combined_auto.imzml test-data/123_combined_auto.imzml.txt test-data/123_combined_auto.pdf test-data/12_combined.ibd test-data/12_combined.imzml test-data/12_combined.imzml.txt test-data/12_combined_QC.pdf test-data/2123_auto_combined.ibd test-data/2123_auto_combined.imzml test-data/2123_auto_combined.imzml.txt test-data/2123_auto_combined_QC.pdf test-data/Heatmaps_LM8_file16.pdf test-data/Heatmaps_analyze75.pdf test-data/Heatmaps_imzml.pdf test-data/Heatmaps_processed.pdf test-data/Heatmaps_rdata.pdf test-data/Plot_analyze75.pdf test-data/Plot_analyze75_allpixels.pdf test-data/Plot_imzml.pdf test-data/Plot_picked.pdf test-data/Plot_processed.pdf test-data/Plot_rdata.pdf test-data/QC_analyze75.pdf test-data/QC_empty_spectra.pdf test-data/QC_imzml.pdf test-data/QC_rdata.pdf test-data/analyze75_filtered2.pdf test-data/centroids_proc.pdf test-data/centroids_rdata.pdf test-data/cluster_skm.RData test-data/imzml_filtered3.pdf test-data/imzml_filtered4.pdf test-data/imzml_filtered5.pdf test-data/imzml_filtered8.pdf test-data/kmeans_analyze.pdf test-data/out3.ibd test-data/out3.imzml test-data/out3.imzml.txt test-data/out4.ibd test-data/out4.imzml test-data/out4.imzml.txt test-data/out5.ibd test-data/out5.imzml test-data/out5.imzml.txt test-data/out6.ibd test-data/out6.imzml test-data/out6.imzml.txt test-data/out7.ibd test-data/out7.imzml test-data/out7.imzml.txt test-data/out8.ibd test-data/out8.imzml test-data/out8.imzml.txt test-data/pca_imzml.pdf test-data/picked.ibd test-data/picked.imzml test-data/picked.imzml.txt test-data/picked_QC.pdf test-data/preprocessing_results1.ibd test-data/preprocessing_results1.imzml test-data/preprocessing_results1.imzml.txt test-data/preprocessing_results1.pdf test-data/preprocessing_results2.ibd test-data/preprocessing_results2.imzml test-data/preprocessing_results2.imzml.txt test-data/preprocessing_results2.pdf test-data/preprocessing_results3.ibd test-data/preprocessing_results3.imzml test-data/preprocessing_results3.imzml.txt test-data/preprocessing_results3.pdf test-data/preprocessing_results4.ibd test-data/preprocessing_results4.imzml test-data/preprocessing_results4.imzml.txt test-data/preprocessing_results4.pdf test-data/preprocessing_results5.ibd test-data/preprocessing_results5.imzml test-data/preprocessing_results5.imzml.txt test-data/preprocessing_results5.pdf test-data/rdata_notfiltered.pdf test-data/test1.pdf test-data/test2.pdf test-data/test2.rdata test-data/test3.pdf test-data/test4.pdf test-data/test4.rdata test-data/test5.pdf test-data/test6.pdf test-data/test6.rdata test-data/test7.pdf test-data/test7.rdata
diffstat 101 files changed, 212 insertions(+), 172 deletions(-) [+]
line wrap: on
line diff
--- a/classification.xml	Wed May 13 17:52:13 2020 +0000
+++ b/classification.xml	Tue Nov 03 22:08:53 2020 +0000
@@ -1,11 +1,11 @@
-<tool id="cardinal_classification" name="MSI classification" version="@VERSION@.1">
+<tool id="cardinal_classification" name="MSI classification" version="@VERSION@.0">
     <description>spatial classification of mass spectrometry imaging data</description>
     <macros>
         <import>macros.xml</import>
     </macros>
     <expand macro="requirements">
         <requirement type="package" version="2.3">r-gridextra</requirement>
-        <requirement type="package" version="3.2.1">r-ggplot2</requirement>
+        <requirement type="package" version="3.3.2">r-ggplot2</requirement>
     </expand>
     <command detect_errors="exit_code">
     <![CDATA[
@@ -618,7 +618,23 @@
                 coord_labels = aggregate(cbind(x,y)~predicted_classes, data=prediction_df, mean, na.rm=TRUE, na.action="na.pass")
                 coord_labels\$file_number = gsub( "_.*$", "", coord_labels\$predicted_classes)
                 print(prediction_plot)
+                
+                
+               ## image with right and wrong classes: 
+               comparison_df = cbind(prediction_df, y_vector)
+               comparison_df\$correct<- ifelse(comparison_df\$predicted_classes==comparison_df\$y_vector, T, F)
 
+               correctness_plot = ggplot(comparison_df, aes(x=x, y=y, fill=correct))+
+                       geom_tile() +
+                       coord_fixed()+
+                       ggtitle("Correctness of classification")+
+                       theme_bw()+
+                       theme(text=element_text(family="ArialMT", face="bold", size=15))+
+                       theme(legend.position="bottom",legend.direction="vertical")+
+                       guides(fill=guide_legend(ncol=2,byrow=TRUE))
+               ## coord_labels = aggregate(cbind(x,y)~correct, data=comparison_df, mean, na.rm=TRUE, na.action="na.pass")
+                ##coord_labels\$file_number = gsub( "_.*$", "", coord_labels\$predicted_classes)
+                print(correctness_plot)
 
                 ## optional output as .RData
                 #if $output_rdata:
@@ -690,6 +706,25 @@
         coord_labels = aggregate(cbind(x,y)~predicted_classes, data=prediction_df, mean, na.rm=TRUE, na.action="na.pass")
         coord_labels\$file_number = gsub( "_.*$", "", coord_labels\$predicted_classes)
         print(prediction_plot)
+        
+        ## image with right and wrong classes:     
+
+	comparison_df = cbind(prediction_df, new_y_vector)
+	comparison_df\$correct<- as.factor(ifelse(comparison_df\$predicted_classes==comparison_df\$new_y_vector, T, F))
+
+	correctness_plot = ggplot(comparison_df, aes(x=x, y=y, fill=correct))+
+                       geom_tile()+
+                       scale_fill_manual(values = c("TRUE" = "orange","FALSE" = "darkblue"))+
+                       coord_fixed()+
+                       ggtitle("Correctness of classification")+
+                       theme_bw()+
+                       theme(text=element_text(family="ArialMT", face="bold", size=15))+
+                       theme(legend.position="bottom",legend.direction="vertical")+
+                       guides(fill=guide_legend(ncol=2,byrow=TRUE))
+               ## coord_labels = aggregate(cbind(x,y)~correct, data=comparison_df, mean, na.rm=TRUE, na.action="na.pass")
+                ##coord_labels\$file_number = gsub( "_.*$", "", coord_labels\$predicted_classes)
+        print(correctness_plot)
+                
 
         ## Summary table prediction
         summary_table = summary(prediction)\$accuracy[[names(prediction@resultData)]]
--- a/macros.xml	Wed May 13 17:52:13 2020 +0000
+++ b/macros.xml	Tue Nov 03 22:08:53 2020 +0000
@@ -1,10 +1,10 @@
 <macros>
-    <token name="@VERSION@">2.4.0</token>
+    <token name="@VERSION@">2.6.0</token>
 
     <xml name="requirements">
         <requirements>
             <requirement type="package" version="@VERSION@">bioconductor-cardinal</requirement>
-            <requirement type="package" version="3.6.1">r-base</requirement>
+            <!--requirement type="package" version="3.6.1">r-base</requirement-->
             <yield/>
         </requirements>
     </xml>
@@ -117,6 +117,13 @@
     <token name="@DATA_PROPERTIES_INRAM@"><![CDATA[ 
 ########################### QC numbers ########################
 ## including intensity calculations which need data in RAM
+
+	int_matrix = as.matrix(spectra(msidata)) ## only load once into RAM, then re-use
+	## Number of NA in spectra matrix
+        NAcount = sum(is.na(int_matrix))
+	## replace NA with zero to calculate data properties based on intensity matrix, no change in msidata
+	int_matrix[is.na(int_matrix)] <- 0
+	
         ## Number of features (mz)
         maxfeatures = length(features(msidata))
         ## Range mz
@@ -131,14 +138,12 @@
         minimumy = min(coord(msidata)[,2])
         maximumy = max(coord(msidata)[,2])
         ## Range of intensities
-        minint = round(min(as.matrix(spectra(msidata)), na.rm=TRUE), digits=2)
-        maxint = round(max(as.matrix(spectra(msidata)), na.rm=TRUE), digits=2)
+        minint = round(min(int_matrix), digits=2)
+        maxint = round(max(int_matrix), digits=2)
         ## Number of intensities > 0, for if conditions
-        npeaks= sum(as.matrix(spectra(msidata))>0, na.rm=TRUE)
+        npeaks= sum(int_matrix>0)
         ## Number of NA in spectra matrix
-        NAcount = sum(is.na(spectra(msidata)))
-        ## Number of NA in spectra matrix
-        infcount = sum(is.infinite(as.matrix(spectra(msidata))))
+        infcount = sum(is.infinite(int_matrix))
         ## Number of duplicated coordinates
         dupl_coord = sum(duplicated(coord(msidata)))
         properties = c("Number of m/z features",
@@ -175,7 +180,7 @@
 
             - imzml file (upload imzml and ibd file via the "composite" function) `Introduction to the imzml format <https://ms-imaging.org/wp/imzml/>`_
             - Analyze7.5 (upload hdr, img and t2m file via the "composite" function)
-            - Cardinal "MSImageSet" data saved as .RData
+            - Cardinal "MSImageSet" or "MSImagingExperiment" saved as .RData
     ]]></token>
     <token name="@MZ_TABULAR_INPUT_DESCRIPTION@"><![CDATA[
         - Optional tabular file with m/z values: 
@@ -243,7 +248,7 @@
             </param>
             <when value="no_processed"/>
             <when value="processed">
-                <param name="accuracy" type="float" value="50" label="Mass accuracy to which the m/z values will be binned" help="This should be set to the native accuracy of the mass spectrometer, if known"/>
+                <param name="accuracy" type="float" value="50" label="Mass accuracy to which the m/z values will be binned"/>
                 <param name="units" display="radio" type="select" label="Unit of the mass accuracy" help="either m/z or ppm">
                     <option value="mz" >mz</option>
                     <option value="ppm" selected="True" >ppm</option>
Binary file test-data/112_auto_combined.ibd has changed
--- a/test-data/112_auto_combined.imzml	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/112_auto_combined.imzml	Tue Nov 03 22:08:53 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="de720b1f-c3fa-4596-b054-284efaff29fc" />
-			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="040b9782d76e25ebe9a6b7c27fdda7e27e711674" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="23f1e1c8-aaa5-4d04-ab81-da14f7d24507" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="b2e009b6e72791420e704b751b4fc1a0f36bf420" />
 			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
 		</fileContent>
 	</fileDescription>
@@ -42,7 +42,7 @@
 		</sample>
 	</sampleList>
 	<softwareList count="1">
-		<software id="Cardinal" version="2.4.0">
+		<software id="Cardinal" version="2.6.0">
 			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
 		</software>
 	</softwareList>
--- a/test-data/112_auto_combined.imzml.txt	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/112_auto_combined.imzml.txt	Tue Nov 03 22:08:53 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 556
--rw-r--r-- 1 meli meli 537552 Apr 21 12:46 ibd
--rw-r--r-- 1 meli meli  27497 Apr 21 12:46 imzml
+-rw-rw-r-- 1 meli meli 537552 Aug 30 13:50 ibd
+-rw-rw-r-- 1 meli meli  27497 Aug 30 13:50 imzml
Binary file test-data/112_auto_combined_QC.pdf has changed
Binary file test-data/123_combined.ibd has changed
--- a/test-data/123_combined.imzml	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/123_combined.imzml	Tue Nov 03 22:08:53 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="c9f19079-a92c-4995-b4ee-48d2766994a8" />
-			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="889b1020d3d844330f13a360be4b2bd0b65d11a1" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="383dcc6e-fa4e-4ffe-8523-9cd0c3bd2571" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="2cd98028c7ab9bd53b698168b508a0ac74f256c9" />
 			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
 		</fileContent>
 	</fileDescription>
@@ -42,7 +42,7 @@
 		</sample>
 	</sampleList>
 	<softwareList count="1">
-		<software id="Cardinal" version="2.4.0">
+		<software id="Cardinal" version="2.6.0">
 			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
 		</software>
 	</softwareList>
--- a/test-data/123_combined.imzml.txt	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/123_combined.imzml.txt	Tue Nov 03 22:08:53 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 452
--rw-r--r-- 1 meli meli 436764 Apr 21 12:41 ibd
--rw-r--r-- 1 meli meli  22855 Apr 21 12:41 imzml
+-rw-rw-r-- 1 meli meli 436764 Aug 30 13:46 ibd
+-rw-rw-r-- 1 meli meli  22855 Aug 30 13:46 imzml
Binary file test-data/123_combined_QC.pdf has changed
Binary file test-data/123_combined_auto.ibd has changed
--- a/test-data/123_combined_auto.imzml	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/123_combined_auto.imzml	Tue Nov 03 22:08:53 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="386d1a7c-e065-4bf1-96a6-019586133b29" />
-			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="9bdafd878211e7d0c8fd0ef11bd534cbacfe7d40" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="ae23e625-6ac2-4a33-be4a-b73af67bc0dd" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="1b81e4b14567ea9da1177c0490f636d0823b2aac" />
 			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
 		</fileContent>
 	</fileDescription>
@@ -42,7 +42,7 @@
 		</sample>
 	</sampleList>
 	<softwareList count="1">
-		<software id="Cardinal" version="2.4.0">
+		<software id="Cardinal" version="2.6.0">
 			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
 		</software>
 	</softwareList>
--- a/test-data/123_combined_auto.imzml.txt	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/123_combined_auto.imzml.txt	Tue Nov 03 22:08:53 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 452
--rw-r--r-- 1 meli meli 436764 Apr 21 12:43 ibd
--rw-r--r-- 1 meli meli  22860 Apr 21 12:43 imzml
+-rw-rw-r-- 1 meli meli 436764 Aug 30 13:48 ibd
+-rw-rw-r-- 1 meli meli  22860 Aug 30 13:48 imzml
Binary file test-data/123_combined_auto.pdf has changed
Binary file test-data/12_combined.ibd has changed
--- a/test-data/12_combined.imzml	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/12_combined.imzml	Tue Nov 03 22:08:53 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="57f26041-833d-4843-ba25-0037f2c35f51" />
-			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="c271b37214900da9960cd3bcb748cc5bc377cfec" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="85ec7820-8e87-4fb2-b74a-5b9cd8cf24d6" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="d8a4e14091441873e8969f3b6b249f55b4d95146" />
 			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
 		</fileContent>
 	</fileDescription>
@@ -42,7 +42,7 @@
 		</sample>
 	</sampleList>
 	<softwareList count="1">
-		<software id="Cardinal" version="2.4.0">
+		<software id="Cardinal" version="2.6.0">
 			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
 		</software>
 	</softwareList>
--- a/test-data/12_combined.imzml.txt	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/12_combined.imzml.txt	Tue Nov 03 22:08:53 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 352
--rw-r--r-- 1 meli meli 335976 Apr 21 12:45 ibd
--rw-r--r-- 1 meli meli  18225 Apr 21 12:45 imzml
+-rw-rw-r-- 1 meli meli 335976 Aug 30 13:49 ibd
+-rw-rw-r-- 1 meli meli  18225 Aug 30 13:49 imzml
Binary file test-data/12_combined_QC.pdf has changed
Binary file test-data/2123_auto_combined.ibd has changed
--- a/test-data/2123_auto_combined.imzml	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/2123_auto_combined.imzml	Tue Nov 03 22:08:53 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="1c0a127a-8417-47ef-a049-553b9d56de81" />
-			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="5113bf7d09e0b1a584238aa6c5242f50eeef839b" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="d5abe155-9afd-4249-aaf3-8fc631c1fd10" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="3c93096f299dc50ca088d712feca19f8bf2d5152" />
 			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
 		</fileContent>
 	</fileDescription>
@@ -42,7 +42,7 @@
 		</sample>
 	</sampleList>
 	<softwareList count="1">
-		<software id="Cardinal" version="2.4.0">
+		<software id="Cardinal" version="2.6.0">
 			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
 		</software>
 	</softwareList>
--- a/test-data/2123_auto_combined.imzml.txt	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/2123_auto_combined.imzml.txt	Tue Nov 03 22:08:53 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 656
--rw-r--r-- 1 meli meli 638340 Apr 21 12:46 ibd
--rw-r--r-- 1 meli meli  32132 Apr 21 12:46 imzml
+-rw-rw-r-- 1 meli meli 638340 Aug 30 13:50 ibd
+-rw-rw-r-- 1 meli meli  32132 Aug 30 13:50 imzml
Binary file test-data/2123_auto_combined_QC.pdf has changed
Binary file test-data/Heatmaps_LM8_file16.pdf has changed
Binary file test-data/Heatmaps_analyze75.pdf has changed
Binary file test-data/Heatmaps_imzml.pdf has changed
Binary file test-data/Heatmaps_processed.pdf has changed
Binary file test-data/Heatmaps_rdata.pdf has changed
Binary file test-data/Plot_analyze75.pdf has changed
Binary file test-data/Plot_analyze75_allpixels.pdf has changed
Binary file test-data/Plot_imzml.pdf has changed
Binary file test-data/Plot_picked.pdf has changed
Binary file test-data/Plot_processed.pdf has changed
Binary file test-data/Plot_rdata.pdf has changed
Binary file test-data/QC_analyze75.pdf has changed
Binary file test-data/QC_empty_spectra.pdf has changed
Binary file test-data/QC_imzml.pdf has changed
Binary file test-data/QC_rdata.pdf has changed
Binary file test-data/analyze75_filtered2.pdf has changed
Binary file test-data/centroids_proc.pdf has changed
Binary file test-data/centroids_rdata.pdf has changed
Binary file test-data/cluster_skm.RData has changed
Binary file test-data/imzml_filtered3.pdf has changed
Binary file test-data/imzml_filtered4.pdf has changed
Binary file test-data/imzml_filtered5.pdf has changed
Binary file test-data/imzml_filtered8.pdf has changed
Binary file test-data/kmeans_analyze.pdf has changed
Binary file test-data/out3.ibd has changed
--- a/test-data/out3.imzml	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/out3.imzml	Tue Nov 03 22:08:53 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="7cde7a72-9a6b-4ed9-a809-79ca20bf45b4" />
-			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="4a26497a6ddfc9a61e9c0e463e4c246c5d734f80" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="97f42eea-750c-49e4-b46d-08c548dc3b9d" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="4e046226f81e9c78255df625ca3546ef26dd0693" />
 			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
 		</fileContent>
 	</fileDescription>
@@ -42,7 +42,7 @@
 		</sample>
 	</sampleList>
 	<softwareList count="1">
-		<software id="Cardinal" version="2.4.0">
+		<software id="Cardinal" version="2.6.0">
 			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
 		</software>
 	</softwareList>
--- a/test-data/out3.imzml.txt	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/out3.imzml.txt	Tue Nov 03 22:08:53 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 24
--rw-r--r-- 1 meli meli 9616 Mär 24 20:25 ibd
--rw-r--r-- 1 meli meli 8958 Mär 24 20:25 imzml
+-rw-rw-r-- 1 meli meli 9616 Sep 27 10:51 ibd
+-rw-rw-r-- 1 meli meli 8958 Sep 27 10:51 imzml
Binary file test-data/out4.ibd has changed
--- a/test-data/out4.imzml	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/out4.imzml	Tue Nov 03 22:08:53 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="b0dec95e-b66f-4c3f-86df-166d942f42c3" />
-			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="d9b557cf2c0e15a0cdd863e50897b07a55a26f31" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="37f3f75a-82c4-47c5-b78e-28fb8697e59b" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="1746fd2ec8a12707330a78ff5a0ff98cb53dca42" />
 			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
 		</fileContent>
 	</fileDescription>
@@ -42,7 +42,7 @@
 		</sample>
 	</sampleList>
 	<softwareList count="1">
-		<software id="Cardinal" version="2.4.0">
+		<software id="Cardinal" version="2.6.0">
 			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
 		</software>
 	</softwareList>
--- a/test-data/out4.imzml.txt	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/out4.imzml.txt	Tue Nov 03 22:08:53 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 44
--rw-r--r-- 1 meli meli 28792 Mär 24 19:23 ibd
--rw-r--r-- 1 meli meli 12046 Mär 24 19:23 imzml
+-rw-rw-r-- 1 meli meli 28792 Sep 27 10:52 ibd
+-rw-rw-r-- 1 meli meli 12046 Sep 27 10:52 imzml
Binary file test-data/out5.ibd has changed
--- a/test-data/out5.imzml	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/out5.imzml	Tue Nov 03 22:08:53 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="87b0ab73-abe6-4eb6-91ba-b6d493a343bc" />
-			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="9de3a02d0943ecda0717845511a8f7b8f58d1db7" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="37236c7e-6e93-4ccc-9111-1b1153aac713" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="ccb886aaf3cb7564f518884413ea988c59a1de57" />
 			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
 		</fileContent>
 	</fileDescription>
@@ -42,7 +42,7 @@
 		</sample>
 	</sampleList>
 	<softwareList count="1">
-		<software id="Cardinal" version="2.4.0">
+		<software id="Cardinal" version="2.6.0">
 			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
 		</software>
 	</softwareList>
--- a/test-data/out5.imzml.txt	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/out5.imzml.txt	Tue Nov 03 22:08:53 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 20
--rw-r--r-- 1 meli meli   380 Mär 24 19:24 ibd
--rw-r--r-- 1 meli meli 13525 Mär 24 19:24 imzml
+-rw-rw-r-- 1 meli meli   380 Sep 27 10:53 ibd
+-rw-rw-r-- 1 meli meli 13525 Sep 27 10:53 imzml
Binary file test-data/out6.ibd has changed
--- a/test-data/out6.imzml	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/out6.imzml	Tue Nov 03 22:08:53 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="8b625a26-987e-4e32-b7d4-729efe840814" />
-			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="78e6eb56507d789575ee0495e60f9d44a192c0dd" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="734d4b50-4440-4747-a0e9-de78974d1487" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="b1636b28fd4e0ab9caf5aaa4c1a40760030a4e73" />
 			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
 		</fileContent>
 	</fileDescription>
@@ -42,7 +42,7 @@
 		</sample>
 	</sampleList>
 	<softwareList count="1">
-		<software id="Cardinal" version="2.4.0">
+		<software id="Cardinal" version="2.6.0">
 			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
 		</software>
 	</softwareList>
--- a/test-data/out6.imzml.txt	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/out6.imzml.txt	Tue Nov 03 22:08:53 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 164
--rw-r--r-- 1 meli meli 146896 Mär 24 19:25 ibd
--rw-r--r-- 1 meli meli  18221 Mär 24 19:25 imzml
+-rw-rw-r-- 1 meli meli 146896 Sep 27 10:53 ibd
+-rw-rw-r-- 1 meli meli  18221 Sep 27 10:53 imzml
Binary file test-data/out7.ibd has changed
--- a/test-data/out7.imzml	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/out7.imzml	Tue Nov 03 22:08:53 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="bf61653e-aa1a-4f9a-a84d-3ff3435ee7fe" />
-			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="352c33defde6728b7dfb83e18ed1c433fa4b8697" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="f81632b3-50b0-4a57-88a2-5f7cf97f9bae" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="9f88294c3cff3e8c30e80632d6ad616b7db18089" />
 			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
 		</fileContent>
 	</fileDescription>
@@ -42,7 +42,7 @@
 		</sample>
 	</sampleList>
 	<softwareList count="1">
-		<software id="Cardinal" version="2.4.0">
+		<software id="Cardinal" version="2.6.0">
 			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
 		</software>
 	</softwareList>
--- a/test-data/out7.imzml.txt	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/out7.imzml.txt	Tue Nov 03 22:08:53 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 116
--rw-r--r-- 1 meli meli 95976 Mär 24 19:26 ibd
--rw-r--r-- 1 meli meli 18199 Mär 24 19:26 imzml
+-rw-rw-r-- 1 meli meli 95976 Sep 27 10:54 ibd
+-rw-rw-r-- 1 meli meli 18199 Sep 27 10:54 imzml
Binary file test-data/out8.ibd has changed
--- a/test-data/out8.imzml	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/out8.imzml	Tue Nov 03 22:08:53 2020 +0000
@@ -9,9 +9,9 @@
 		<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="ace74b18-25e2-4722-89f4-6eedc2b62ed8" />
-			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="41d580d8acf3e67df8b63f001fe941da7334861b" />
-			<cvParam cvRef="IMS" accession="IMS:1000031" name="processed" value="" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="02059ae7-7beb-4ecf-92ae-7a767e04bf43" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="dc3960918fa3008824889b4ac142be1d0534ded8" />
+			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
 		</fileContent>
 	</fileDescription>
 	<referenceableParamGroupList count="4">
@@ -42,7 +42,7 @@
 		</sample>
 	</sampleList>
 	<softwareList count="1">
-		<software id="Cardinal" version="2.4.0">
+		<software id="Cardinal" version="2.6.0">
 			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
 		</software>
 	</softwareList>
@@ -90,15 +90,15 @@
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="mzArray" />
 						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="10367" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="41468" />
 						<binary />
 					</binaryDataArray>
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="intensityArray" />
-						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="33612" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="41484" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="10367" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="41468" />
 						<binary />
 					</binaryDataArray>
 				</binaryDataArrayList>
@@ -118,16 +118,16 @@
 				<binaryDataArrayList count="2">
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="mzArray" />
-						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="67208" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="10367" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="41468" />
 						<binary />
 					</binaryDataArray>
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="intensityArray" />
-						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="100804" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="82952" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="10367" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="41468" />
 						<binary />
 					</binaryDataArray>
 				</binaryDataArrayList>
@@ -147,16 +147,16 @@
 				<binaryDataArrayList count="2">
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="mzArray" />
-						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="134400" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="10367" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="41468" />
 						<binary />
 					</binaryDataArray>
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="intensityArray" />
-						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="167996" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="124420" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="10367" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="41468" />
 						<binary />
 					</binaryDataArray>
 				</binaryDataArrayList>
@@ -176,16 +176,16 @@
 				<binaryDataArrayList count="2">
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="mzArray" />
-						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="201592" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="10367" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="41468" />
 						<binary />
 					</binaryDataArray>
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="intensityArray" />
-						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="235188" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="165888" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="10367" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="41468" />
 						<binary />
 					</binaryDataArray>
 				</binaryDataArrayList>
@@ -205,16 +205,16 @@
 				<binaryDataArrayList count="2">
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="mzArray" />
-						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="268784" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="10367" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="41468" />
 						<binary />
 					</binaryDataArray>
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="intensityArray" />
-						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="302380" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="207356" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="10367" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="41468" />
 						<binary />
 					</binaryDataArray>
 				</binaryDataArrayList>
--- a/test-data/out8.imzml.txt	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/out8.imzml.txt	Tue Nov 03 22:08:53 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
-total 348
--rw-r--r-- 1 meli meli 335976 Mär 24 19:27 ibd
--rw-r--r-- 1 meli meli  12402 Mär 24 19:27 imzml
+total 260
+-rw-rw-r-- 1 meli meli 248824 Sep 27 11:44 ibd
+-rw-rw-r-- 1 meli meli  12397 Sep 27 11:44 imzml
Binary file test-data/pca_imzml.pdf has changed
Binary file test-data/picked.ibd has changed
--- a/test-data/picked.imzml	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/picked.imzml	Tue Nov 03 22:08:53 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="{cb7c9edc-eee3-4159-a8a1-efdf5fc56a13}"/>
-   <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="f3e61f4699108e65bb678cfbbd6208be562f11c9"/>
+   <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="{19bd2a62-4cc1-4316-b173-25f1de3871f6}"/>
+   <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="ca84032e28aa3c04e4f41b74b85ccd1bd6e44107"/>
    <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 May 13 17:52:13 2020 +0000
+++ b/test-data/picked.imzml.txt	Tue Nov 03 22:08:53 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 192
--rw-r--r-- 1 meli meli 157984 Apr 21 12:42 ibd
--rw-r--r-- 1 meli meli  35012 Apr 21 12:42 imzml
+-rw-rw-r-- 1 meli meli 157984 Aug 30 13:47 ibd
+-rw-rw-r-- 1 meli meli  35012 Aug 30 13:47 imzml
Binary file test-data/picked_QC.pdf has changed
Binary file test-data/preprocessing_results1.ibd has changed
--- a/test-data/preprocessing_results1.imzml	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/preprocessing_results1.imzml	Tue Nov 03 22:08:53 2020 +0000
@@ -9,8 +9,8 @@
 		<fileContent>
 			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
 			<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" value="" />
-			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="25fb4349-d529-4b12-8523-a6aa0306ecf4" />
-			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="7f41f9f5efcb31248caefc91b7d6edce87d7f42c" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="07177fdd-3760-4df6-8fe2-53d28b280ae8" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="749fe32c8243da06001cf4643c5ce4f1ef5a98a8" />
 			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
 		</fileContent>
 	</fileDescription>
@@ -42,7 +42,7 @@
 		</sample>
 	</sampleList>
 	<softwareList count="1">
-		<software id="Cardinal" version="2.4.0">
+		<software id="Cardinal" version="2.6.0">
 			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
 		</software>
 	</softwareList>
--- a/test-data/preprocessing_results1.imzml.txt	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/preprocessing_results1.imzml.txt	Tue Nov 03 22:08:53 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 24
--rw-r--r-- 1 meli meli   216 Mai 10 17:37 ibd
--rw-r--r-- 1 meli meli 18090 Mai 10 17:37 imzml
+-rw-rw-r-- 1 meli meli   216 Oct  5 19:57 ibd
+-rw-rw-r-- 1 meli meli 18090 Oct  5 19:57 imzml
Binary file test-data/preprocessing_results1.pdf has changed
Binary file test-data/preprocessing_results2.ibd has changed
--- a/test-data/preprocessing_results2.imzml	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/preprocessing_results2.imzml	Tue Nov 03 22:08:53 2020 +0000
@@ -9,8 +9,8 @@
 		<fileContent>
 			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
 			<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" value="" />
-			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="fa59b434-12e0-47fe-b338-814c92daa7d6" />
-			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="5764be27b51a23d8c23e4c93befb9d8e57161bd9" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="503079b4-538a-4be6-b70d-e52542c66482" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="a597fe6a0184ef339105b3a932f58726a9af549b" />
 			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
 		</fileContent>
 	</fileDescription>
@@ -42,7 +42,7 @@
 		</sample>
 	</sampleList>
 	<softwareList count="1">
-		<software id="Cardinal" version="2.4.0">
+		<software id="Cardinal" version="2.6.0">
 			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
 		</software>
 	</softwareList>
--- a/test-data/preprocessing_results2.imzml.txt	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/preprocessing_results2.imzml.txt	Tue Nov 03 22:08:53 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 64
--rw-r--r-- 1 meli meli 37404 Mai 10 17:38 ibd
--rw-r--r-- 1 meli meli 22796 Mai 10 17:38 imzml
+-rw-rw-r-- 1 meli meli 37404 Oct  5 19:57 ibd
+-rw-rw-r-- 1 meli meli 22796 Oct  5 19:57 imzml
Binary file test-data/preprocessing_results2.pdf has changed
Binary file test-data/preprocessing_results3.ibd has changed
--- a/test-data/preprocessing_results3.imzml	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/preprocessing_results3.imzml	Tue Nov 03 22:08:53 2020 +0000
@@ -9,8 +9,8 @@
 		<fileContent>
 			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
 			<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" value="" />
-			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="d11b7693-3397-4d1f-9e67-29d952701100" />
-			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="94906879d47bbdcf97126d50c906dfd76e6681e4" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="be549a7e-87af-4413-9b4c-27221f55ee9a" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="4ee7ca6fb3f60e1adbe196068f86bc3209bace58" />
 			<cvParam cvRef="IMS" accession="IMS:1000031" name="processed" value="" />
 		</fileContent>
 	</fileDescription>
@@ -42,7 +42,7 @@
 		</sample>
 	</sampleList>
 	<softwareList count="1">
-		<software id="Cardinal" version="2.4.0">
+		<software id="Cardinal" version="2.6.0">
 			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
 		</software>
 	</softwareList>
--- a/test-data/preprocessing_results3.imzml.txt	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/preprocessing_results3.imzml.txt	Tue Nov 03 22:08:53 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 24
--rw-r--r-- 1 meli meli   960 Mai 10 17:39 ibd
--rw-r--r-- 1 meli meli 18112 Mai 10 17:39 imzml
+-rw-rw-r-- 1 meli meli   960 Oct  5 19:58 ibd
+-rw-rw-r-- 1 meli meli 18112 Oct  5 19:58 imzml
Binary file test-data/preprocessing_results3.pdf has changed
Binary file test-data/preprocessing_results4.ibd has changed
--- a/test-data/preprocessing_results4.imzml	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/preprocessing_results4.imzml	Tue Nov 03 22:08:53 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="c6122884-ceb5-46b6-9160-5d28e8862946" />
-			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="03e4b58b8e63517605164e90b85fe93a851a9c5b" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="48842eaf-40e5-4a3f-831c-2d7a3b7e04b9" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="2010ba5b7d44695d891cfe3b6674a5699fa610c0" />
 			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
 		</fileContent>
 	</fileDescription>
@@ -42,7 +42,7 @@
 		</sample>
 	</sampleList>
 	<softwareList count="1">
-		<software id="Cardinal" version="2.4.0">
+		<software id="Cardinal" version="2.6.0">
 			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
 		</software>
 	</softwareList>
@@ -86,15 +86,15 @@
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="mzArray" />
 						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1581" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6324" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1567" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6268" />
 						<binary />
 					</binaryDataArray>
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="intensityArray" />
-						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="6340" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1581" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6324" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="6284" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1567" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6268" />
 						<binary />
 					</binaryDataArray>
 				</binaryDataArrayList>
@@ -115,15 +115,15 @@
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="mzArray" />
 						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1581" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6324" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1567" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6268" />
 						<binary />
 					</binaryDataArray>
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="intensityArray" />
-						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="12664" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1581" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6324" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="12552" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1567" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6268" />
 						<binary />
 					</binaryDataArray>
 				</binaryDataArrayList>
@@ -144,15 +144,15 @@
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="mzArray" />
 						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1581" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6324" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1567" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6268" />
 						<binary />
 					</binaryDataArray>
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="intensityArray" />
-						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="18988" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1581" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6324" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="18820" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1567" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6268" />
 						<binary />
 					</binaryDataArray>
 				</binaryDataArrayList>
@@ -173,15 +173,15 @@
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="mzArray" />
 						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1581" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6324" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1567" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6268" />
 						<binary />
 					</binaryDataArray>
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="intensityArray" />
-						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="25312" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1581" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6324" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="25088" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1567" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6268" />
 						<binary />
 					</binaryDataArray>
 				</binaryDataArrayList>
@@ -202,15 +202,15 @@
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="mzArray" />
 						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1581" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6324" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1567" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6268" />
 						<binary />
 					</binaryDataArray>
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="intensityArray" />
-						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="31636" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1581" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6324" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="31356" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1567" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6268" />
 						<binary />
 					</binaryDataArray>
 				</binaryDataArrayList>
@@ -231,15 +231,15 @@
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="mzArray" />
 						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1581" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6324" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1567" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6268" />
 						<binary />
 					</binaryDataArray>
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="intensityArray" />
-						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="37960" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1581" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6324" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="37624" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1567" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6268" />
 						<binary />
 					</binaryDataArray>
 				</binaryDataArrayList>
@@ -260,15 +260,15 @@
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="mzArray" />
 						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1581" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6324" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1567" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6268" />
 						<binary />
 					</binaryDataArray>
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="intensityArray" />
-						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="44284" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1581" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6324" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="43892" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1567" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6268" />
 						<binary />
 					</binaryDataArray>
 				</binaryDataArrayList>
@@ -289,15 +289,15 @@
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="mzArray" />
 						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1581" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6324" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1567" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6268" />
 						<binary />
 					</binaryDataArray>
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="intensityArray" />
-						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="50608" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1581" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6324" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="50160" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1567" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6268" />
 						<binary />
 					</binaryDataArray>
 				</binaryDataArrayList>
@@ -318,15 +318,15 @@
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="mzArray" />
 						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1581" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6324" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1567" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6268" />
 						<binary />
 					</binaryDataArray>
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="intensityArray" />
-						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="56932" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1581" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6324" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="56428" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1567" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="6268" />
 						<binary />
 					</binaryDataArray>
 				</binaryDataArrayList>
--- a/test-data/preprocessing_results4.imzml.txt	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/preprocessing_results4.imzml.txt	Tue Nov 03 22:08:53 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 84
--rw-r--r-- 1 meli meli 63256 Mai 10 17:40 ibd
--rw-r--r-- 1 meli meli 18199 Mai 10 17:40 imzml
+-rw-rw-r-- 1 meli meli 62696 Oct  5 19:58 ibd
+-rw-rw-r-- 1 meli meli 18199 Oct  5 19:58 imzml
Binary file test-data/preprocessing_results4.pdf has changed
Binary file test-data/preprocessing_results5.ibd has changed
--- a/test-data/preprocessing_results5.imzml	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/preprocessing_results5.imzml	Tue Nov 03 22:08:53 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="3aff713c-00ec-422d-b63d-efd45fbdd7cc" />
-			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="9316138c1e7484662943bb206c79c2d074121530" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="56965a72-6fd7-4879-bb80-b72cb3af4a62" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="5e07e272de044937cd6be7bfdbf2f4730aad10a9" />
 			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
 		</fileContent>
 	</fileDescription>
@@ -42,7 +42,7 @@
 		</sample>
 	</sampleList>
 	<softwareList count="1">
-		<software id="Cardinal" version="2.4.0">
+		<software id="Cardinal" version="2.6.0">
 			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
 		</software>
 	</softwareList>
--- a/test-data/preprocessing_results5.imzml.txt	Wed May 13 17:52:13 2020 +0000
+++ b/test-data/preprocessing_results5.imzml.txt	Tue Nov 03 22:08:53 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 428
--rw-r--r-- 1 meli meli 415936 Mai 10 17:40 ibd
--rw-r--r-- 1 meli meli  18569 Mai 10 17:40 imzml
+-rw-rw-r-- 1 meli meli 415936 Oct  5 19:59 ibd
+-rw-rw-r-- 1 meli meli  18569 Oct  5 19:59 imzml
Binary file test-data/preprocessing_results5.pdf has changed
Binary file test-data/rdata_notfiltered.pdf has changed
Binary file test-data/test1.pdf has changed
Binary file test-data/test2.pdf has changed
Binary file test-data/test2.rdata has changed
Binary file test-data/test3.pdf has changed
Binary file test-data/test4.pdf has changed
Binary file test-data/test4.rdata has changed
Binary file test-data/test5.pdf has changed
Binary file test-data/test6.pdf has changed
Binary file test-data/test6.rdata has changed
Binary file test-data/test7.pdf has changed
Binary file test-data/test7.rdata has changed