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Changeset 18:83aac7741200 (2024-07-04)

Previous changeset 17:611d80c0e29d (2023-04-19)

Commit message:
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/cardinal commit 91e77c139cb3b7c6d67727dc39140dd79355fa0c

added:
test-data/ComBat_results_Example_processed_file.html
test-data/ComBat_results_Example_processed_file.pdf
test-data/best_r_test5.txt
test-data/best_s_test5.txt
test-data/cluster_skm.rdata
test-data/coefficients_test2.tabular
test-data/coefficients_test4.tabular
test-data/coefficients_test7.tabular
test-data/loadings_and_weights_test2.tabular
test-data/loadings_and_weights_test4.tabular
test-data/loadings_and_weights_test7.tabular
test-data/out8.html
test-data/preprocessing_results1.html
test-data/preprocessing_results2.html
test-data/preprocessing_results4.html
test-data/preprocessing_results5.html
test-data/preprocessing_results_combat_40pixel.html

removed:
test-data/ComBat_results_Example_processed_file_preprocessing.pdf
test-data/QC_rdata.pdf
test-data/centroids_proc.pdf
test-data/features_out4.tabular
test-data/features_test1.tabular
test-data/features_test2.tabular
test-data/features_test3.tabular
test-data/features_test4.tabular
test-data/features_test5.tabular
test-data/features_test7.tabular
test-data/pixels_test1.tabular
test-data/pixels_test3.tabular
test-data/pixels_test5.tabular
test-data/toplabels_proc.tabular

diff -r 611d80c0e29d -r 83aac7741200 macros.xml
--- a/macros.xml Wed Apr 19 22:46:23 2023 +0000
+++ b/macros.xml Thu Jul 04 13:38:14 2024 +0000

[

@@ -1,10 +1,20 @@
<macros>
-    <token name="@VERSION@">2.10.0</token>
+    <token name="@TOOL_VERSION@">3.4.3</token>
+    <token name="@VERSION_SUFFIX@">0</token>

     <xml name="requirements">
         <requirements>
-            <requirement type="package" version="@VERSION@">bioconductor-cardinal</requirement>
-            
+            <requirement type="package" version="@TOOL_VERSION@">bioconductor-cardinal</requirement>
+            <requirement type="package" version="2.3">r-gridextra</requirement>
+            <requirement type="package" version="3.5.1">r-ggplot2</requirement>
+            <requirement type="package" version="0.14.1">r-maldiquantforeign</requirement>
+            <requirement type="package" version="1.22.2">r-maldiquant</requirement>
+            <requirement type="package" version="3.50.0">bioconductor-sva</requirement>
+            <requirement type="package" version="1.1.0.1">r-randomcolor</requirement>
+            <requirement type="package" version="1.1_3">r-rcolorbrewer</requirement>
+            <requirement type="package" version="2.23_24">r-kernsmooth</requirement>
+            <requirement type="package" version="1.3.0">r-scales</requirement>
+            <requirement type="package" version="1.0.12">r-pheatmap</requirement>
             <yield/>
         </requirements>
     </xml>
@@ -17,12 +27,12 @@

     <token name="@INPUT_LINKING@"><![CDATA[
         #if $infile.ext == 'imzml'
-            ln -s '${infile.extra_files_path}/imzml' infile.imzML &&
-            ln -s '${infile.extra_files_path}/ibd' infile.ibd &&
+            cp '${infile.extra_files_path}/imzml' infile.imzML &&
+            cp '${infile.extra_files_path}/ibd' infile.ibd &&
         #elif $infile.ext == 'analyze75'
-            ln -s '${infile.extra_files_path}/hdr' infile.hdr &&
-            ln -s '${infile.extra_files_path}/img' infile.img &&
-            ln -s '${infile.extra_files_path}/t2m' infile.t2m &&
+            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
@@ -38,13 +48,13 @@
             get(ls()[ls() != "fileName"])
             }

+
         #if $infile.ext == 'imzml'
             #if str($processed_cond.processed_file) == "processed":
                 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)
+                msidata <- readImzML('infile')
                 centroided(msidata) = $centroids
             #end if
         #elif $infile.ext == 'analyze75'
@@ -95,7 +105,7 @@
                 msidata <- readImzML('infile', resolution=$processed_cond.accuracy, units = "$processed_cond.units", attach.only=TRUE)
                 centroided(msidata) = $centroids
             #else
-                msidata <- readImzML('infile', attach.only=TRUE)
+                msidata <- readImzML('infile')
                 centroided(msidata) = $centroids
             #end if
         #elif $infile.ext == 'analyze75'
@@ -117,13 +127,13 @@
     <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

diff -r 611d80c0e29d -r 83aac7741200 preprocessing.xml
--- a/preprocessing.xml Wed Apr 19 22:46:23 2023 +0000
+++ b/preprocessing.xml Thu Jul 04 13:38:14 2024 +0000

[

b'@@ -1,16 +1,11 @@\n-<tool id="cardinal_preprocessing" name="MSI preprocessing" version="@VERSION@.1">\n+<tool id="cardinal_preprocessing" name="MSI preprocessing" version="@TOOL_VERSION@+galaxy@VERSION_SUFFIX@" profile="22.05">\n <description>\n mass spectrometry imaging preprocessing\n </description>\n <macros>\n <import>macros.xml</import>\n </macros>\n- <expand macro="requirements">\n- <requirement type="package" version="2.3">r-gridextra</requirement>\n- <requirement type="package" version="3.4.0">r-ggplot2</requirement>\n- <requirement type="package" version="3.40.0">bioconductor-sva</requirement>\n- <requirement type="package" version="1.1.0.1">r-randomcolor</requirement>\n- </expand>\n+ <expand macro="requirements"/>\n <command detect_errors="exit_code">\n <![CDATA[\n \n@@ -371,19 +366,19 @@\n \n #if str($method.methods_conditional.mz_range.features_filtering) == \'change_mz_range\':\n \n- msidata = mse_bin = mzBin(msidata,resolution=$method.methods_conditional.bin_width, from=$method.methods_conditional.mz_range.min_mz, to=$method.methods_conditional.mz_range.max_mz, units="$method.methods_conditional.bin_units", fun="$method.methods_conditional.bin_fun")\n+ msidata = mse_bin = mzBin(msidata, resolution=$method.methods_conditional.bin_width, from=$method.methods_conditional.mz_range.min_mz, to=$method.methods_conditional.mz_range.max_mz, units="$method.methods_conditional.bin_units", fun="$method.methods_conditional.bin_fun")\n \n \t\t \n \t #elif str($method.methods_conditional.mz_range.features_filtering) == \'none\':\n \n- msidata = mse_bin = mzBin(msidata,resolution=$method.methods_conditional.bin_width, units="$method.methods_conditional.bin_units", fun=$method.methods_conditional.bin_fun)\n+ msidata = mse_bin = mzBin(msidata, resolution=$method.methods_conditional.bin_width, units="$method.methods_conditional.bin_units", fun="$method.methods_conditional.bin_fun")\n \n \t #elif str($method.methods_conditional.mz_range.features_filtering) == \'bin_to_reference\':\n \n \t bin_reference_mz = read.delim("$method.methods_conditional.mz_range.mz_tabular", header = $method.methods_conditional.mz_range.feature_header, stringsAsFactors = FALSE)\n bin_reference_mz = bin_reference_mz[,$method.methods_conditional.mz_range.feature_column]\n \n-\t msidata = mse_bin = mzBin(msidata,resolution=$method.methods_conditional.bin_width, units="$method.methods_conditional.bin_units", fun=$method.methods_conditional.bin_fun,\n+\t msidata = mse_bin = mzBin(msidata, resolution=$method.methods_conditional.bin_width, units="$method.methods_conditional.bin_units", fun="$method.methods_conditional.bin_fun",\n \t ref=bin_reference_mz)\n \n #end if\n@@ -479,7 +474,7 @@\n error=function(cond) {\n ## in case user provided an annotation tabular with less than two batches\n message("Error in annotation tabular")\n- message("Possible problems: Annotation tabular file has not enough batch levels - to perform ComBat at least 2 batches and 2 pixels per batch are necessary)")\n+ message("Possible problems: Annotation tabular file has not enough batch levels - to perform ComBat at least 2 batches and 2 pixels per batch are necessary")\n stop(call.=FALSE)\n }\n )\n@@ -812,7 +807,7 @@\n <when value="ComBat_batch_correction">\n \t\t <param name="annotation_file" type="data" format="tabular" label="Annotation file that contains the pixel x and y coordinates, the batch identifier, and the condition annotation for each spectrum." help="Annotation tabular file that contains the batch identifier for each spectrum in one column."/>\n <param name="x_column" type="data_column" data_ref='..b'="annotation_file" label="Y coordinates" help="Column with y ccordinates of pixels."/>\n+ <param name="y_column" type="data_column" data_ref="annotation_file" label="Y coordinates" help="Column with y coordinates of pixels."/>\n <param name="batch_column" type="data_column" data_ref="annotation_file" label="Batch column" help="The column that contains the batch identifier for each spectrum."/>\n <param name="condition_column" type="data_column" data_ref="annotation_file" label="Condition column" help="The column that contains the condition annotation for each spectrum. Typically these are the groups you want to compare. If not applicable, the batch column can be selected again as this information is only used for the QC plot."/>\n <param name="feature_header" type="boolean" label="Tabular file contains a header line" truevalue="TRUE" falsevalue="FALSE"/>\n@@ -955,7 +950,7 @@\n <param name="alignment_units" value="ppm"/>\n <param name="mz_tabular" value="inputcalibrantfile2.txt" ftype="tabular"/>\n <param name="feature_column" value="1"/>\n- <param name="feature_header" value="TRUE"/>\n+ <param name="feature_header" value="FALSE"/>\n </conditional>\n </repeat>\n <repeat name="methods">\n@@ -1023,7 +1018,7 @@\n <expand macro="processed_infile_imzml"/>\n <conditional name="processed_cond">\n <param name="processed_file" value="processed"/>\n- <param name="accuracy" value="50"/>\n+ <param name="accuracy" value="200"/>\n <param name="units" value="ppm"/>\n </conditional>\n <repeat name="methods"> \n@@ -1037,7 +1032,7 @@\n <param name="condition_column" value="5"/>\n </conditional>\n </repeat>\n- <output name="QC_overview" file="ComBat_results_Example_processed_file_preprocessing.pdf" compare="sim_size"/>\n+ <output name="QC_overview" file="ComBat_results_Example_processed_file.pdf" compare="sim_size"/>\n <output name="outfile_imzml" ftype="imzml" file="ComBat_results_Example_processed_file.imzml.txt" compare="sim_size">\n <extra_files type="file" file="ComBat_results_Example_processed_file.imzml" name="imzml" lines_diff="6"/>\n <extra_files type="file" file="ComBat_results_Example_processed_file.ibd" name="ibd" compare="sim_size"/>\n@@ -1069,7 +1064,7 @@\n - Peak binning: extracts peaks intensities, either peak height or area under curve (from a profile dataset) for a list of m/z (reference) values\n - m/z binning: generates new m/z bins\n - Transformation: log2 or squareroot transformation of all intensities; when using log2 transformation zero intensities will become NA, this can lead to compatibility problems. \n-- ComBat batch correction: corrects the intensity values of picked m/z features according to batches given in an annotation table. For now, it can only be applied to m/z features after peak picking (=centroided data). The annotation table needs to contain the x and y coordinates for each pixel and a batch identifier (e.g. TMA_1, TMA_2, TMA_3). Additionally a condition column can be provided, which is only used for the PCA plots in the pdf file. Example of annotation file for ComBat batch correction:\n+- ComBat batch correction: corrects the intensity values of picked m/z features according to batches given in an annotation table. For now, it can only be applied to m/z features after peak picking (=centroided data). The annotation table needs to contain the x and y coordinates for each pixel and a batch identifier (e.g. TMA_1, TMA_2, TMA_3). Additionally, a condition column can be provided, which is only used for the PCA plots in the pdf file. Example of annotation file for ComBat batch correction:\n \n ::\n \n'

diff -r 611d80c0e29d -r 83aac7741200 test-data/ComBat_results_Example_processed_file.html
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/ComBat_results_Example_processed_file.html Thu Jul 04 13:38:14 2024 +0000

@@ -0,0 +1,4 @@
+imzML file:
+total 428
+-rw-r--r-- 1 maren maren 415936 Jun 20 14:23 ibd
+-rw-r--r-- 1 maren maren 18243 Jun 20 14:23 imzml

diff -r 611d80c0e29d -r 83aac7741200 test-data/ComBat_results_Example_processed_file.ibd

Binary file test-data/ComBat_results_Example_processed_file.ibd has changed

diff -r 611d80c0e29d -r 83aac7741200 test-data/ComBat_results_Example_processed_file.imzml
--- a/test-data/ComBat_results_Example_processed_file.imzml Wed Apr 19 22:46:23 2023 +0000
+++ b/test-data/ComBat_results_Example_processed_file.imzml Thu Jul 04 13:38:14 2024 +0000

b'@@ -9,8 +9,8 @@\n \t\t<fileContent>\n \t\t\t<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />\n \t\t\t<cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" />\n-\t\t\t<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="82e7db90-df72-41f8-9ca7-7a19e966d5c1" />\n-\t\t\t<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="259aa4b90129abb2f1f3107cf123f28d7c744f0c" />\n+\t\t\t<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="bff0e5f4-5dea-4fc8-90c4-dd30b8464a7a" />\n+\t\t\t<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="964c9332a0878edc5a2fc6420627334a9a43d442" />\n \t\t\t<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />\n \t\t</fileContent>\n \t</fileDescription>\n@@ -42,16 +42,12 @@\n \t\t</sample>\n \t</sampleList>\n \t<softwareList count="1">\n-\t\t<software id="Cardinal" version="2.10.0">\n+\t\t<software id="Cardinal" version="3.4.3">\n \t\t\t<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />\n \t\t</software>\n \t</softwareList>\n \t<scanSettingsList count="1">\n \t\t<scanSettings id="scansettings1">\n-\t\t\t<cvParam cvRef="IMS" accession="IMS:1000401" name="top down" value="" />\n-\t\t\t<cvParam cvRef="IMS" accession="IMS:1000413" name="flyback" value="" />\n-\t\t\t<cvParam cvRef="IMS" accession="IMS:1000480" name="horizontal line scan" value="" />\n-\t\t\t<cvParam cvRef="IMS" accession="IMS:1000491" name="linescan left right" value="" />\n \t\t\t<cvParam cvRef="IMS" accession="IMS:1000042" name="max count of pixel x" value="3" />\n \t\t\t<cvParam cvRef="IMS" accession="IMS:1000043" name="max count of pixel y" value="3" />\n \t\t\t<cvParam cvRef="IMS" accession="IMS:1000044" name="max dimension x" value="3" />\n@@ -90,15 +86,15 @@\n \t\t\t\t\t<binaryDataArray encodedLength="0">\n \t\t\t\t\t\t<referenceableParamGroupRef ref="mzArray" />\n \t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />\n-\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="41589" />\n-\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="166356" />\n+\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="10398" />\n+\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="41592" />\n \t\t\t\t\t\t<binary />\n \t\t\t\t\t</binaryDataArray>\n \t\t\t\t\t<binaryDataArray encodedLength="0">\n \t\t\t\t\t\t<referenceableParamGroupRef ref="intensityArray" />\n-\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="166372" />\n-\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="41589" />\n-\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="166356" />\n+\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="41608" />\n+\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="10398" />\n+\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="41592" />\n \t\t\t\t\t\t<binary />\n \t\t\t\t\t</binaryDataArray>\n \t\t\t\t</binaryDataArrayList>\n@@ -119,15 +115,15 @@\n \t\t\t\t\t<binaryDataArray encodedLength="0">\n \t\t\t\t\t\t<referenceableParamGroupRef ref="mzArray" />\n \t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />\n-\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="41589" />\n-\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="166356" />\n+\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="10398" />\n+\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="41592" />\n \t\t\t\t\t\t<binary />\n \t\t\t\t\t</binaryDataArray>\n \t\t\t\t\t<binaryDataArray encodedLength="0">\n \t\t\t\t\t\t<referenceableParamGroupRef ref="intensityArray" />\n-\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value'..b'\n-\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="41589" />\n-\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="166356" />\n+\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="10398" />\n+\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="41592" />\n \t\t\t\t\t\t<binary />\n \t\t\t\t\t</binaryDataArray>\n \t\t\t\t\t<binaryDataArray encodedLength="0">\n \t\t\t\t\t\t<referenceableParamGroupRef ref="intensityArray" />\n-\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="1164508" />\n-\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="41589" />\n-\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="166356" />\n+\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="291160" />\n+\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="10398" />\n+\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="41592" />\n \t\t\t\t\t\t<binary />\n \t\t\t\t\t</binaryDataArray>\n \t\t\t\t</binaryDataArrayList>\n@@ -293,15 +289,15 @@\n \t\t\t\t\t<binaryDataArray encodedLength="0">\n \t\t\t\t\t\t<referenceableParamGroupRef ref="mzArray" />\n \t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />\n-\t\t\t\t\t\t<cvParam cvRef="IMS" 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diff -r 611d80c0e29d -r 83aac7741200 test-data/classes_proc.tabular
--- a/test-data/classes_proc.tabular Wed Apr 19 22:46:23 2023 +0000
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diff -r 611d80c0e29d -r 83aac7741200 test-data/classes_ssc.tabular
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diff -r 611d80c0e29d -r 83aac7741200 test-data/cluster_skm.tabular
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diff -r 611d80c0e29d -r 83aac7741200 test-data/coefficients_test2.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
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diff -r 611d80c0e29d -r 83aac7741200 test-data/coefficients_test4.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/coefficients_test4.tabular Thu Jul 04 13:38:14 2024 +0000

b'@@ -0,0 +1,2719 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diff -r 611d80c0e29d -r 83aac7741200 test-data/coefficients_test7.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/coefficients_test7.tabular Thu Jul 04 13:38:14 2024 +0000

diff -r 611d80c0e29d -r 83aac7741200 test-data/dgmm_test1.pdf

Binary file test-data/dgmm_test1.pdf has changed

diff -r 611d80c0e29d -r 83aac7741200 test-data/dgmm_test2.RData

Binary file test-data/dgmm_test2.RData has changed

diff -r 611d80c0e29d -r 83aac7741200 test-data/dgmm_test2.pdf

Binary file test-data/dgmm_test2.pdf has changed

diff -r 611d80c0e29d -r 83aac7741200 test-data/estimates_r1_k6_mz1135.93347167969.tabular
--- a/test-data/estimates_r1_k6_mz1135.93347167969.tabular Wed Apr 19 22:46:23 2023 +0000
+++ b/test-data/estimates_r1_k6_mz1135.93347167969.tabular Thu Jul 04 13:38:14 2024 +0000

@@ -1,4 +1,4 @@
group class mean var
-files_ 1 0.172268980321456 0.133976695047921
-files_ 2 4.88607208725277 0.301220362077463
-files_ 3 6.64940193494161 0.752878508867188
+files_ 1 0.224949111319976 0.133976695047921
+files_ 2 4.8214570634499 0.301220362077463
+files_ 3 6.6086885724357 0.752878508867188

diff -r 611d80c0e29d -r 83aac7741200 test-data/estimates_r2_k10_mz1200.46533203125.tabular
--- a/test-data/estimates_r2_k10_mz1200.46533203125.tabular Wed Apr 19 22:46:23 2023 +0000
+++ b/test-data/estimates_r2_k10_mz1200.46533203125.tabular Thu Jul 04 13:38:14 2024 +0000

@@ -1,6 +1,6 @@
group class mean var
-bg 1 0.216553505243044 0.158967083338173
-bg 2 4.13395686852547 0.859771560896229
-circle 3 3.16694802842791 0.372813860593546
-circle 4 4.48944198265987 1.71739690046886
+bg 1 0.24404370080711 0.158967083338173
+bg 2 3.70987357402502 0.859771560896229
+circle 3 3.20052414013949 0.373783892349068
+circle 4 5.55910670518051 1.71747870891981
square 5 3.8928901507304 1.21620428871296

diff -r 611d80c0e29d -r 83aac7741200 test-data/features_out4.tabular
--- a/test-data/features_out4.tabular Wed Apr 19 22:46:23 2023 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

b'@@ -1,10399 +0,0 @@\n-mz_names\tmz\tsample_mean\tsample_median\tsample_sd\tsample_sem\tintensity_sum\tnumber_peaks\n-mz_100\t100\t0\t0\t0\tNA\t0\t0\n-mz_100.0200020002\t100.0200020002\t0\t0\t0\tNA\t0\t0\n-mz_100.0400080012\t100.0400080012\t0\t0\t0\tNA\t0\t0\n-mz_100.060018003801\t100.060018003801\t0\t0\t0\tNA\t0\t0\n-mz_100.080032008802\t100.080032008802\t0\t0\t0\tNA\t0\t0\n-mz_100.100050017005\t100.100050017005\t0\t0\t0\tNA\t0\t0\n-mz_100.120072029209\t100.120072029209\t0\t0\t0\tNA\t0\t0\n-mz_100.140098046217\t100.140098046217\t0\t0\t0\tNA\t0\t0\n-mz_100.160128068828\t100.160128068828\t0\t0\t0\tNA\t0\t0\n-mz_100.180162097845\t100.180162097845\t0\t0\t0\tNA\t0\t0\n-mz_100.200200134068\t100.200200134068\t0\t0\t0\tNA\t0\t0\n-mz_100.220242178299\t100.220242178299\t0\t0\t0\tNA\t0\t0\n-mz_100.24028823134\t100.24028823134\t0\t0\t0\tNA\t0\t0\n-mz_100.260338293993\t100.260338293993\t0\t0\t0\tNA\t0\t0\n-mz_100.280392367059\t100.280392367059\t0\t0\t0\tNA\t0\t0\n-mz_100.300450451341\t100.300450451341\t0\t0\t0\tNA\t0\t0\n-mz_100.320512547641\t100.320512547641\t0\t0\t0\tNA\t0\t0\n-mz_100.340578656761\t100.340578656761\t0\t0\t0\tNA\t0\t0\n-mz_100.360648779505\t100.360648779505\t0\t0\t0\tNA\t0\t0\n-mz_100.380722916674\t100.380722916674\t0\t0\t0\tNA\t0\t0\n-mz_100.400801069073\t100.400801069073\t0\t0\t0\tNA\t0\t0\n-mz_100.420883237504\t100.420883237504\t0\t0\t0\tNA\t0\t0\n-mz_100.44096942277\t100.44096942277\t0\t0\t0\tNA\t0\t0\n-mz_100.461059625675\t100.461059625675\t0\t0\t0\tNA\t0\t0\n-mz_100.481153847022\t100.481153847022\t0\t0\t0\tNA\t0\t0\n-mz_100.501252087615\t100.501252087615\t0\t0\t0\tNA\t0\t0\n-mz_100.521354348259\t100.521354348259\t0\t0\t0\tNA\t0\t0\n-mz_100.541460629757\t100.541460629757\t0\t0\t0\tNA\t0\t0\n-mz_100.561570932913\t100.561570932913\t0\t0\t0\tNA\t0\t0\n-mz_100.581685258532\t100.581685258532\t0.00161491779403554\t0\t0.00484475338210662\t300\t0.0145342601463199\t1\n-mz_100.601803607419\t100.601803607419\t0\t0\t0\tNA\t0\t0\n-mz_100.621925980377\t100.621925980377\t0\t0\t0\tNA\t0\t0\n-mz_100.642052378213\t100.642052378213\t0\t0\t0\tNA\t0\t0\n-mz_100.662182801731\t100.662182801731\t0.0295970870388879\t0\t0.0887912611166636\t300\t0.266373783349991\t1\n-mz_100.682317251737\t100.682317251737\t0\t0\t0\tNA\t0\t0\n-mz_100.702455729035\t100.702455729035\t0\t0\t0\tNA\t0\t0\n-mz_100.722598234431\t100.722598234431\t0\t0\t0\tNA\t0\t0\n-mz_100.742744768731\t100.742744768731\t0.027905543645223\t0\t0.0837166309356689\t300\t0.251149892807007\t1\n-mz_100.762895332742\t100.762895332742\t0\t0\t0\tNA\t0\t0\n-mz_100.783049927268\t100.783049927268\t0\t0\t0\tNA\t0\t0\n-mz_100.803208553116\t100.803208553116\t0\t0\t0\tNA\t0\t0\n-mz_100.823371211092\t100.823371211092\t0.0083441242782606\t0\t0.0201507346585991\t241.496099370175\t0.0750971185043454\t2\n-mz_100.843537902003\t100.843537902003\t0\t0\t0\tNA\t0\t0\n-mz_100.863708626656\t100.863708626656\t0\t0\t0\tNA\t0\t0\n-mz_100.883883385858\t100.883883385858\t0\t0\t0\tNA\t0\t0\n-mz_100.904062180414\t100.904062180414\t0\t0\t0\tNA\t0\t0\n-mz_100.924245011133\t100.924245011133\t0.0367837401055214\t0\t0.0819494717398366\t222.787219311436\t0.331053660949692\t3\n-mz_100.944431878822\t100.944431878822\t0\t0\t0\tNA\t0\t0\n-mz_100.964622784289\t100.964622784289\t0\t0\t0\tNA\t0\t0\n-mz_100.98481772834\t100.98481772834\t0\t0\t0\tNA\t0\t0\n-mz_101.005016711784\t101.005016711784\t0.062111565636264\t0\t0.118073778962174\t190.099505225217\t0.559004090726376\t3\n-mz_101.025219735429\t101.025219735429\t0\t0\t0\tNA\t0\t0\n-mz_101.045426800082\t101.045426800082\t0\t0\t0\tNA\t0\t0\n-mz_101.065637906553\t101.065637906553\t0\t0\t0\tNA\t0\t0\n-mz_101.085853055649\t101.085853055649\t0.125321019026968\t0\t0.229086966323655\t182.800114539731\t1.12788917124271\t3\n-mz_101.106072248179\t101.106072248179\t0\t0\t0\tNA\t0\t0\n-mz_101.126295484953\t101.126295484953\t0\t0\t0\tNA\t0\t0\n-mz_101.146522766778\t101.146522766778\t0\t0\t0\tNA\t0\t0\n-mz_101.166754094464\t101.166754094464\t0.110433474390043\t0\t0.241764556418413\t218.923254704925\t0.993901269510388\t3\n-mz_101.18698946882\t101.18698946882\t0\t0\t0\tNA\t0\t0\n-mz_101.207228890656\t101.207228890656\t0\t0\t0\tNA\t0\t0\n-mz_101.227472360782\t101.227472360782\t0\t0\t0\tNA\t0\t0\n-mz_101.247719880006\t101.247719880006\t0.0220825859572263\t0\t0.0489671939640457\t221.745741458426\t0.198743273615037\t3\n-mz_101.267971449139\t101.267971449139\t0\t0\t0\tNA\t0\t0\n-mz_101.28822706899\t101.28822706899\t0\t0\t0\tNA\t0\t0\n-mz_101.308486740371\t101.308486740371\t0\t0\t0\tNA\t0\t0\n-mz_101.328750464092\t101.328750464092'..b'\t0.109568835592831\t292.414989166609\t0.337232890538871\t2\n-mz_794.704377181409\t794.704377181409\t0.15831301940812\t1.39839147066058e-38\t0.342155960501196\t216.126230034904\t1.42481717467308\t5\n-mz_794.863333952522\t794.863333952522\t0.061700455553364\t2.09150662162954e-38\t0.147614505083265\t239.243784765243\t0.555304099980276\t6\n-mz_795.022322518169\t795.022322518169\t0.0108078516398867\t0\t0.0324235549196601\t300\t0.0972706647589803\t1\n-mz_795.18134288471\t795.18134288471\t1.03806936143277e-05\t0\t2.06207299669125e-05\t198.645010950437\t9.34262425289489e-05\t3\n-mz_795.340395058504\t795.340395058504\t4.27814623233442e-06\t0\t8.1280368419713e-06\t189.989691809486\t3.85033160910098e-05\t4\n-mz_795.499479045915\t795.499479045915\t1.34739204642958e-06\t0\t4.04217613928874e-06\t300\t1.21265284178662e-05\t1\n-mz_795.658594853305\t795.658594853305\t2.41733044100319e-07\t0\t7.24443858335399e-07\t299.687558658615\t2.17559739690287e-06\t3\n-mz_795.817742487039\t795.817742487039\t6.82981933354378e-10\t0\t1.46305214500577e-09\t214.215350883467\t6.1468374001894e-09\t3\n-mz_795.976921953483\t795.976921953483\t1.97925830865682e-10\t0\t4.47965241832071e-10\t226.329852891245\t1.78133247779114e-09\t3\n-mz_796.136133259004\t796.136133259004\t4.59929004603676e-11\t0\t1.37978701381103e-10\t300\t4.13936104143309e-10\t1\n-mz_796.295376409971\t796.295376409971\t4.93382472915889e-14\t0\t9.79336915953797e-14\t198.494468229874\t4.440442256243e-13\t3\n-mz_796.454651412753\t796.454651412753\t2.04924542989995e-14\t0\t3.94621959061835e-14\t192.56939813261\t1.84432088690996e-13\t3\n-mz_796.613958273722\t796.613958273722\t0.0640500783920358\t0\t0.192150235176084\t299.999999999963\t0.576450705528322\t2\n-mz_796.773296999249\t796.773296999249\t0.0406853891909122\t0\t0.122056167572737\t300\t0.36616850271821\t3\n-mz_796.932667595709\t796.932667595709\t1.45479372341066e-18\t0\t3.89552090887857e-18\t267.771357972718\t1.30931435106959e-17\t2\n-mz_797.092070069475\t797.092070069475\t3.53827797679273e-07\t0\t1.06148339303488e-06\t299.99999999917\t3.18445017911345e-06\t2\n-mz_797.251504426925\t797.251504426925\t4.13144920862074e-06\t0\t1.23943476258622e-05\t299.999999999999\t3.71830428775867e-05\t2\n-mz_797.410970674435\t797.410970674435\t1.09320730403953e-06\t0\t3.27962191211858e-06\t300\t9.83886573635573e-06\t3\n-mz_797.570468818384\t797.570468818384\t9.69305316816355e-23\t0\t1.9109331645976e-22\t197.144607735567\t8.7237478513472e-22\t3\n-mz_797.729998865153\t797.729998865153\t3.54466308157491e-10\t0\t1.06339892447237e-09\t299.999999999971\t3.19019677341742e-09\t2\n-mz_797.889560821122\t797.889560821122\t0.0289176803618284\t0\t0.086753040485471\t299.999997925095\t0.260259123256456\t3\n-mz_798.049154692673\t798.049154692673\t0.0374488714668486\t0\t0.112346614400546\t300\t0.337039843201637\t3\n-mz_798.208780486191\t798.208780486191\t0.000266989253263465\t0\t0.000800967759759802\t299.999999988541\t0.00240290327937119\t3\n-mz_798.368438208061\t798.368438208061\t2.34458102407087e-14\t0\t7.0337430722126e-14\t299.999999999999\t2.11012292166378e-13\t2\n-mz_798.528127864668\t798.528127864668\t0.00141713557604831\t0\t0.0042384206336443\t299.083637817008\t0.0127542201844348\t4\n-mz_798.687849462401\t798.687849462401\t0.181158882302081\t0\t0.543476171075702\t299.999737340761\t1.63042994071873\t4\n-mz_798.847603007648\t798.847603007648\t0.0144867946704229\t0\t0.0434603840112686\t300\t0.130381152033806\t3\n-mz_799.007388506799\t799.007388506799\t2.4237529276071e-10\t0\t7.27125877994982e-10\t299.999999881527\t2.18137763484639e-09\t3\n-mz_799.167205966246\t799.167205966246\t3.01763521578143e-11\t0\t9.05290564734429e-11\t300\t2.71587169420329e-10\t3\n-mz_799.327055392382\t799.327055392382\t1.10960895597907e-05\t0\t3.32882668224669e-05\t299.999983265229\t9.98648060381163e-05\t4\n-mz_799.486936791601\t799.486936791601\t2.06164372684725e-07\t0\t6.18493118054175e-07\t300\t1.85547935416253e-06\t3\n-mz_799.646850170297\t799.646850170297\t0.051657970580808\t0\t0.154973911742362\t299.999999999881\t0.464921735227272\t4\n-mz_799.806795534868\t799.806795534868\t0.0394212479392693\t0\t0.118263743817806\t299.999999999995\t0.354791231453424\t2\n-mz_799.96677289171\t799.96677289171\t8.54203856374182e-27\t0\t2.56261156912255e-26\t300\t7.68783470736764e-26\t1\n'

diff -r 611d80c0e29d -r 83aac7741200 test-data/features_test2.tabular
--- a/test-data/features_test2.tabular Wed Apr 19 22:46:23 2023 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

b'@@ -1,8155 +0,0 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diff -r 611d80c0e29d -r 83aac7741200 test-data/features_test4.tabular
--- a/test-data/features_test4.tabular Wed Apr 19 22:46:23 2023 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

b'@@ -1,8155 +0,0 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diff -r 611d80c0e29d -r 83aac7741200 test-data/features_test6.tabular
--- a/test-data/features_test6.tabular Wed Apr 19 22:46:23 2023 +0000
+++ b/test-data/features_test6.tabular Thu Jul 04 13:38:14 2024 +0000

b'@@ -1,8155 +1,21 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diff -r 611d80c0e29d -r 83aac7741200 test-data/features_test7.tabular
--- a/test-data/features_test7.tabular Wed Apr 19 22:46:23 2023 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

b'@@ -1,8155 +0,0 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diff -r 611d80c0e29d -r 83aac7741200 test-data/imzml_filtered8.pdf

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diff -r 611d80c0e29d -r 83aac7741200 test-data/kmeans_analyze.pdf

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diff -r 611d80c0e29d -r 83aac7741200 test-data/loadings_and_weights_test2.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/loadings_and_weights_test2.tabular Thu Jul 04 13:38:14 2024 +0000

b'@@ -0,0 +1,2719 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diff -r 611d80c0e29d -r 83aac7741200 test-data/loadings_and_weights_test4.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/loadings_and_weights_test4.tabular Thu Jul 04 13:38:14 2024 +0000

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diff -r 611d80c0e29d -r 83aac7741200 test-data/loadings_and_weights_test7.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/loadings_and_weights_test7.tabular Thu Jul 04 13:38:14 2024 +0000

diff -r 611d80c0e29d -r 83aac7741200 test-data/out8.html
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out8.html Thu Jul 04 13:38:14 2024 +0000

@@ -0,0 +1,4 @@
+imzML file:
+total 256
+-rw-r--r-- 1 maren maren 248824 Jun 18 14:22 ibd
+-rw-r--r-- 1 maren maren 12071 Jun 18 14:22 imzml

diff -r 611d80c0e29d -r 83aac7741200 test-data/out8.ibd

Binary file test-data/out8.ibd has changed

diff -r 611d80c0e29d -r 83aac7741200 test-data/out8.imzml
--- a/test-data/out8.imzml Wed Apr 19 22:46:23 2023 +0000
+++ b/test-data/out8.imzml Thu Jul 04 13:38:14 2024 +0000

@@ -9,8 +9,8 @@
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<cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" />
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- <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="dc3960918fa3008824889b4ac142be1d0534ded8" />
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<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
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@@ -42,16 +42,12 @@
</sample>
</sampleList>
<softwareList count="1">
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<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
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diff -r 611d80c0e29d -r 83aac7741200 test-data/pixel_out4.tabular
--- a/test-data/pixel_out4.tabular Wed Apr 19 22:46:23 2023 +0000
+++ b/test-data/pixel_out4.tabular Thu Jul 04 13:38:14 2024 +0000

@@ -1,10 +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
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+xy_2_1 2 1 2 3747 0 247.76 4.76 153.081458377151 8
+xy_3_1 3 1 3 3666 0 212.81 3.48 152.989637050972 19
+xy_1_2 1 2 4 3668 0 272.52 4.6 153.081458377151 19
+xy_2_2 2 2 5 3348 0 177.37 2.38 328.905406095478 10
+xy_3_2 3 2 6 2803 0 146.22 1.97 171.223579985072 9
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+xy_2_3 2 3 8 3723 0 227.73 3.83 152.989637050972 16
+xy_3_3 3 3 9 4070 0 334.59 9.24 153.081458377151 8

diff -r 611d80c0e29d -r 83aac7741200 test-data/pixels_test2.tabular
--- a/test-data/pixels_test2.tabular Wed Apr 19 22:46:23 2023 +0000
+++ b/test-data/pixels_test2.tabular Thu Jul 04 13:38:14 2024 +0000

@@ -1,25 +1,25 @@
-pixel names x y predicted condition
-xy_1_1 1 1 A
-xy_2_1 2 1 A
-xy_3_1 3 1 A
-xy_4_1 4 1 A
-xy_1_2 1 2 B
-xy_2_2 2 2 B
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-xy_4_2 4 2 B
-xy_1_3 1 3 C
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-xy_10_1 10 1 A
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-xy_13_1 13 1 A
-xy_10_2 10 2 B
-xy_11_2 11 2 B
-xy_12_2 12 2 B
-xy_13_2 13 2 B
-xy_10_3 10 3 B
-xy_11_3 11 3 C
-xy_12_3 12 3 C
-xy_13_3 13 3 C
+pixel_name x y predicted_class annotated_class correct
+xy_1_1 1 1 A A TRUE
+xy_2_1 2 1 A A TRUE
+xy_3_1 3 1 A A TRUE
+xy_4_1 4 1 A A TRUE
+xy_1_2 1 2 B B TRUE
+xy_2_2 2 2 B B TRUE
+xy_3_2 3 2 B B TRUE
+xy_4_2 4 2 C B FALSE
+xy_1_3 1 3 C C TRUE
+xy_2_3 2 3 C C TRUE
+xy_3_3 3 3 C C TRUE
+xy_4_3 4 3 C C TRUE
+xy_10_1 10 1 A A TRUE
+xy_11_1 11 1 A A TRUE
+xy_12_1 12 1 B A FALSE
+xy_13_1 13 1 A A TRUE
+xy_10_2 10 2 B B TRUE
+xy_11_2 11 2 B B TRUE
+xy_12_2 12 2 B B TRUE
+xy_13_2 13 2 B B TRUE
+xy_10_3 10 3 B C FALSE
+xy_11_3 11 3 B C FALSE
+xy_12_3 12 3 C C TRUE
+xy_13_3 13 3 B C FALSE

diff -r 611d80c0e29d -r 83aac7741200 test-data/pixels_test4.tabular
--- a/test-data/pixels_test4.tabular Wed Apr 19 22:46:23 2023 +0000
+++ b/test-data/pixels_test4.tabular Thu Jul 04 13:38:14 2024 +0000

@@ -1,25 +1,25 @@
-pixel names x y predicted condition
-xy_1_1 1 1 A
-xy_2_1 2 1 C
-xy_3_1 3 1 B
-xy_4_1 4 1 C
-xy_1_2 1 2 C
-xy_2_2 2 2 C
-xy_3_2 3 2 B
-xy_4_2 4 2 A
-xy_1_3 1 3 A
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-xy_13_2 13 2 A
-xy_10_3 10 3 C
-xy_11_3 11 3 B
-xy_12_3 12 3 B
-xy_13_3 13 3 C
+pixel names x y predicted_class annotated_class correct
+xy_1_1 1 1 C A FALSE
+xy_2_1 2 1 C A FALSE
+xy_3_1 3 1 B B TRUE
+xy_4_1 4 1 C C TRUE
+xy_1_2 1 2 C C TRUE
+xy_2_2 2 2 C C TRUE
+xy_3_2 3 2 B B TRUE
+xy_4_2 4 2 C A FALSE
+xy_1_3 1 3 C A FALSE
+xy_2_3 2 3 B B TRUE
+xy_3_3 3 3 C C TRUE
+xy_4_3 4 3 C A FALSE
+xy_10_1 10 1 B A FALSE
+xy_11_1 11 1 C C TRUE
+xy_12_1 12 1 B B TRUE
+xy_13_1 13 1 B B TRUE
+xy_10_2 10 2 B B TRUE
+xy_11_2 11 2 B A FALSE
+xy_12_2 12 2 C C TRUE
+xy_13_2 13 2 B A FALSE
+xy_10_3 10 3 C C TRUE
+xy_11_3 11 3 B B TRUE
+xy_12_3 12 3 B B TRUE
+xy_13_3 13 3 C C TRUE

diff -r 611d80c0e29d -r 83aac7741200 test-data/pixels_test6.tabular
--- a/test-data/pixels_test6.tabular Wed Apr 19 22:46:23 2023 +0000
+++ b/test-data/pixels_test6.tabular Thu Jul 04 13:38:14 2024 +0000

@@ -1,25 +1,25 @@
-pixel names x y predicted condition A B C
-xy_1_1 1 1 A 0.434439526064797 0.195646317191818 0.369914156743386
-xy_2_1 2 1 A 0.38219998209377 0.242372158141275 0.375427859764956
-xy_3_1 3 1 B 0.312531499299517 0.385612104162858 0.301856396537625
-xy_4_1 4 1 C 0.393153488582866 0.191107087820634 0.4157394235965
-xy_1_2 1 2 C 0.366986470447772 0.216121568441093 0.416891961111135
-xy_2_2 2 2 C 0.381682206547616 0.213188918797062 0.405128874655322
-xy_3_2 3 2 A 0.376695037169723 0.260689491088564 0.362615471741713
-xy_4_2 4 2 A 0.42305935188829 0.174038449100755 0.402902199010954
-xy_1_3 1 3 A 0.382420991383021 0.249364697048677 0.368214311568302
-xy_2_3 2 3 B 0.272145998315727 0.446525938567718 0.281328063116555
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diff -r 611d80c0e29d -r 83aac7741200 test-data/pixels_test7.tabular
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+++ b/test-data/probability_r2_k10_mz1135.93347167969.tabular Thu Jul 04 13:38:14 2024 +0000

b'@@ -1,211 +1,211 @@\n x\ty\tpixel_names\tclass\tX1\tX2\tX3\tX4\tX5\n-1\t1\txy_1_1\t2\t0.103020335449098\t0.896979664550903\tNA\tNA\tNA\n-2\t1\txy_2_1\t2\t0.105473181113881\t0.894526818886119\tNA\tNA\tNA\n-3\t1\txy_3_1\t3\tNA\tNA\t0.875615363102476\t0.124384636897524\tNA\n-4\t1\txy_4_1\t3\tNA\tNA\t0.851266299854111\t0.148733700145889\tNA\n-5\t1\txy_5_1\t3\tNA\tNA\t0.860051638085976\t0.139948361914025\tNA\n-6\t1\txy_6_1\t3\tNA\tNA\t0.761647436676139\t0.238352563323861\tNA\n-7\t1\txy_7_1\t2\t0.182529426057793\t0.817470573942208\tNA\tNA\tNA\n-8\t1\txy_8_1\t1\t0.941039895576799\t0.0589601044232009\tNA\tNA\tNA\n-9\t1\txy_9_1\t1\t0.943908265739545\t0.0560917342604552\tNA\tNA\tNA\n-10\t1\txy_10_1\t1\t0.946144146674231\t0.0538558533257694\tNA\tNA\tNA\n-11\t1\txy_11_1\t1\t0.946407758474576\t0.0535922415254241\tNA\tNA\tNA\n-12\t1\txy_12_1\t1\t0.954188476238198\t0.0458115237618019\tNA\tNA\tNA\n-13\t1\txy_13_1\t1\t0.946620679361554\t0.0533793206384464\tNA\tNA\tNA\n-14\t1\txy_14_1\t1\t0.946383603328925\t0.0536163966710746\tNA\tNA\tNA\n-15\t1\txy_15_1\t1\t0.954534262297142\t0.0454657377028575\tNA\tNA\tNA\n-16\t1\txy_16_1\t1\t0.946937989073607\t0.053062010926393\tNA\tNA\tNA\n-17\t1\txy_17_1\t1\t0.947433161876214\t0.0525668381237858\tNA\tNA\tNA\n-18\t1\txy_18_1\t1\t0.947739055467613\t0.0522609445323874\tNA\tNA\tNA\n-19\t1\txy_19_1\t1\t0.947751293668412\t0.0522487063315876\tNA\tNA\tNA\n-20\t1\txy_20_1\t1\t0.952255848236646\t0.0477441517633543\tNA\tNA\tNA\n-1\t2\txy_1_2\t3\tNA\tNA\t0.859206228983602\t0.140793771016398\tNA\n-2\t2\txy_2_2\t3\tNA\tNA\t0.868966809797105\t0.131033190202895\tNA\n-3\t2\txy_3_2\t3\tNA\tNA\t0.875160479466722\t0.124839520533278\tNA\n-4\t2\txy_4_2\t3\tNA\tNA\t0.804220530331249\t0.195779469668752\tNA\n-5\t2\txy_5_2\t3\tNA\tNA\t0.794510153832606\t0.205489846167394\tNA\n-6\t2\txy_6_2\t3\tNA\tNA\t0.856628649807154\t0.143371350192846\tNA\n-7\t2\txy_7_2\t3\tNA\tNA\t0.855718253316932\t0.144281746683068\tNA\n-8\t2\txy_8_2\t3\tNA\tNA\t0.827753889743415\t0.172246110256585\tNA\n-9\t2\txy_9_2\t1\t0.946284298320806\t0.0537157016791942\tNA\tNA\tNA\n-10\t2\txy_10_2\t1\t0.769374657306886\t0.230625342693115\tNA\tNA\tNA\n-11\t2\txy_11_2\t1\t0.945090766923877\t0.0549092330761232\tNA\tNA\tNA\n-12\t2\txy_12_2\t1\t0.945737335422033\t0.054262664577967\tNA\tNA\tNA\n-13\t2\txy_13_2\t1\t0.945600558567459\t0.0543994414325411\tNA\tNA\tNA\n-14\t2\txy_14_2\t1\t0.950847256021339\t0.0491527439786609\tNA\tNA\tNA\n-15\t2\txy_15_2\t1\t0.945219115579397\t0.0547808844206027\tNA\tNA\tNA\n-16\t2\txy_16_2\t1\t0.94620821674802\t0.0537917832519801\tNA\tNA\tNA\n-17\t2\txy_17_2\t1\t0.953530272335786\t0.0464697276642139\tNA\tNA\tNA\n-18\t2\txy_18_2\t1\t0.951570612821144\t0.0484293871788565\tNA\tNA\tNA\n-19\t2\txy_19_2\t1\t0.955821461571265\t0.0441785384287349\tNA\tNA\tNA\n-20\t2\txy_20_2\t1\t0.947743776276186\t0.0522562237238136\tNA\tNA\tNA\n-1\t3\txy_1_3\t3\tNA\tNA\t0.835481115700174\t0.164518884299826\tNA\n-2\t3\txy_2_3\t3\tNA\tNA\t0.695409629420474\t0.304590370579526\tNA\n-3\t3\txy_3_3\t3\tNA\tNA\t0.876462568112197\t0.123537431887803\tNA\n-4\t3\txy_4_3\t3\tNA\tNA\t0.85082264789337\t0.14917735210663\tNA\n-5\t3\txy_5_3\t3\tNA\tNA\t0.878890510088586\t0.121109489911414\tNA\n-6\t3\txy_6_3\t3\tNA\tNA\t0.870311243843917\t0.129688756156083\tNA\n-7\t3\txy_7_3\t3\tNA\tNA\t0.87300813797666\t0.12699186202334\tNA\n-8\t3\txy_8_3\t3\tNA\tNA\t0.811661586530175\t0.188338413469825\tNA\n-9\t3\txy_9_3\t3\tNA\tNA\t0.856157399446096\t0.143842600553904\tNA\n-10\t3\txy_10_3\t1\t0.865627377090542\t0.134372622909458\tNA\tNA\tNA\n-11\t3\txy_11_3\t1\t0.94682656889567\t0.0531734311043297\tNA\tNA\tNA\n-12\t3\txy_12_3\t1\t0.893467278448154\t0.106532721551846\tNA\tNA\tNA\n-13\t3\txy_13_3\t1\t0.664961582397203\t0.335038417602797\tNA\tNA\tNA\n-14\t3\txy_14_3\t1\t0.944081001351204\t0.0559189986487956\tNA\tNA\tNA\n-15\t3\txy_15_3\t2\t0.490705121594534\t0.509294878405466\tNA\tNA\tNA\n-16\t3\txy_16_3\t1\t0.945709649905103\t0.054290350094897\tNA\tNA\tNA\n-17\t3\txy_17_3\t1\t0.954438913225744\t0.0455610867742563\tNA\tNA\tNA\n-18\t3\txy_18_3\t1\t0.947733594972515\t0.0522664050274855\tNA\tNA\tNA\n-19\t3\txy_19_3\t1\t0.940190235235463\t0.0598097647645374\tNA\tNA\tNA\n-20\t3\txy_20_3\t1\t0.947744927295705\t0.0522550727042953\tNA\tNA\tNA\n-1\t4\txy_1_4\t3\tNA\tNA\t0.859290347356755\t0.140709652643245\tNA\n-2\t4\txy_2_4\t3\tNA\tNA\t0.848944520847906\t0.151055479152094\tNA\n-3\t4\txy_3_4\t3\tNA\tNA\t0.862233623147597\t0.137766376852403\tNA\n-4\t4\txy_4_4\t3\tNA\tNA\t0.877889844474806\t0.122110155525194\tNA\n-5\t4\txy_5_4\t3\tNA\tNA\t0.832791852661168\t0.167208147338832\tNA\n-6\t4\txy_6_4\t3\tNA\tN'..b'992\tNA\tNA\tNA\n-4\t17\txy_4_17\t1\t0.952616455037497\t0.0473835449625028\tNA\tNA\tNA\n-5\t17\txy_5_17\t1\t0.952145463899211\t0.0478545361007892\tNA\tNA\tNA\n-6\t17\txy_6_17\t1\t0.949486664118868\t0.0505133358811326\tNA\tNA\tNA\n-7\t17\txy_7_17\t1\t0.955041365581388\t0.0449586344186117\tNA\tNA\tNA\n+1\t17\txy_1_17\t1\t0.948669450786587\t0.0513305492134131\tNA\tNA\tNA\n+2\t17\txy_2_17\t1\t0.944598570307394\t0.0554014296926063\tNA\tNA\tNA\n+3\t17\txy_3_17\t1\t0.809340578213783\t0.190659421786217\tNA\tNA\tNA\n+4\t17\txy_4_17\t1\t0.951579194451817\t0.0484208055481834\tNA\tNA\tNA\n+5\t17\txy_5_17\t1\t0.950780622028483\t0.049219377971517\tNA\tNA\tNA\n+6\t17\txy_6_17\t1\t0.947554332341236\t0.052445667658764\tNA\tNA\tNA\n+7\t17\txy_7_17\t1\t0.95428917887965\t0.0457108211203498\tNA\tNA\tNA\n 8\t17\txy_8_17\t5\tNA\tNA\tNA\tNA\t1\n 9\t17\txy_9_17\t5\tNA\tNA\tNA\tNA\t1\n 10\t17\txy_10_17\t5\tNA\tNA\tNA\tNA\t1\n@@ -339,13 +339,13 @@\n 18\t17\txy_18_17\t5\tNA\tNA\tNA\tNA\t1\n 19\t17\txy_19_17\t5\tNA\tNA\tNA\tNA\t1\n 20\t17\txy_20_17\t5\tNA\tNA\tNA\tNA\t1\n-1\t18\txy_1_18\t1\t0.924283612907066\t0.0757163870929339\tNA\tNA\tNA\n-2\t18\txy_2_18\t1\t0.833271075296862\t0.166728924703139\tNA\tNA\tNA\n-3\t18\txy_3_18\t1\t0.950506749170232\t0.0494932508297682\tNA\tNA\tNA\n-4\t18\txy_4_18\t1\t0.945030112956943\t0.054969887043057\tNA\tNA\tNA\n-5\t18\txy_5_18\t1\t0.947419130420145\t0.0525808695798547\tNA\tNA\tNA\n-6\t18\txy_6_18\t1\t0.94636686386672\t0.0536331361332798\tNA\tNA\tNA\n-7\t18\txy_7_18\t1\t0.946842051526658\t0.0531579484733416\tNA\tNA\tNA\n+1\t18\txy_1_18\t1\t0.92890386876909\t0.07109613123091\tNA\tNA\tNA\n+2\t18\txy_2_18\t1\t0.846646361169419\t0.153353638830581\tNA\tNA\tNA\n+3\t18\txy_3_18\t1\t0.949406991975157\t0.0505930080248429\tNA\tNA\tNA\n+4\t18\txy_4_18\t1\t0.942726194486836\t0.0572738055131639\tNA\tNA\tNA\n+5\t18\txy_5_18\t1\t0.945294862227375\t0.0547051377726251\tNA\tNA\tNA\n+6\t18\txy_6_18\t1\t0.944030047296127\t0.0559699527038728\tNA\tNA\tNA\n+7\t18\txy_7_18\t1\t0.944663148584212\t0.0553368514157875\tNA\tNA\tNA\n 8\t18\txy_8_18\t5\tNA\tNA\tNA\tNA\t1\n 9\t18\txy_9_18\t5\tNA\tNA\tNA\tNA\t1\n 10\t18\txy_10_18\t5\tNA\tNA\tNA\tNA\t1\n@@ -359,13 +359,13 @@\n 18\t18\txy_18_18\t5\tNA\tNA\tNA\tNA\t1\n 19\t18\txy_19_18\t5\tNA\tNA\tNA\tNA\t1\n 20\t18\txy_20_18\t5\tNA\tNA\tNA\tNA\t1\n-1\t19\txy_1_19\t1\t0.945469095167889\t0.0545309048321114\tNA\tNA\tNA\n-2\t19\txy_2_19\t1\t0.947686502636905\t0.052313497363095\tNA\tNA\tNA\n-3\t19\txy_3_19\t1\t0.500724657394895\t0.499275342605105\tNA\tNA\tNA\n-4\t19\txy_4_19\t1\t0.943283865302304\t0.0567161346976964\tNA\tNA\tNA\n-5\t19\txy_5_19\t1\t0.943587862592802\t0.0564121374071975\tNA\tNA\tNA\n-6\t19\txy_6_19\t1\t0.943792124413294\t0.0562078755867061\tNA\tNA\tNA\n-7\t19\txy_7_19\t1\t0.923971584962464\t0.0760284150375363\tNA\tNA\tNA\n+1\t19\txy_1_19\t1\t0.943344108721234\t0.0566558912787659\tNA\tNA\tNA\n+2\t19\txy_2_19\t1\t0.946066689819065\t0.0539333101809345\tNA\tNA\tNA\n+3\t19\txy_3_19\t1\t0.500841511070196\t0.499158488929804\tNA\tNA\tNA\n+4\t19\txy_4_19\t1\t0.940738021656634\t0.0592619783433659\tNA\tNA\tNA\n+5\t19\txy_5_19\t1\t0.940922080362541\t0.0590779196374587\tNA\tNA\tNA\n+6\t19\txy_6_19\t1\t0.94120183822192\t0.0587981617780802\tNA\tNA\tNA\n+7\t19\txy_7_19\t1\t0.928058102608011\t0.0719418973919887\tNA\tNA\tNA\n 8\t19\txy_8_19\t5\tNA\tNA\tNA\tNA\t1\n 9\t19\txy_9_19\t5\tNA\tNA\tNA\tNA\t1\n 10\t19\txy_10_19\t5\tNA\tNA\tNA\tNA\t1\n@@ -379,13 +379,13 @@\n 18\t19\txy_18_19\t5\tNA\tNA\tNA\tNA\t1\n 19\t19\txy_19_19\t5\tNA\tNA\tNA\tNA\t1\n 20\t19\txy_20_19\t5\tNA\tNA\tNA\tNA\t1\n-1\t20\txy_1_20\t1\t0.945806686367799\t0.054193313632201\tNA\tNA\tNA\n-2\t20\txy_2_20\t1\t0.916303384573456\t0.0836966154265443\tNA\tNA\tNA\n-3\t20\txy_3_20\t1\t0.951763565776223\t0.0482364342237765\tNA\tNA\tNA\n-4\t20\txy_4_20\t1\t0.943923476961385\t0.0560765230386148\tNA\tNA\tNA\n-5\t20\txy_5_20\t2\t0.425906202005294\t0.574093797994706\tNA\tNA\tNA\n-6\t20\txy_6_20\t1\t0.940077538712559\t0.0599224612874413\tNA\tNA\tNA\n-7\t20\txy_7_20\t2\t0.499816861759627\t0.500183138240373\tNA\tNA\tNA\n+1\t20\txy_1_20\t1\t0.943650404283968\t0.0563495957160318\tNA\tNA\tNA\n+2\t20\txy_2_20\t1\t0.92162589138458\t0.0783741086154201\tNA\tNA\tNA\n+3\t20\txy_3_20\t1\t0.951746780075924\t0.0482532199240765\tNA\tNA\tNA\n+4\t20\txy_4_20\t1\t0.941434992979074\t0.0585650070209257\tNA\tNA\tNA\n+5\t20\txy_5_20\t2\t0.366042261623588\t0.633957738376412\tNA\tNA\tNA\n+6\t20\txy_6_20\t1\t0.937081048926282\t0.062918951073718\tNA\tNA\tNA\n+7\t20\txy_7_20\t2\t0.498954835693212\t0.501045164306788\tNA\tNA\tNA\n 8\t20\txy_8_20\t5\tNA\tNA\tNA\tNA\t1\n 9\t20\txy_9_20\t5\tNA\tNA\tNA\tNA\t1\n 10\t20\txy_10_20\t5\tNA\tNA\tNA\tNA\t1\n'

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diff -r 611d80c0e29d -r 83aac7741200 test-data/toplabels_proc.tabular
--- a/test-data/toplabels_proc.tabular Wed Apr 19 22:46:23 2023 +0000
+++ /dev/null Thu Jan 01 00:00:00 1970 +0000

@@ -1,101 +0,0 @@
-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

diff -r 611d80c0e29d -r 83aac7741200 test-data/toplabels_skm.tabular
--- a/test-data/toplabels_skm.tabular Wed Apr 19 22:46:23 2023 +0000
+++ b/test-data/toplabels_skm.tabular Thu Jul 04 13:38:14 2024 +0000

@@ -1,21 +1,21 @@
-mz r k cluster centers withinss betweenss
-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
+mz r k cluster centers correlation
+345.333343505859 1 3 1 0.0279595106840134 0.988259301616822
+344.583343505859 1 3 2 0.300594985485077 0.943406904222217
+345.25 1 3 1 0.269687791665395 0.892582883710714
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+329 2 2 2 2.14481588204702 0.881735659988952
+329 2 3 2 2.14481588204702 0.881735659988952
+329 3 2 2 2.14481588204702 0.881735659988952
+329 3 3 2 2.14481588204702 0.881735659988952
+329 1 3 2 2.40426647663116 0.873485735155449
+345.75 1 3 1 3.58992256224155e-05 0.857818092959862
+327.083343505859 1 3 2 0.863447278738022 0.827292558345092
+333.166687011719 2 3 3 1.61538400683879e-31 0.75592893935933
+333.166687011719 3 3 3 1.61538400683879e-31 0.75592893935933
+332.083343505859 2 3 3 4.06468533133051e-23 0.755899032346127
+332.083343505859 3 3 3 4.06468533133051e-23 0.755899032346127
+331 2 3 3 1.00770013309971e-14 0.755827385161935
+331 3 3 3 1.00770013309971e-14 0.755827385161935
+346.416687011719 1 3 1 6.57087763829741e-11 0.75578217468527
+346.416687011719 2 3 3 6.57087763829741e-11 0.75578217468527
+346.416687011719 3 3 3 6.57087763829741e-11 0.75578217468527

diff -r 611d80c0e29d -r 83aac7741200 test-data/toplabels_ssc.tabular
--- a/test-data/toplabels_ssc.tabular Wed Apr 19 22:46:23 2023 +0000
+++ b/test-data/toplabels_ssc.tabular Thu Jul 04 13:38:14 2024 +0000

@@ -1,51 +1,51 @@
-mz r k s classes centers tstatistics p.values adj.p.values
-328.916687011719 1 3 2 2 99.8858636414327 1.70552696059604 0.18663997985398 1
-287.833343505859 1 3 2 2 7.93884077274423 0.892316549633065 0.437965610367674 1
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-345.75 1 3 2 1 0.000773752341530878 0.482319170719424 0.654784520667766 1
-329 1 3 2 2 74.8624360093532 0.475284801312334 0.667045276242305 1
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-344.5 1 3 2 2 8.15512536650391 0.363646985142304 0.740237670889389 1
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-227.083343505859 1 3 2 1 10.6095966735402 0.131855388448792 0.901465021716936 1
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+mz r k s class centers statistic
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