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Changeset 7:64ea4507e0bd (2020-04-23)

Previous changeset 6:043f9c91f686 (2020-03-25) Next changeset 8:ebb7de263d49 (2020-05-13)

Commit message:
"planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/cardinal commit f986c51abe33c7f622d429a3c4a79ee24b33c1f3"

modified:
macros.xml
spectra_plots.xml
test-data/112_auto_combined.imzml
test-data/112_auto_combined.imzml.txt
test-data/112_auto_combined_QC.pdf
test-data/123_combined.imzml
test-data/123_combined.imzml.txt
test-data/123_combined_QC.pdf
test-data/123_combined_auto.imzml
test-data/123_combined_auto.imzml.txt
test-data/123_combined_auto.pdf
test-data/12_combined.imzml
test-data/12_combined.imzml.txt
test-data/12_combined_QC.pdf
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_rdata.pdf
test-data/Plot_analyze75.pdf
test-data/Plot_analyze75_allpixels.pdf
test-data/Plot_imzml.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.svg
test-data/centroids_rdata.pdf
test-data/classes_ssc.tabular
test-data/cluster_skm.RData
test-data/cluster_skm.tabular
test-data/features_out1.tabular
test-data/features_out3.tabular
test-data/features_test6.tabular
test-data/int_matrix1.tabular
test-data/int_matrix3.tabular
test-data/kmeans_analyze.pdf
test-data/mean_out2.tabular
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/pixel_out3.tabular
test-data/pixels_test6.tabular
test-data/preprocessing_results3.ibd
test-data/preprocessing_results3.imzml
test-data/preprocessing_results3.imzml.txt
test-data/preprocessing_results3.pdf
test-data/preprocessing_results5.ibd
test-data/preprocessing_results5.imzml
test-data/preprocessing_results5.imzml.txt
test-data/preprocessing_results5.pdf
test-data/sd_out2.tabular
test-data/test6.pdf
test-data/test6.rdata
test-data/toplabels_skm.tabular
test-data/toplabels_ssc.tabular

added:
test-data/Heatmaps_processed.pdf
test-data/Plot_picked.pdf
test-data/Plot_processed.pdf
test-data/centroids_proc.pdf
test-data/classes_proc.tabular
test-data/features_out4.tabular
test-data/pixel_out4.tabular
test-data/spectra_1_pixel.tabular
test-data/toplabels_proc.tabular

removed:
test-data/Plot_empty_spectra.pdf

diff -r 043f9c91f686 -r 64ea4507e0bd macros.xml
--- a/macros.xml Wed Mar 25 05:53:20 2020 -0400
+++ b/macros.xml Thu Apr 23 08:05:19 2020 -0400

[

@@ -1,10 +1,10 @@
<macros>
-    <token name="@VERSION@">1.12.1</token>
+    <token name="@VERSION@">2.4.0</token>

     <xml name="requirements">
         <requirements>
             <requirement type="package" version="@VERSION@">bioconductor-cardinal</requirement>
-            <requirement type="package" version="3.5.1">r-base</requirement>
+            <requirement type="package" version="3.6.1">r-base</requirement>
             <yield/>
         </requirements>
     </xml>
@@ -32,15 +32,10 @@
     <token name="@READING_MSIDATA@"><![CDATA[
         ## importing MSI data files

-        ## function to read RData files independent of filename
-        loadRData <- function(fileName){
-        load(fileName)
-        get(ls()[ls() != "fileName"])
-        }
-
         #if $infile.ext == 'imzml'
             #if str($processed_cond.processed_file) == "processed":
-                msidata <- readImzML('infile', mass.accuracy=$processed_cond.accuracy, units.accuracy = "$processed_cond.units", attach.only=TRUE)
+                msidata <- readImzML('infile', resolution=$processed_cond.accuracy, attach.only=TRUE, units = "$processed_cond.units")
+                msidata = collect(msidata, as.matrix=TRUE) ##coercion to continuous
                 centroided(msidata) = $centroids
             #else
                 msidata <- readImzML('infile', attach.only=TRUE)
@@ -50,6 +45,11 @@
             msidata = readAnalyze('infile', attach.only=TRUE)
             centroided(msidata) = $centroids
         #else
+            ## function to read RData files independent of filename
+            loadRData <- function(fileName){
+            load(fileName)
+            get(ls()[ls() != "fileName"])
+            }
             msidata = loadRData('infile.RData')
         #end if

@@ -86,34 +86,34 @@
         property_df = data.frame(properties, values)
     ]]></token>

-    <token name="@READING_MSIDATA_INRAM@"><![CDATA[
+    <token name="@READING_MSIDATA_FULLY_COMPATIBLE@"><![CDATA[
         ## importing MSI data files

-        ## function to read RData files independent of filename
-        loadRData <- function(fileName){
-        load(fileName)
-        get(ls()[ls() != "fileName"])
-        }
-
         #if $infile.ext == 'imzml'
             #if str($processed_cond.processed_file) == "processed":
-                msidata <- readImzML('infile', mass.accuracy=$processed_cond.accuracy, units.accuracy = "$processed_cond.units")
+                msidata <- readImzML('infile', resolution=$processed_cond.accuracy, units = "$processed_cond.units", attach.only=TRUE)
                 centroided(msidata) = $centroids
-                iData(msidata) = iData(msidata)[]
             #else
-                msidata <- readImzML('infile')
+                msidata <- readImzML('infile', attach.only=TRUE)
                 centroided(msidata) = $centroids
             #end if
         #elif $infile.ext == 'analyze75'
-            msidata = readAnalyze('infile')
+            msidata = readAnalyze('infile', attach.only=TRUE)
             centroided(msidata) = $centroids
         #else
+            ## function to read RData files independent of filename
+            loadRData <- function(fileName){
+            load(fileName)
+            get(ls()[ls() != "fileName"])
+            }
             msidata = loadRData('infile.RData')
+            msidata = as(msidata, "MSImagingExperiment")
+            run(msidata) = "infile"
         #end if

     ]]></token>

-    <token name="@DATA_PROPERTIES_INRAM@"><![CDATA[
+    <token name="@DATA_PROPERTIES_INRAM@"><![CDATA[
########################### QC numbers ########################
## including intensity calculations which need data in RAM
         ## Number of features (mz)
@@ -130,17 +130,16 @@
         minimumy = min(coord(msidata)[,2])
         maximumy = max(coord(msidata)[,2])
         ## Range of intensities
-        minint = round(min(spectra(msidata), na.rm=TRUE), digits=2)
-        maxint = round(max(spectra(msidata), na.rm=TRUE), digits=2)
+        minint = round(min(as.matrix(spectra(msidata)), na.rm=TRUE), digits=2)
+        maxint = round(max(as.matrix(spectra(msidata)), na.rm=TRUE), digits=2)
         ## Number of intensities > 0, for if conditions
-        npeaks= sum(spectra(msidata)>0, na.rm=TRUE)
+        npeaks= sum(as.matrix(spectra(msidata))>0, na.rm=TRUE)
         ## Number of NA in spectra matrix
         NAcount = sum(is.na(spectra(msidata)))
         ## Number of NA in spectra matrix
-        infcount = sum(is.infinite(spectra(msidata)))
+        infcount = sum(is.infinite(as.matrix(spectra(msidata))))
         ## Number of duplicated coordinates
         dupl_coord = sum(duplicated(coord(msidata)))
-
         properties = c("Number of m/z features",
                        "Range of m/z values",
                        "Number of pixels",
@@ -298,6 +297,7 @@
     <xml name="citations">
         <citations>
             <citation type="doi">10.1093/bioinformatics/btv146</citation>
+            <citation type="doi">10.1093/gigascience/giz143</citation>
         </citations>
     </xml>
     <xml name="infile_analyze75">

diff -r 043f9c91f686 -r 64ea4507e0bd spectra_plots.xml
--- a/spectra_plots.xml Wed Mar 25 05:53:20 2020 -0400
+++ b/spectra_plots.xml Thu Apr 23 08:05:19 2020 -0400

[

b'@@ -1,4 +1,4 @@\n-<tool id="cardinal_spectra_plots" name="MSI plot spectra" version="@VERSION@.3">\n+<tool id="cardinal_spectra_plots" name="MSI plot spectra" version="@VERSION@.0">\n <description>\n mass spectrometry imaging mass spectra plots\n </description>\n@@ -6,7 +6,7 @@\n <import>macros.xml</import>\n </macros>\n <expand macro="requirements">\n- <requirement type="package" version="3.0">r-ggplot2</requirement>\n+ <requirement type="package" version="3.2.1">r-ggplot2</requirement>\n <requirement type="package" version="2.3">r-gridextra</requirement>\n <requirement type="package" version="1.0.0">r-scales</requirement>\n </expand>\n@@ -28,7 +28,7 @@\n library(scales)\n \n \n-@READING_MSIDATA@\n+@READING_MSIDATA_FULLY_COMPATIBLE@\n \n @DATA_PROPERTIES@\n \n@@ -51,15 +51,6 @@\n \n grid.table(property_df, rows= NULL)\n \n-## set NA to 0 otherwise plot function will not work\n-\n- #if str($processed_cond.processed_file) == "processed":\n- ##processed file needs to be converted into matrix to be able to replace NAs\n- iData(msidata) <- iData(msidata)[]\n- #end if\n-\n- spectra(msidata)[is.na(spectra(msidata))] = 0\n-\n ## run only if mz and pixels are > 0\n \n if (ncol(msidata)>0 & nrow(msidata) >0){\n@@ -69,90 +60,29 @@\n ############################# single pixel ################################\n ###########################################################################\n \n- #if str( $pixel_conditional.pixel_type) == \'single_pixel\':\n- print("single_pixel")\n-\n- #for $chosenpixel in $pixel_conditional.repeatpixel: \n-\n- pixelname = paste0("x = ", $chosenpixel.inputx,", ", "y = ", $chosenpixel.inputy)\n-\n-\n-\n- input_pixels = paste($chosenpixel.inputx, $chosenpixel.inputy, sep="_")\n- dataset_pixels = paste(coord(msidata)\\$x, coord(msidata)\\$y, sep="_")\n-\n- pixelisvalid = as.character(input_pixels %in% dataset_pixels)\n-\n-\n-\n- pixeldf = rbind(pixeldf, cbind(pixelname, pixelisvalid))\n-\n- ############################# II) control image ####################\n+ #if str( $pixel_conditional.pixel_type) == \'tabular_pixel\':\n+ print("tabular_pixel")\n \n- if (pixelisvalid == "TRUE"){\n-\n- image(msidata, mz=$chosenpixel.inputmz, ylim = c(maximumy+(0.2*maximumy),minimumy-1),\n- colorkey=FALSE, plusminus = $chosenpixel.plusminusinDalton,\n- main= paste0("x= ",$chosenpixel.inputx, ", y= ", $chosenpixel.inputy))\n-\n- abline(v=$chosenpixel.inputx, col ="$chosenpixel.inputcolour", lty="$chosenpixel.inputtype", lwd=$chosenpixel.inputwidth)\n- abline(h=$chosenpixel.inputy, col ="$chosenpixel.inputcolour", lty="$chosenpixel.inputtype", lwd=$chosenpixel.inputwidth)\n-\n- ##################### III) plot full mass spectrum #################\n+ ## read and extract x,y, optional annotation information\n+ spectra_tabular = read.delim("$pixel_conditional.pixel_file", header = $pixel_conditional.tabular_pixel_header, stringsAsFactors = FALSE)\n \n- plot(msidata, coord=list(x=$chosenpixel.inputx, y=$chosenpixel.inputy), main="Mass spectrum of full m/z range")\n-\n- ##################### IV) plot zoom-in mass spectrum ###############\n+ #if $pixel_conditional.column_pixel_annotation:\n \n- #if $chosenpixel.zoomedplot:\n-\n- #for $token in $chosenpixel.zoomedplot:\n-\n- minmasspixel = features(msidata, mz=$token.xlimmin)\n- maxmasspixel = features(msidata, mz=$token.xlimmax)\n+ spectra_input = spectra_tabular[,c($pixel_conditional.column_pixel_x, $pixel_conditional.column_pixel_y, $pixel_conditional.column_pixel_annotation)]\n+ colnames(spectra_input) = c("x", "y", "annotation")\n \n- plot(msidata[minmasspixel:maxmasspixel,], coord=lis'..b' <param name="grid_variable" value="TRUE"/>\n+ <output name="plots" file="Plot_processed.pdf" compare="sim_size"/>\n+ </test>\n+ <test>\n+ <param name="infile" value="" ftype="imzml">\n+ <composite_data value="preprocessing_results1.imzml"/>\n+ <composite_data value="preprocessing_results1.ibd"/>\n+ </param>\n+ <param name="centroids" value="TRUE"/>\n+ <conditional name="pixel_conditional">\n+ <param name="pixel_type" value="all_pixel"/>\n </conditional>\n- <output name="plots" file="Plot_empty_spectra.pdf" compare="sim_size"/>\n+ <param name="fullmz" value="TRUE"/>\n+ <conditional name="mz_range">\n+ <param name="mz_range_options" value="manual_mz"/>\n+ <repeat name="zoomed_sample">\n+ <param name="xlimmin" value="328"/>\n+ <param name="xlimmax" value="330"/>\n+ </repeat>\n+ <repeat name="zoomed_sample">\n+ <param name="xlimmin" value="335"/>\n+ <param name="xlimmax" value="340"/>\n+ </repeat>\n+ </conditional>\n+ <param name="grid_variable" value="TRUE"/>\n+ <output name="plots" file="Plot_picked.pdf" compare="sim_size"/>\n </test>\n </tests>\n <help><![CDATA[\n@@ -438,30 +643,39 @@\n This tool uses the Cardinal plot function to generate (zoomed in) mass spectra plots of mass spectrometry imaging data.\n \n @MSIDATA_INPUT_DESCRIPTION@\n+\n @SPECTRA_TABULAR_INPUT_DESCRIPTION@\n \n+@MZ_TABULAR_INPUT_DESCRIPTION@\n+\n **Options**\n \n-- "single pixel": Returns a full mass spectrum plot for one pixel, which is defined by its x- and y-coordinates\n+*Choosing spectra*\n+\n+- "All spectra": Plots average mass spectra (mean of all spectra)\n \n- - Enter the x and y coordinates of your pixel of interest\n- - To have a visual control for the selected pixel, a heatmap of a m/z of interest will be drawn. Two intersecting lines will show the pixel location. This procedure requires an m/z of interest together with a m/z range and for the lines the colour and type.\n- - Additionally zoom into mass spectra plots is possible by providing the minimum and maximum m/z value to define the limits of the plot\n+- "Single spectra": Returns a full mass spectrum plot for each input spectrum, which is defined by its x- and y-coordinates\n \n-- "All pixels of a sample": Returns a full average mass spectrum plot with different colours for each pixel annotation group, without annotations the average of all pixels is plotted\n-\n- - Additionally zoom into mass spectra plots is possible by providing the minimum and maximum m/z value to define the limits of the plot\n+ - the annotation column is optional: \n+ - without annotation column: plots a separate mass spectrum for every input spectrum\n+ - with annotation column: plots average mass spectra for each annotation group in different colours\n \n \n-**Tip** \n+*Choosing m/z axis*\n+\n+- "Plot complete m/z range": Full m/z range is plotted\n \n-- Corresponding m/z intensity pairs for single spectra can be obtained with the filtering tool option "ranges for x and y" and afterwards using the imzml tabular exporter tool\n-- Plots will only be drawn for pixels that exist in the MSI data, pixel that are outside the dataset will be "False" in the overview table on the last page of the pdf\n+- "zoomed in m/z range": Only a customized m/z range is plotted\n+\n+\n+ - "Manual input": Provide the minimum and maximum m/z value to define the m/z axis of the plot\n+\n+ - "Tabular input": File with m/z values of interest. Needs manual choice of m/z values to subtract and add from the input m/z values to generate the m/z axis of the plot\n \n \n **Output**\n \n-- Pdf with the selected mass spectra plots and additional x-y grid plots\n+- Single Pdf with all mass spectra plots\n \n \n ]]>\n'

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/112_auto_combined.imzml
--- a/test-data/112_auto_combined.imzml Wed Mar 25 05:53:20 2020 -0400
+++ b/test-data/112_auto_combined.imzml Thu Apr 23 08:05:19 2020 -0400

@@ -9,8 +9,8 @@
<fileContent>
<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
<cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" />
- <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="a0620366-fee2-4a2a-a643-0f0e0c9ae5a6" />
- <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="9bcd78ace1e6441dc527501b5eb3994fcf15b894" />
+ <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="de720b1f-c3fa-4596-b054-284efaff29fc" />
+ <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="040b9782d76e25ebe9a6b7c27fdda7e27e711674" />
<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
</fileContent>
</fileDescription>
@@ -42,7 +42,7 @@
</sample>
</sampleList>
<softwareList count="1">
- <software id="Cardinal" version="2.2.6">
+ <software id="Cardinal" version="2.4.0">
<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
</software>
</softwareList>
@@ -78,6 +78,8 @@
<referenceableParamGroupRef ref="scan1" />
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" />
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
+ <userParam name="3DPositionX" value="1.000000" />
+ <userParam name="3DPositionY" value="1.000000" />
</scan>
</scanList>
<binaryDataArrayList count="2">
@@ -105,6 +107,8 @@
<referenceableParamGroupRef ref="scan1" />
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" />
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+ <userParam name="3DPositionX" value="1.000000" />
+ <userParam name="3DPositionY" value="2.000000" />
</scan>
</scanList>
<binaryDataArrayList count="2">
@@ -132,6 +136,8 @@
<referenceableParamGroupRef ref="scan1" />
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" />
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+ <userParam name="3DPositionX" value="1.000000" />
+ <userParam name="3DPositionY" value="3.000000" />
</scan>
</scanList>
<binaryDataArrayList count="2">
@@ -159,6 +165,8 @@
<referenceableParamGroupRef ref="scan1" />
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="7" />
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
+ <userParam name="3DPositionX" value="7.000000" />
+ <userParam name="3DPositionY" value="1.000000" />
</scan>
</scanList>
<binaryDataArrayList count="2">
@@ -186,6 +194,8 @@
<referenceableParamGroupRef ref="scan1" />
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="7" />
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+ <userParam name="3DPositionX" value="7.000000" />
+ <userParam name="3DPositionY" value="2.000000" />
</scan>
</scanList>
<binaryDataArrayList count="2">
@@ -213,6 +223,8 @@
<referenceableParamGroupRef ref="scan1" />
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="7" />
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+ <userParam name="3DPositionX" value="7.000000" />
+ <userParam name="3DPositionY" value="3.000000" />
</scan>
</scanList>
<binaryDataArrayList count="2">
@@ -240,6 +252,8 @@
<referenceableParamGroupRef ref="scan1" />
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="9" />
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
+ <userParam name="3DPositionX" value="9.000000" />
+ <userParam name="3DPositionY" value="1.000000" />
</scan>
</scanList>
<binaryDataArrayList count="2">
@@ -267,6 +281,8 @@
<referenceableParamGroupRef ref="scan1" />
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="10" />
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
+ <userParam name="3DPositionX" value="10.000000" />
+ <userParam name="3DPositionY" value="1.000000" />
</scan>
</scanList>
<binaryDataArrayList count="2">
@@ -294,6 +310,8 @@
<referenceableParamGroupRef ref="scan1" />
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="9" />
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+ <userParam name="3DPositionX" value="9.000000" />
+ <userParam name="3DPositionY" value="2.000000" />
</scan>
</scanList>
<binaryDataArrayList count="2">
@@ -321,6 +339,8 @@
<referenceableParamGroupRef ref="scan1" />
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="10" />
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+ <userParam name="3DPositionX" value="10.000000" />
+ <userParam name="3DPositionY" value="2.000000" />
</scan>
</scanList>
<binaryDataArrayList count="2">
@@ -348,6 +368,8 @@
<referenceableParamGroupRef ref="scan1" />
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="9" />
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+ <userParam name="3DPositionX" value="9.000000" />
+ <userParam name="3DPositionY" value="3.000000" />
</scan>
</scanList>
<binaryDataArrayList count="2">
@@ -375,6 +397,8 @@
<referenceableParamGroupRef ref="scan1" />
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="10" />
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+ <userParam name="3DPositionX" value="10.000000" />
+ <userParam name="3DPositionY" value="3.000000" />
</scan>
</scanList>
<binaryDataArrayList count="2">
@@ -402,6 +426,8 @@
<referenceableParamGroupRef ref="scan1" />
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="15" />
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
+ <userParam name="3DPositionX" value="15.000000" />
+ <userParam name="3DPositionY" value="1.000000" />
</scan>
</scanList>
<binaryDataArrayList count="2">
@@ -429,6 +455,8 @@
<referenceableParamGroupRef ref="scan1" />
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="15" />
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+ <userParam name="3DPositionX" value="15.000000" />
+ <userParam name="3DPositionY" value="2.000000" />
</scan>
</scanList>
<binaryDataArrayList count="2">
@@ -456,6 +484,8 @@
<referenceableParamGroupRef ref="scan1" />
<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="15" />
<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+ <userParam name="3DPositionX" value="15.000000" />
+ <userParam name="3DPositionY" value="3.000000" />
</scan>
</scanList>
<binaryDataArrayList count="2">

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/112_auto_combined.imzml.txt
--- a/test-data/112_auto_combined.imzml.txt Wed Mar 25 05:53:20 2020 -0400
+++ b/test-data/112_auto_combined.imzml.txt Thu Apr 23 08:05:19 2020 -0400

@@ -1,4 +1,4 @@
imzML file:
total 556
--rw-r--r-- 1 meli meli 537552 Dez 11 00:10 ibd
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diff -r 043f9c91f686 -r 64ea4507e0bd test-data/112_auto_combined_QC.pdf

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diff -r 043f9c91f686 -r 64ea4507e0bd test-data/123_combined.imzml.txt
--- a/test-data/123_combined.imzml.txt Wed Mar 25 05:53:20 2020 -0400
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diff -r 043f9c91f686 -r 64ea4507e0bd test-data/123_combined_QC.pdf

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diff -r 043f9c91f686 -r 64ea4507e0bd test-data/123_combined_auto.imzml
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diff -r 043f9c91f686 -r 64ea4507e0bd test-data/123_combined_auto.imzml.txt
--- a/test-data/123_combined_auto.imzml.txt Wed Mar 25 05:53:20 2020 -0400
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diff -r 043f9c91f686 -r 64ea4507e0bd test-data/123_combined_auto.pdf

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diff -r 043f9c91f686 -r 64ea4507e0bd test-data/12_combined.imzml
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diff -r 043f9c91f686 -r 64ea4507e0bd test-data/12_combined.imzml.txt
--- a/test-data/12_combined.imzml.txt Wed Mar 25 05:53:20 2020 -0400
+++ b/test-data/12_combined.imzml.txt Thu Apr 23 08:05:19 2020 -0400

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diff -r 043f9c91f686 -r 64ea4507e0bd test-data/12_combined_QC.pdf

Binary file test-data/12_combined_QC.pdf has changed

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/2123_auto_combined.imzml
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diff -r 043f9c91f686 -r 64ea4507e0bd test-data/2123_auto_combined.imzml.txt
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+++ b/test-data/2123_auto_combined.imzml.txt Thu Apr 23 08:05:19 2020 -0400

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imzML file:
total 656
--rw-r--r-- 1 meli meli 638340 Dez 11 00:12 ibd
--rw-r--r-- 1 meli meli 30107 Dez 11 00:12 imzml
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diff -r 043f9c91f686 -r 64ea4507e0bd test-data/classes_proc.tabular
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diff -r 043f9c91f686 -r 64ea4507e0bd test-data/classes_ssc.tabular
--- a/test-data/classes_ssc.tabular Wed Mar 25 05:53:20 2020 -0400
+++ b/test-data/classes_ssc.tabular Thu Apr 23 08:05:19 2020 -0400

@@ -1,10 +1,10 @@
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diff -r 043f9c91f686 -r 64ea4507e0bd test-data/features_out1.tabular
--- a/test-data/features_out1.tabular Wed Mar 25 05:53:20 2020 -0400
+++ b/test-data/features_out1.tabular Thu Apr 23 08:05:19 2020 -0400

b'@@ -1,1200 +1,1200 @@\n mz_names\tmz\tsample_mean\tsample_median\tsample_sd\tsample_sem\tintensity_sum\tnumber_peaks\n-mz_300.08\t300.083343505859\t0.0292992062038845\t0\t0.0878976186116536\t300\t0.263692855834961\t1\n-mz_300.17\t300.166687011719\t0.00287774681217141\t0\t0.00863324043651422\t300\t0.0258997213095427\t1\n+mz_300.083343505859\t300.083343505859\t0.0292992062038845\t0\t0.0878976186116536\t300\t0.263692855834961\t1\n+mz_300.166687011719\t300.166687011719\t0.00287774681217141\t0\t0.00863324043651422\t300\t0.0258997213095427\t1\n 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mz_300.5\t300.5\t5.50704215937811e-06\t0\t1.65211264781343e-05\t300\t4.9563379434403e-05\t1\n-mz_300.58\t300.583343505859\t3.95111985401147e-06\t0\t1.18533595620344e-05\t300\t3.55600786861032e-05\t1\n-mz_300.67\t300.666687011719\t7.27397238935939e-07\t0\t2.18219171680782e-06\t300\t6.54657515042345e-06\t1\n+mz_300.583343505859\t300.583343505859\t3.95111985401147e-06\t0\t1.18533595620344e-05\t300\t3.55600786861032e-05\t1\n+mz_300.666687011719\t300.666687011719\t7.27397238935939e-07\t0\t2.18219171680782e-06\t300\t6.54657515042345e-06\t1\n mz_300.75\t300.75\t1.30250899042089e-14\t0\t3.90752697126268e-14\t300\t1.1722580913788e-13\t1\n-mz_300.83\t300.833343505859\t7.27670494871757e-15\t0\t2.18301148461527e-14\t300\t6.54903445384582e-14\t1\n-mz_300.92\t300.916687011719\t1.19033973005598e-15\t0\t3.57101919016793e-15\t300\t1.07130575705038e-14\t1\n+mz_300.833343505859\t300.833343505859\t7.27670494871757e-15\t0\t2.18301148461527e-14\t300\t6.54903445384582e-14\t1\n+mz_300.916687011719\t300.916687011719\t1.19033973005598e-15\t0\t3.57101919016793e-15\t300\t1.07130575705038e-14\t1\n mz_301\t301\t0\t0\t0\tNA\t0\t0\n-mz_301.08\t301.083343505859\t4.24474381569932e-10\t0\t1.2734231447098e-09\t300\t3.82026943412939e-09\t1\n-mz_301.17\t301.166687011719\t1.2672437173696e-10\t0\t3.8017311521088e-10\t300\t1.14051934563264e-09\t1\n+mz_301.083343505859\t301.083343505859\t4.24474381569932e-10\t0\t1.2734231447098e-09\t300\t3.82026943412939e-09\t1\n+mz_301.166687011719\t301.166687011719\t1.2672437173696e-10\t0\t3.8017311521088e-10\t300\t1.14051934563264e-09\t1\n mz_301.25\t301.25\t1.04927193477088e-11\t0\t3.14781580431263e-11\t300\t9.4434474129379e-11\t1\n-mz_301.33\t301.333343505859\t8.29418595654768e-19\t0\t2.4882557869643e-18\t300\t7.46476736089292e-18\t1\n-mz_301.42\t301.416687011719\t2.20798332887492e-19\t0\t6.62394998662477e-19\t300\t1.98718499598743e-18\t1\n+mz_301.333343505859\t301.333343505859\t8.29418595654768e-19\t0\t2.4882557869643e-18\t300\t7.46476736089292e-18\t1\n+mz_301.416687011719\t301.416687011719\t2.20798332887492e-19\t0\t6.62394998662477e-19\t300\t1.98718499598743e-18\t1\n mz_301.5\t301.5\t1.36295095239794e-20\t0\t4.08885285719383e-20\t300\t1.22665585715815e-19\t1\n-mz_301.58\t301.583343505859\t3.00898357879359e-14\t0\t9.02695073638077e-14\t300\t2.70808522091423e-13\t1\n-mz_301.67\t301.666687011719\t1.77132674365446e-14\t0\t5.31398023096337e-14\t300\t1.59419406928901e-13\t1\n+mz_301.583343505859\t301.583343505859\t3.00898357879359e-14\t0\t9.02695073638077e-14\t300\t2.70808522091423e-13\t1\n+mz_301.666687011719\t301.666687011719\t1.77132674365446e-14\t0\t5.31398023096337e-14\t300\t1.59419406928901e-13\t1\n mz_301.75\t301.75\t2.98124144276739e-15\t0\t8.94372432830217e-15\t300\t2.68311729849065e-14\t1\n-mz_301.83\t301.833343505859\t6.7355936850742e-23\t0\t2.02067810552226e-22\t300\t6.06203431656678e-22\t1\n-mz_301.92\t301.916687011719\t3.23492041045198e-23\t0\t9.70476123135593e-23\t300\t2.91142836940678e-22\t1\n+mz_301.833343505859\t301.833343505859\t6.7355936850742e-23\t0\t2.02067810552226e-22\t300\t6.06203431656678e-22\t1\n+mz_301.916687011719\t301.916687011719\t3.23492041045198e-23\t0\t9.70476123135593e-23\t300\t2.91142836940678e-22\t1\n mz_302\t302\t4.80219917504923e-24\t0\t1.440659752'..b'87e-07\t300\t4.5503847445616e-07\t2\n-mz_397.92\t397.916687011719\t2.1973092932285e-23\t0\t6.59192787967557e-23\t299.999999999548\t1.97757836390565e-22\t2\n+mz_397.833343505859\t397.833343505859\t5.05598304951289e-08\t0\t1.51679491485387e-07\t300\t4.5503847445616e-07\t2\n+mz_397.916687011719\t397.916687011719\t2.1973092932285e-23\t0\t6.59192787967557e-23\t299.999999999548\t1.97757836390565e-22\t2\n mz_398\t398\t3.04395583748723e-24\t0\t9.13186751242318e-24\t299.999999998735\t2.73956025373851e-23\t2\n-mz_398.08\t398.083343505859\t0.00435541777147187\t0\t0.0130662533144156\t300\t0.0391987599432468\t3\n-mz_398.17\t398.166687011719\t0.0476158229749465\t0\t0.142847468396982\t299.999998891423\t0.428542406774519\t3\n+mz_398.083343505859\t398.083343505859\t0.00435541777147187\t0\t0.0130662533144156\t300\t0.0391987599432468\t3\n+mz_398.166687011719\t398.166687011719\t0.0476158229749465\t0\t0.142847468396982\t299.999998891423\t0.428542406774519\t3\n mz_398.25\t398.25\t0.0337751011944952\t0\t0.101325303282695\t299.999999109431\t0.303975910750457\t3\n-mz_398.33\t398.333343505859\t0.00567932097266618\t0\t0.017037962868249\t299.999999124024\t0.0511138887539956\t2\n-mz_398.42\t398.416687011719\t0\t0\t0\tNA\t0\t0\n+mz_398.333343505859\t398.333343505859\t0.00567932097266618\t0\t0.017037962868249\t299.999999124024\t0.0511138887539956\t2\n+mz_398.416687011719\t398.416687011719\t0\t0\t0\tNA\t0\t0\n mz_398.5\t398.5\t1.45001195853997e-39\t0\t4.35003587561991e-39\t300\t1.30501076268597e-38\t1\n-mz_398.58\t398.583343505859\t5.86734578455249e-32\t0\t1.76020373536575e-31\t300\t5.28061120609724e-31\t1\n-mz_398.67\t398.666687011719\t0.00365118661688434\t0\t0.0075229081301236\t206.040088319099\t0.032860679551959\t3\n+mz_398.583343505859\t398.583343505859\t5.86734578455249e-32\t0\t1.76020373536575e-31\t300\t5.28061120609724e-31\t1\n+mz_398.666687011719\t398.666687011719\t0.00365118661688434\t0\t0.0075229081301236\t206.040088319099\t0.032860679551959\t3\n mz_398.75\t398.75\t0.0974471403492822\t0\t0.218609809238247\t224.336813224769\t0.877024263143539\t3\n-mz_398.83\t398.833343505859\t0.0827518999576569\t0\t0.185963341513219\t224.723953901208\t0.744767099618912\t3\n-mz_398.92\t398.916687011719\t0.0164484298891491\t0\t0.037280611765694\t226.651492069086\t0.148035869002342\t2\n+mz_398.833343505859\t398.833343505859\t0.0827518999576569\t0\t0.185963341513219\t224.723953901208\t0.744767099618912\t3\n+mz_398.916687011719\t398.916687011719\t0.0164484298891491\t0\t0.037280611765694\t226.651492069086\t0.148035869002342\t2\n mz_399\t399\t0\t0\t0\tNA\t0\t0\n-mz_399.08\t399.083343505859\t0\t0\t0\tNA\t0\t0\n-mz_399.17\t399.166687011719\t2.12591405853366e-35\t0\t6.37774217560099e-35\t300\t1.9133226526803e-34\t1\n+mz_399.083343505859\t399.083343505859\t0\t0\t0\tNA\t0\t0\n+mz_399.166687011719\t399.166687011719\t2.12591405853366e-35\t0\t6.37774217560099e-35\t300\t1.9133226526803e-34\t1\n mz_399.25\t399.25\t8.92074257340149e-36\t0\t2.67622277202045e-35\t300\t8.02866831606135e-35\t1\n-mz_399.33\t399.333343505859\t8.50251995466857e-06\t0\t1.90083935605297e-05\t223.561881205496\t7.65226795920171e-05\t3\n-mz_399.42\t399.416687011719\t2.75656642164298e-06\t0\t6.22119222208426e-06\t225.686280339158\t2.48090977947868e-05\t2\n+mz_399.333343505859\t399.333343505859\t8.50251995466857e-06\t0\t1.90083935605297e-05\t223.561881205496\t7.65226795920171e-05\t3\n+mz_399.416687011719\t399.416687011719\t2.75656642164298e-06\t0\t6.22119222208426e-06\t225.686280339158\t2.48090977947868e-05\t2\n mz_399.5\t399.5\t2.66098109275643e-07\t0\t6.10309301715427e-07\t229.354993681382\t2.39488298348078e-06\t2\n-mz_399.58\t399.583343505859\t0\t0\t0\tNA\t0\t0\n-mz_399.67\t399.666687011719\t0\t0\t0\tNA\t0\t0\n+mz_399.583343505859\t399.583343505859\t0\t0\t0\tNA\t0\t0\n+mz_399.666687011719\t399.666687011719\t0\t0\t0\tNA\t0\t0\n mz_399.75\t399.75\t0\t0\t0\tNA\t0\t0\n-mz_399.83\t399.833343505859\t5.33034209363829e-10\t0\t1.173826627321e-09\t220.216002406666\t4.79730788427446e-09\t2\n-mz_399.92\t399.916687011719\t3.73221996517891e-10\t0\t8.39290456755431e-10\t224.877007407359\t3.35899796866101e-09\t2\n+mz_399.833343505859\t399.833343505859\t5.33034209363829e-10\t0\t1.173826627321e-09\t220.216002406666\t4.79730788427446e-09\t2\n+mz_399.916687011719\t399.916687011719\t3.73221996517891e-10\t0\t8.39290456755431e-10\t224.877007407359\t3.35899796866101e-09\t2\n'

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/features_out3.tabular
--- a/test-data/features_out3.tabular Wed Mar 25 05:53:20 2020 -0400
+++ b/test-data/features_out3.tabular Thu Apr 23 08:05:19 2020 -0400

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/features_out4.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/features_out4.tabular Thu Apr 23 08:05:19 2020 -0400

b'@@ -0,0 +1,10399 @@\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 043f9c91f686 -r 64ea4507e0bd test-data/features_test6.tabular
--- a/test-data/features_test6.tabular Wed Mar 25 05:53:20 2020 -0400
+++ b/test-data/features_test6.tabular Thu Apr 23 08:05:19 2020 -0400

b'@@ -1,9 +1,25 @@\n mz\tr\tk\ts\tclasses\tcenters\ttstatistics\tp.values\tadj.p.values\n-928.859680175781\t2\t3\t2\tB\t43.951696\t0.541815\t0.607464\t1\n-912.877136230469\t2\t3\t2\tB\t55.419364\t0.437808\t0.676846\t1\n-913.887756347656\t2\t3\t2\tB\t24.914021\t0.39334\t0.707664\t1\n-930.862670898438\t2\t3\t2\tB\t9.285831\t0.298582\t0.77533\t1\n-913.923889160156\t2\t3\t2\tB\t12.149184\t0.096006\t0.926642\t1\n+928.859680175781\t2\t3\t2\tB\t46.866973\t1.152552\t0.313286\t1\n+912.877136230469\t2\t3\t2\tB\t58.999545\t0.929502\t0.405243\t1\n+913.887756347656\t2\t3\t2\tB\t26.415843\t0.909835\t0.414375\t1\n+930.862670898438\t2\t3\t2\tB\t9.993604\t0.863196\t0.436714\t1\n+913.923889160156\t2\t3\t2\tB\t12.760526\t0.476861\t0.658344\t1\n+900.3271484375\t2\t3\t2\tA\t6.121557\t0.376277\t0.722149\t1\n+913.743347167969\t2\t3\t2\tB\t3.417349\t0.264134\t0.804727\t1\n+913.165832519531\t2\t3\t2\tB\t3.829102\t0.194428\t0.855316\t1\n+931.846740722656\t2\t3\t2\tB\t4.546124\t0.193106\t0.856285\t1\n+929.879089355469\t2\t3\t2\tB\t16.314458\t0.190147\t0.858454\t1\n+937.10400390625\t2\t3\t2\tB\t3.028836\t0.16665\t0.87573\t1\n+944.834045410156\t2\t3\t2\tB\t11.957613\t0.164794\t0.877099\t1\n+917.103881835938\t2\t3\t2\tB\t9.707931\t0.126322\t0.905572\t1\n+955.805419921875\t2\t3\t2\tB\t2.960784\t0.111464\t0.916618\t1\n+922.355712890625\t2\t3\t2\tA\t6.269198\t0.09738\t0.926208\t1\n+913.021484375\t2\t3\t2\tB\t6.344582\t0.082951\t0.937876\t1\n+907.508483886719\t2\t3\t2\tA\t6.358292\t0.081166\t0.938459\t1\n+912.768920898438\t2\t3\t2\tB\t4.709596\t0.063477\t0.952432\t1\n+943.989868164062\t2\t3\t2\tB\t2.730518\t0.038768\t0.970933\t1\n+933.451599121094\t2\t3\t2\tA\t3.775416\t0.027483\t0.979138\t1\n+914.862854003906\t2\t3\t2\tB\t7.511109\t0.007433\t0.994425\t1\n 900.004699707031\t2\t3\t2\tA\t2.291667\t0\t1\t1\n 900.04052734375\t2\t3\t2\tA\t3.125\t0\t1\t1\n 900.076354980469\t2\t3\t2\tA\t3.333333\t0\t1\t1\n@@ -13,7 +29,6 @@\n 900.219665527344\t2\t3\t2\tA\t3.666667\t0\t1\t1\n 900.255493164062\t2\t3\t2\tA\t3.916667\t0\t1\t1\n 900.291320800781\t2\t3\t2\tA\t4.083333\t0\t1\t1\n-900.3271484375\t2\t3\t2\tA\t5.791667\t0\t1\t1\n 900.362976074219\t2\t3\t2\tA\t11.541667\t0\t1\t1\n 900.398864746094\t2\t3\t2\tA\t26.208333\t0\t1\t1\n 900.434692382812\t2\t3\t2\tA\t30.041667\t0\t1\t1\n@@ -213,7 +228,6 @@\n 907.400573730469\t2\t3\t2\tA\t30\t0\t1\t1\n 907.4365234375\t2\t3\t2\tA\t13.5\t0\t1\t1\n 907.472534179688\t2\t3\t2\tA\t8.916667\t0\t1\t1\n-907.508483886719\t2\t3\t2\tA\t6.291667\t0\t1\t1\n 907.544494628906\t2\t3\t2\tA\t5.208333\t0\t1\t1\n 907.580444335938\t2\t3\t2\tA\t4.125\t0\t1\t1\n 907.616455078125\t2\t3\t2\tA\t4.041667\t0\t1\t1\n@@ -624,7 +638,6 @@\n 922.246887207031\t2\t3\t2\tA\t3.125\t0\t1\t1\n 922.283142089844\t2\t3\t2\tA\t4.25\t0\t1\t1\n 922.319458007812\t2\t3\t2\tA\t5.208333\t0\t1\t1\n-922.355712890625\t2\t3\t2\tA\t6.166667\t0\t1\t1\n 922.391967773438\t2\t3\t2\tA\t4.916667\t0\t1\t1\n 922.42822265625\t2\t3\t2\tA\t4.666667\t0\t1\t1\n 922.464538574219\t2\t3\t2\tA\t3.375\t0\t1\t1\n@@ -929,7 +942,6 @@\n 933.342102050781\t2\t3\t2\tA\t7.416667\t0\t1\t1\n 933.378601074219\t2\t3\t2\tA\t8.5\t0\t1\t1\n 933.415100097656\t2\t3\t2\tA\t6.416667\t0\t1\t1\n-933.451599121094\t2\t3\t2\tA\t3.75\t0\t1\t1\n 933.488037109375\t2\t3\t2\tA\t3.166667\t0\t1\t1\n 933.524536132812\t2\t3\t2\tA\t2.916667\t0\t1\t1\n 933.56103515625\t2\t3\t2\tA\t2.958333\t0\t1\t1\n@@ -3077,17 +3089,14 @@\n 912.66064453125\t2\t3\t2\tB\t2.708333\t0\t1\t1\n 912.696716308594\t2\t3\t2\tB\t2.708333\t0\t1\t1\n 912.732788085938\t2\t3\t2\tB\t2.75\t0\t1\t1\n-912.768920898438\t2\t3\t2\tB\t4.625\t0\t1\t1\n 912.804992675781\t2\t3\t2\tB\t16.708333\t0\t1\t1\n 912.841064453125\t2\t3\t2\tB\t39.916667\t0\t1\t1\n 912.913208007812\t2\t3\t2\tB\t28.041667\t0\t1\t1\n 912.949340820312\t2\t3\t2\tB\t12\t0\t1\t1\n 912.985412597656\t2\t3\t2\tB\t8.166667\t0\t1\t1\n-913.021484375\t2\t3\t2\tB\t6.25\t0\t1\t1\n 913.057556152344\t2\t3\t2\tB\t5.458333\t0\t1\t1\n 913.093688964844\t2\t3\t2\tB\t4.625\t0\t1\t1\n 913.129760742188\t2\t3\t2\tB\t4.291667\t0\t1\t1\n-913.165832519531\t2\t3\t2\tB\t3.666667\t0\t1\t1\n 913.201904296875\t2\t3\t2\tB\t4.291667\t0\t1\t1\n 913.238037109375\t2\t3\t2\tB\t4.333333\t0\t1\t1\n 913.274108886719\t2\t3\t2\tB\t5\t0\t1\t1\n@@ -3103,7 +3112,6 @@\n 913.635070800781\t2\t3\t2\tB\t3.708333\t0\t1\t1\n 913.671142578125\t2\t3\t2\tB\t3.416667\t0\t1\t1\n 913.707275390625\t2\t3\t2\tB\t3.333333\t0\t1\t1\n-913.743347167969\t2\t3\t2\tB\t3.208333\t0\t1\t1\n 913.779479980469\t2\t3\t2\tB\t4.916667\t0\t1\t1\n 913.815551757812\t2\t3\t2\tB\t11.25\t0\t1\t1\n 913.851684570312\t2\t3\t2\tB\t21.875\t0\t1\t1\n@@ -3132,7 +3140,6 @@\n 914.754516601562\t2\t3\t2\tB\t2.541667\t0\t1\t1\n 914.790588378906\t2\t3\t2\tB\t3.375\t0\t1\t1\n 914.826721191406\t2\t3\t2\tB\t4.875\t0\t1\t1\n-914.862854003906\t2\t3\t2\tB\t7.5\t0\t1\t1\n 914.898986'..b'\t3.208333\t0\t1\t1\n+996.475280761719\t2\t3\t2\tC\t3.333333\t0\t1\t1\n+996.512939453125\t2\t3\t2\tC\t3.041667\t0\t1\t1\n+996.550659179688\t2\t3\t2\tC\t2.666667\t0\t1\t1\n+996.58837890625\t2\t3\t2\tC\t2.5\t0\t1\t1\n+996.626098632812\t2\t3\t2\tC\t2.291667\t0\t1\t1\n+996.663757324219\t2\t3\t2\tC\t2.291667\t0\t1\t1\n+996.701477050781\t2\t3\t2\tC\t1.916667\t0\t1\t1\n+996.739196777344\t2\t3\t2\tC\t1.666667\t0\t1\t1\n+996.776916503906\t2\t3\t2\tC\t2.166667\t0\t1\t1\n+996.814575195312\t2\t3\t2\tC\t1.791667\t0\t1\t1\n+996.852294921875\t2\t3\t2\tC\t1.958333\t0\t1\t1\n+996.890014648438\t2\t3\t2\tC\t2.375\t0\t1\t1\n+996.927734375\t2\t3\t2\tC\t2\t0\t1\t1\n+996.965454101562\t2\t3\t2\tC\t1.875\t0\t1\t1\n+997.003112792969\t2\t3\t2\tC\t2.125\t0\t1\t1\n+997.040832519531\t2\t3\t2\tC\t1.916667\t0\t1\t1\n+997.078552246094\t2\t3\t2\tC\t2.041667\t0\t1\t1\n+997.116271972656\t2\t3\t2\tC\t2.125\t0\t1\t1\n+997.153991699219\t2\t3\t2\tC\t2.208333\t0\t1\t1\n+997.191711425781\t2\t3\t2\tC\t2.5\t0\t1\t1\n+997.229431152344\t2\t3\t2\tC\t2.625\t0\t1\t1\n+997.267150878906\t2\t3\t2\tC\t2.666667\t0\t1\t1\n+997.304870605469\t2\t3\t2\tC\t3.25\t0\t1\t1\n+997.342590332031\t2\t3\t2\tC\t3.041667\t0\t1\t1\n+997.380249023438\t2\t3\t2\tC\t3.25\t0\t1\t1\n+997.41796875\t2\t3\t2\tC\t3.333333\t0\t1\t1\n+997.455688476562\t2\t3\t2\tC\t3.083333\t0\t1\t1\n+997.493408203125\t2\t3\t2\tC\t2.75\t0\t1\t1\n+997.531127929688\t2\t3\t2\tC\t2.5\t0\t1\t1\n+997.56884765625\t2\t3\t2\tC\t2.375\t0\t1\t1\n+997.606567382812\t2\t3\t2\tC\t2.333333\t0\t1\t1\n+997.644348144531\t2\t3\t2\tC\t1.875\t0\t1\t1\n+997.682067871094\t2\t3\t2\tC\t1.666667\t0\t1\t1\n+997.719787597656\t2\t3\t2\tC\t1.875\t0\t1\t1\n+997.757507324219\t2\t3\t2\tC\t2.083333\t0\t1\t1\n+997.795227050781\t2\t3\t2\tC\t1.791667\t0\t1\t1\n+997.832946777344\t2\t3\t2\tC\t1.625\t0\t1\t1\n+997.870666503906\t2\t3\t2\tC\t1.916667\t0\t1\t1\n+997.908386230469\t2\t3\t2\tC\t1.958333\t0\t1\t1\n+997.946105957031\t2\t3\t2\tC\t2.166667\t0\t1\t1\n+997.983825683594\t2\t3\t2\tC\t2.458333\t0\t1\t1\n+998.021606445312\t2\t3\t2\tC\t2\t0\t1\t1\n+998.059326171875\t2\t3\t2\tC\t2\t0\t1\t1\n+998.097045898438\t2\t3\t2\tC\t2.625\t0\t1\t1\n+998.134765625\t2\t3\t2\tC\t2.416667\t0\t1\t1\n+998.172485351562\t2\t3\t2\tC\t2.875\t0\t1\t1\n+998.210266113281\t2\t3\t2\tC\t2.458333\t0\t1\t1\n+998.247985839844\t2\t3\t2\tC\t2.458333\t0\t1\t1\n+998.285705566406\t2\t3\t2\tC\t3.291667\t0\t1\t1\n+998.323425292969\t2\t3\t2\tC\t3.583333\t0\t1\t1\n+998.361206054688\t2\t3\t2\tC\t3.458333\t0\t1\t1\n+998.39892578125\t2\t3\t2\tC\t3.458333\t0\t1\t1\n+998.436645507812\t2\t3\t2\tC\t3.666667\t0\t1\t1\n+998.474365234375\t2\t3\t2\tC\t3\t0\t1\t1\n+998.512145996094\t2\t3\t2\tC\t2.583333\t0\t1\t1\n+998.549865722656\t2\t3\t2\tC\t2.791667\t0\t1\t1\n+998.587585449219\t2\t3\t2\tC\t2.5\t0\t1\t1\n+998.625366210938\t2\t3\t2\tC\t2.541667\t0\t1\t1\n+998.6630859375\t2\t3\t2\tC\t2.125\t0\t1\t1\n+998.700805664062\t2\t3\t2\tC\t2.125\t0\t1\t1\n+998.738586425781\t2\t3\t2\tC\t2.458333\t0\t1\t1\n+998.776306152344\t2\t3\t2\tC\t1.833333\t0\t1\t1\n+998.814086914062\t2\t3\t2\tC\t1.916667\t0\t1\t1\n+998.851806640625\t2\t3\t2\tC\t1.625\t0\t1\t1\n+998.889526367188\t2\t3\t2\tC\t2.041667\t0\t1\t1\n+998.927307128906\t2\t3\t2\tC\t2.25\t0\t1\t1\n+998.965026855469\t2\t3\t2\tC\t2.041667\t0\t1\t1\n+999.002807617188\t2\t3\t2\tC\t1.791667\t0\t1\t1\n+999.04052734375\t2\t3\t2\tC\t1.958333\t0\t1\t1\n+999.078308105469\t2\t3\t2\tC\t2.458333\t0\t1\t1\n+999.116027832031\t2\t3\t2\tC\t2.833333\t0\t1\t1\n+999.15380859375\t2\t3\t2\tC\t2.958333\t0\t1\t1\n+999.191528320312\t2\t3\t2\tC\t2.583333\t0\t1\t1\n+999.229309082031\t2\t3\t2\tC\t2.833333\t0\t1\t1\n+999.267028808594\t2\t3\t2\tC\t3.166667\t0\t1\t1\n+999.304809570312\t2\t3\t2\tC\t3.666667\t0\t1\t1\n+999.342529296875\t2\t3\t2\tC\t3.375\t0\t1\t1\n+999.380310058594\t2\t3\t2\tC\t3.708333\t0\t1\t1\n+999.418090820312\t2\t3\t2\tC\t4.041667\t0\t1\t1\n+999.455810546875\t2\t3\t2\tC\t3.666667\t0\t1\t1\n+999.493591308594\t2\t3\t2\tC\t3.125\t0\t1\t1\n+999.531311035156\t2\t3\t2\tC\t2.625\t0\t1\t1\n+999.569091796875\t2\t3\t2\tC\t2.333333\t0\t1\t1\n+999.606872558594\t2\t3\t2\tC\t2.041667\t0\t1\t1\n+999.644592285156\t2\t3\t2\tC\t2.041667\t0\t1\t1\n+999.682373046875\t2\t3\t2\tC\t2.125\t0\t1\t1\n+999.720153808594\t2\t3\t2\tC\t1.958333\t0\t1\t1\n+999.757873535156\t2\t3\t2\tC\t2.125\t0\t1\t1\n+999.795654296875\t2\t3\t2\tC\t2\t0\t1\t1\n+999.833435058594\t2\t3\t2\tC\t1.875\t0\t1\t1\n+999.871215820312\t2\t3\t2\tC\t2.125\t0\t1\t1\n+999.908935546875\t2\t3\t2\tC\t1.958333\t0\t1\t1\n+999.946716308594\t2\t3\t2\tC\t1.833333\t0\t1\t1\n+999.984497070312\t2\t3\t2\tC\t1.916667\t0\t1\t1\n+928.350158691406\t2\t3\t2\tC\t23.114573\t-0.030053\t0.976518\t1\n+913.310180664062\t2\t3\t2\tC\t4.842616\t-0.134742\t0.89505\t1\n+928.859680175781\t2\t3\t2\tC\t38.383027\t-0.245936\t0.809888\t1\n+910.316955566406\t2\t3\t2\tC\t8.639277\t-0.320083\t0.75441\t1\n+945.825500488281\t2\t3\t2\tC\t6.412327\t-0.331486\t0.745995\t1\n'

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/int_matrix1.tabular
--- a/test-data/int_matrix1.tabular Wed Mar 25 05:53:20 2020 -0400
+++ b/test-data/int_matrix1.tabular Thu Apr 23 08:05:19 2020 -0400

b'@@ -1,1200 +1,1200 @@\n mz_name\txy_1_1\txy_2_1\txy_3_1\txy_1_2\txy_2_2\txy_3_2\txy_1_3\txy_2_3\txy_3_3\n-mz_300.08\t0\t0\t0\t0\t0.263692855834961\t0\t0\t0\t0\n-mz_300.17\t0\t0\t0\t0\t0.0258997213095427\t0\t0\t0\t0\n+mz_300.083343505859\t0\t0\t0\t0\t0.263692855834961\t0\t0\t0\t0\n+mz_300.166687011719\t0\t0\t0\t0\t0.0258997213095427\t0\t0\t0\t0\n mz_300.25\t0\t1.59552115963635e-09\t0\t0\t0\t0\t0\t0\t0\n-mz_300.33\t0\t4.6339512782545e-10\t0\t0\t0\t0\t0\t0\t0\n-mz_300.42\t0\t3.61252902592035e-11\t0\t0\t0\t0\t0\t0\t0\n+mz_300.333343505859\t0\t4.6339512782545e-10\t0\t0\t0\t0\t0\t0\t0\n+mz_300.416687011719\t0\t3.61252902592035e-11\t0\t0\t0\t0\t0\t0\t0\n mz_300.5\t0\t0\t0\t0\t4.9563379434403e-05\t0\t0\t0\t0\n-mz_300.58\t0\t0\t0\t0\t3.55600786861032e-05\t0\t0\t0\t0\n-mz_300.67\t0\t0\t0\t0\t6.54657515042345e-06\t0\t0\t0\t0\n+mz_300.583343505859\t0\t0\t0\t0\t3.55600786861032e-05\t0\t0\t0\t0\n+mz_300.666687011719\t0\t0\t0\t0\t6.54657515042345e-06\t0\t0\t0\t0\n mz_300.75\t0\t1.1722580913788e-13\t0\t0\t0\t0\t0\t0\t0\n-mz_300.83\t0\t6.54903445384582e-14\t0\t0\t0\t0\t0\t0\t0\n-mz_300.92\t0\t1.07130575705038e-14\t0\t0\t0\t0\t0\t0\t0\n+mz_300.833343505859\t0\t6.54903445384582e-14\t0\t0\t0\t0\t0\t0\t0\n+mz_300.916687011719\t0\t1.07130575705038e-14\t0\t0\t0\t0\t0\t0\t0\n mz_301\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-mz_301.08\t0\t0\t0\t0\t3.82026943412939e-09\t0\t0\t0\t0\n-mz_301.17\t0\t0\t0\t0\t1.14051934563264e-09\t0\t0\t0\t0\n+mz_301.083343505859\t0\t0\t0\t0\t3.82026943412939e-09\t0\t0\t0\t0\n+mz_301.166687011719\t0\t0\t0\t0\t1.14051934563264e-09\t0\t0\t0\t0\n mz_301.25\t0\t0\t0\t0\t9.4434474129379e-11\t0\t0\t0\t0\n-mz_301.33\t0\t7.46476736089292e-18\t0\t0\t0\t0\t0\t0\t0\n-mz_301.42\t0\t1.98718499598743e-18\t0\t0\t0\t0\t0\t0\t0\n+mz_301.333343505859\t0\t7.46476736089292e-18\t0\t0\t0\t0\t0\t0\t0\n+mz_301.416687011719\t0\t1.98718499598743e-18\t0\t0\t0\t0\t0\t0\t0\n mz_301.5\t0\t1.22665585715815e-19\t0\t0\t0\t0\t0\t0\t0\n-mz_301.58\t0\t0\t0\t0\t2.70808522091423e-13\t0\t0\t0\t0\n-mz_301.67\t0\t0\t0\t0\t1.59419406928901e-13\t0\t0\t0\t0\n+mz_301.583343505859\t0\t0\t0\t0\t2.70808522091423e-13\t0\t0\t0\t0\n+mz_301.666687011719\t0\t0\t0\t0\t1.59419406928901e-13\t0\t0\t0\t0\n mz_301.75\t0\t0\t0\t0\t2.68311729849065e-14\t0\t0\t0\t0\n-mz_301.83\t0\t6.06203431656678e-22\t0\t0\t0\t0\t0\t0\t0\n-mz_301.92\t0\t2.91142836940678e-22\t0\t0\t0\t0\t0\t0\t0\n+mz_301.833343505859\t0\t6.06203431656678e-22\t0\t0\t0\t0\t0\t0\t0\n+mz_301.916687011719\t0\t2.91142836940678e-22\t0\t0\t0\t0\t0\t0\t0\n mz_302\t0\t4.32197925754431e-23\t0\t0\t0\t0\t0\t0\t0\n-mz_302.08\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-mz_302.17\t0\t0\t0\t0\t1.79306187760221e-17\t0\t0\t0\t0\n+mz_302.083343505859\t0\t0\t0\t0\t0\t0\t0\t0\t0\n+mz_302.166687011719\t0\t0\t0\t0\t1.79306187760221e-17\t0\t0\t0\t0\n mz_302.25\t0\t0\t0\t0\t4.90061292750663e-18\t0\t0\t0\t0\n-mz_302.33\t0\t7.7875562784001e-27\t0\t0\t3.27269485712631e-19\t0\t0\t0\t0\n-mz_302.42\t0\t3.45923272288949e-26\t0\t0\t0\t0\t0\t0\t0\n+mz_302.333343505859\t0\t7.7875562784001e-27\t0\t0\t3.27269485712631e-19\t0\t0\t0\t0\n+mz_302.416687011719\t0\t3.45923272288949e-26\t0\t0\t0\t0\t0\t0\t0\n mz_302.5\t0\t8.46244064951227e-27\t0\t0\t0\t0\t0\t0\t0\n-mz_302.58\t0\t3.77161794357152e-28\t0\t0\t0\t0\t0\t0\t0\n-mz_302.67\t0\t0\t0\t0.0135595984756947\t1.41553322001893e-21\t0\t0\t0\t0\n+mz_302.583343505859\t0\t3.77161794357152e-28\t0\t0\t0\t0\t0\t0\t0\n+mz_302.666687011719\t0\t0\t0\t0.0135595984756947\t1.41553322001893e-21\t0\t0\t0\t0\n mz_302.75\t0\t0\t0\t0.240113586187363\t7.10063369068687e-22\t0\t0\t0\t0\n-mz_302.83\t0\t0\t0\t0.271635204553604\t1.08665147932087e-22\t0\t0\t0\t0\n-mz_302.92\t0\t3.04753906993054e-30\t0\t0.0669490769505501\t0\t0\t0\t0\t0\n+mz_302.833343505859\t0\t0\t0\t0.271635204553604\t1.08665147932087e-22\t0\t0\t0\t0\n+mz_302.916687011719\t0\t3.04753906993054e-30\t0\t0.0669490769505501\t0\t0\t0\t0\t0\n mz_303\t0\t1.28620729883923e-30\t0\t0.00308917369693518\t0\t0\t0\t0\t0\n-mz_303.08\t0\t1.71799651357141e-31\t0\t0\t0\t0\t0\t0\t0\n-mz_303.17\t0\t0\t0\t0\t8.55154803543523e-27\t0\t0\t0\t0\n+mz_303.083343505859\t0\t1.71799651357141e-31\t0\t0\t0\t0\t0\t0\t0\n+mz_303.166687011719\t0\t0\t0\t0\t8.55154803543523e-27\t0\t0\t0\t0\n mz_303.25\t0\t0\t0\t0\t8.33261879641618e-26\t0\t0\t0\t0\n-mz_303.33\t0\t0\t0\t2.37724270846229e-05\t2.09127303308002e-26\t0\t0\t0\t0\n-mz_303.42\t0\t9.58168691215212e-35\t0\t1.01417299447348e-05\t1.04388012620863e-27\t0\t0\t0\t0\n+mz_303.333343505859\t0\t0\t0\t2.37724270846229e-05\t2.09127303308002e-26\t0\t0\t0\t0\n+mz_303.416687011719\t0\t9.58168691215212e-35\t0\t1.01417299447348e-05\t1.04388012620863e-27\t0\t0\t0\t0\n mz_303.5\t0\t1.58932794058987e-34\t0\t1.36794596983236e-06\t0\t0\t0\t0\t0\n-mz_303.58\t0\t3.57706489580698e-35\t0\t0\t0\t0\t0\t0\t0'..b'11719\t0\t0\t6.85586688738441e-15\t0\t0\t2.28012433765444e-38\t0\t2.33549728191425e-26\t0\n mz_397\t0\t0\t0\t0.0388109683990479\t0\t0\t0\t3.20919536266692e-27\t7.3794850397387e-18\n-mz_397.08\t0\t0\t0\t0.288620352745056\t0\t0\t0\t0\t4.0904726491625e-18\n-mz_397.17\t0\t0\t0\t0.179139345884323\t0\t0\t0\t0\t6.66140851600565e-19\n+mz_397.083343505859\t0\t0\t0\t0.288620352745056\t0\t0\t0\t0\t4.0904726491625e-18\n+mz_397.166687011719\t0\t0\t0\t0.179139345884323\t0\t0\t0\t0\t6.66140851600565e-19\n mz_397.25\t0\t0\t4.74347756244299e-19\t0.0324370078742504\t0\t0\t0\t0\t0\n-mz_397.33\t0\t0\t5.23588866851877e-18\t0\t0\t0\t0\t1.45252028329413e-30\t0\n-mz_397.42\t0\t0\t1.31735450526457e-18\t0\t0\t0\t0\t2.85723650272451e-30\t0\n+mz_397.333343505859\t0\t0\t5.23588866851877e-18\t0\t0\t0\t0\t1.45252028329413e-30\t0\n+mz_397.416687011719\t0\t0\t1.31735450526457e-18\t0\t0\t0\t0\t2.85723650272451e-30\t0\n mz_397.5\t0\t0\t6.64366394090274e-20\t0\t0\t0\t0\t6.57045764736752e-31\t0\n-mz_397.58\t0\t0\t0\t0\t0\t0\t0\t2.04047937094937e-32\t4.67197860272674e-22\n-mz_397.67\t0\t0\t0\t1.94183921848889e-05\t0\t0\t0\t0\t1.23865323750669e-22\n+mz_397.583343505859\t0\t0\t0\t0\t0\t0\t0\t2.04047937094937e-32\t4.67197860272674e-22\n+mz_397.666687011719\t0\t0\t0\t1.94183921848889e-05\t0\t0\t0\t0\t1.23865323750669e-22\n mz_397.75\t0\t0\t0\t5.69980966247385e-06\t0\t0\t0\t0\t7.54736833499504e-24\n-mz_397.83\t0\t0\t4.49627188988339e-22\t4.5503847445616e-07\t0\t0\t0\t0\t0\n-mz_397.92\t0\t0\t1.977578363903e-22\t0\t0\t0\t0\t2.65117092875872e-34\t0\n+mz_397.833343505859\t0\t0\t4.49627188988339e-22\t4.5503847445616e-07\t0\t0\t0\t0\t0\n+mz_397.916687011719\t0\t0\t1.977578363903e-22\t0\t0\t0\t0\t2.65117092875872e-34\t0\n mz_398\t0\t0\t2.73956025372824e-23\t0\t0\t0\t0\t1.02695755303769e-34\t0\n-mz_398.08\t0\t0\t0.0391987599432468\t0\t0\t0\t0\t1.25882128826124e-35\t3.81025795308296e-26\n-mz_398.17\t0\t0\t0.428542405366898\t1.40762135281136e-09\t0\t0\t0\t0\t1.81789914120271e-26\n+mz_398.083343505859\t0\t0\t0.0391987599432468\t0\t0\t0\t0\t1.25882128826124e-35\t3.81025795308296e-26\n+mz_398.166687011719\t0\t0\t0.428542405366898\t1.40762135281136e-09\t0\t0\t0\t0\t1.81789914120271e-26\n mz_398.25\t0\t0\t0.303975909948349\t8.02108046649153e-10\t0\t0\t0\t0\t2.6856332332152e-27\n-mz_398.33\t0\t0\t0.0511138886213303\t1.32665364804829e-10\t0\t0\t0\t0\t0\n-mz_398.42\t0\t0\t0\t0\t0\t0\t0\t0\t0\n+mz_398.333343505859\t0\t0\t0.0511138886213303\t1.32665364804829e-10\t0\t0\t0\t0\t0\n+mz_398.416687011719\t0\t0\t0\t0\t0\t0\t0\t0\t0\n mz_398.5\t0\t0\t0\t0\t0\t0\t0\t1.30501076268597e-38\t0\n-mz_398.58\t0\t0\t0\t0\t0\t0\t0\t0\t5.28061120609724e-31\n-mz_398.67\t0\t0\t0.0123793203383684\t0.0204813592135906\t0\t0\t0\t0\t2.16410654088079e-30\n+mz_398.583343505859\t0\t0\t0\t0\t0\t0\t0\t0\t5.28061120609724e-31\n+mz_398.666687011719\t0\t0\t0.0123793203383684\t0.0204813592135906\t0\t0\t0\t0\t2.16410654088079e-30\n mz_398.75\t0\t0\t0.234551697969437\t0.642472565174103\t0\t0\t0\t0\t5.27295168490728e-31\n-mz_398.83\t0\t0\t0.197811514139175\t0.546955585479736\t0\t0\t0\t0\t2.30524654303423e-32\n-mz_398.92\t0\t0\t0.0379873886704445\t0.110048480331898\t0\t0\t0\t0\t0\n+mz_398.833343505859\t0\t0\t0.197811514139175\t0.546955585479736\t0\t0\t0\t0\t2.30524654303423e-32\n+mz_398.916687011719\t0\t0\t0.0379873886704445\t0.110048480331898\t0\t0\t0\t0\t0\n mz_399\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-mz_399.08\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-mz_399.17\t0\t0\t0\t0\t0\t0\t0\t0\t1.9133226526803e-34\n+mz_399.083343505859\t0\t0\t0\t0\t0\t0\t0\t0\t0\n+mz_399.166687011719\t0\t0\t0\t0\t0\t0\t0\t0\t1.9133226526803e-34\n mz_399.25\t0\t0\t0\t0\t0\t0\t0\t0\t8.02866831606135e-35\n-mz_399.33\t0\t0\t2.07495213544462e-05\t5.57731582375709e-05\t0\t0\t0\t0\t1.06668980736874e-35\n-mz_399.42\t0\t0\t6.47714978185832e-06\t1.83319480129285e-05\t0\t0\t0\t0\t0\n+mz_399.333343505859\t0\t0\t2.07495213544462e-05\t5.57731582375709e-05\t0\t0\t0\t0\t1.06668980736874e-35\n+mz_399.416687011719\t0\t0\t6.47714978185832e-06\t1.83319480129285e-05\t0\t0\t0\t0\t0\n mz_399.5\t0\t0\t5.85329928526335e-07\t1.80955305495445e-06\t0\t0\t0\t0\t0\n-mz_399.58\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-mz_399.67\t0\t0\t0\t0\t0\t0\t0\t0\t0\n+mz_399.583343505859\t0\t0\t0\t0\t0\t0\t0\t0\t0\n+mz_399.666687011719\t0\t0\t0\t0\t0\t0\t0\t0\t0\n mz_399.75\t0\t0\t0\t0\t0\t0\t0\t0\t0\n-mz_399.83\t0\t0\t1.3805676601919e-09\t3.41674022408256e-09\t0\t0\t0\t0\t0\n-mz_399.92\t0\t0\t8.89724960373428e-10\t2.46927300828759e-09\t0\t0\t0\t0\t0\n+mz_399.833343505859\t0\t0\t1.3805676601919e-09\t3.41674022408256e-09\t0\t0\t0\t0\t0\n+mz_399.916687011719\t0\t0\t8.89724960373428e-10\t2.46927300828759e-09\t0\t0\t0\t0\t0\n'

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/int_matrix3.tabular
--- a/test-data/int_matrix3.tabular Wed Mar 25 05:53:20 2020 -0400
+++ b/test-data/int_matrix3.tabular Thu Apr 23 08:05:19 2020 -0400

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/kmeans_analyze.pdf

Binary file test-data/kmeans_analyze.pdf has changed

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/mean_out2.tabular
--- a/test-data/mean_out2.tabular Wed Mar 25 05:53:20 2020 -0400
+++ b/test-data/mean_out2.tabular Thu Apr 23 08:05:19 2020 -0400

b'@@ -1,3673 +1,3673 @@\n mz_name\tcol1\tcol2\tcol3\n-mz_1199.47\t30\t10.6666666666667\t21.6666666666667\n-mz_1199.51\t40\t13.6666666666667\t30.6666666666667\n-mz_1199.56\t49.3333333333333\t12.3333333333333\t39.3333333333333\n-mz_1199.6\t48\t14.3333333333333\t37.6666666666667\n-mz_1199.64\t39\t11\t32.3333333333333\n-mz_1199.68\t28.3333333333333\t10.6666666666667\t29.6666666666667\n-mz_1199.72\t22.3333333333333\t10\t18.6666666666667\n-mz_1199.76\t20.3333333333333\t9.33333333333333\t16.3333333333333\n-mz_1199.8\t17.3333333333333\t8.33333333333333\t15.3333333333333\n-mz_1199.85\t15.6666666666667\t7\t13\n-mz_1199.89\t13\t8.66666666666667\t12\n-mz_1199.93\t10.3333333333333\t8.66666666666667\t10\n-mz_1199.97\t11.6666666666667\t8.66666666666667\t9.33333333333333\n-mz_1200.01\t11.6666666666667\t8.33333333333333\t9.33333333333333\n-mz_1200.05\t10.6666666666667\t6.33333333333333\t7.66666666666667\n-mz_1200.09\t13\t9.33333333333333\t9.66666666666667\n-mz_1200.14\t11.6666666666667\t8\t9.33333333333333\n-mz_1200.18\t9.33333333333333\t9\t8.66666666666667\n-mz_1200.22\t10.3333333333333\t7.66666666666667\t9.33333333333333\n-mz_1200.26\t10.6666666666667\t6.66666666666667\t9.66666666666667\n-mz_1200.3\t10.3333333333333\t6.66666666666667\t10\n-mz_1200.34\t13.3333333333333\t9.66666666666667\t14.3333333333333\n-mz_1200.38\t16.3333333333333\t9.33333333333333\t12\n-mz_1200.42\t15.3333333333333\t9\t14.3333333333333\n-mz_1200.47\t19\t9\t15.6666666666667\n-mz_1200.51\t24.3333333333333\t11.3333333333333\t22.3333333333333\n-mz_1200.55\t29\t10.6666666666667\t21.6666666666667\n-mz_1200.59\t28.3333333333333\t11\t22.3333333333333\n-mz_1200.63\t25\t9.33333333333333\t18\n-mz_1200.67\t19.6666666666667\t8.66666666666667\t17.3333333333333\n-mz_1200.71\t17.6666666666667\t7.66666666666667\t12.3333333333333\n-mz_1200.76\t14.3333333333333\t8.33333333333333\t12\n-mz_1200.8\t14\t7.33333333333333\t10.6666666666667\n-mz_1200.84\t11.3333333333333\t7.66666666666667\t11\n-mz_1200.88\t11.3333333333333\t8.33333333333333\t10.3333333333333\n-mz_1200.92\t9\t8.66666666666667\t10.3333333333333\n-mz_1200.96\t11\t7\t8.66666666666667\n-mz_1201\t10.3333333333333\t9\t9.66666666666667\n-mz_1201.05\t10\t7.66666666666667\t9.33333333333333\n-mz_1201.09\t9.33333333333333\t8.33333333333333\t9.33333333333333\n-mz_1201.13\t11\t7.66666666666667\t9\n-mz_1201.17\t10\t8.33333333333333\t9\n-mz_1201.21\t10.3333333333333\t8.66666666666667\t10.3333333333333\n-mz_1201.25\t11.3333333333333\t7.33333333333333\t9\n-mz_1201.29\t12.3333333333333\t8.33333333333333\t9\n-mz_1201.33\t13.3333333333333\t10\t12\n-mz_1201.38\t19.3333333333333\t9\t11\n-mz_1201.42\t21.6666666666667\t9.66666666666667\t16.3333333333333\n-mz_1201.46\t20.6666666666667\t11\t17.3333333333333\n-mz_1201.5\t20.3333333333333\t9.66666666666667\t16\n-mz_1201.54\t21\t9.66666666666667\t18\n-mz_1201.58\t19.6666666666667\t9.33333333333333\t18\n-mz_1201.62\t15.6666666666667\t8.33333333333333\t12\n-mz_1201.67\t15\t7.33333333333333\t11.3333333333333\n-mz_1201.71\t14\t9\t11.6666666666667\n-mz_1201.75\t11.6666666666667\t7\t11.3333333333333\n-mz_1201.79\t13.3333333333333\t8\t10\n-mz_1201.83\t10\t7\t9.66666666666667\n-mz_1201.87\t11.6666666666667\t7\t9\n-mz_1201.91\t9.33333333333333\t7.66666666666667\t8.33333333333333\n-mz_1201.96\t11\t7.66666666666667\t9.66666666666667\n-mz_1202\t9\t7\t9.33333333333333\n-mz_1202.04\t10.3333333333333\t7\t8\n-mz_1202.08\t9.66666666666667\t8\t7.66666666666667\n-mz_1202.12\t9.33333333333333\t7.33333333333333\t7.66666666666667\n-mz_1202.16\t10\t8\t10\n-mz_1202.2\t11\t8\t9.33333333333333\n-mz_1202.25\t11.3333333333333\t8.33333333333333\t10\n-mz_1202.29\t13\t7.33333333333333\t8\n-mz_1202.33\t13\t8.33333333333333\t11\n-mz_1202.37\t14.6666666666667\t9.66666666666667\t12\n-mz_1202.41\t15.3333333333333\t8.33333333333333\t11.3333333333333\n-mz_1202.45\t18.3333333333333\t10\t11\n-mz_1202.49\t15.6666666666667\t9.33333333333333\t13.6666666666667\n-mz_1202.54\t16\t8\t14.3333333333333\n-mz_1202.58\t14.3333333333333\t8\t13.6666666666667\n-mz_1202.62\t14\t8\t13\n-mz_1202.66\t11.3333333333333\t8.33333333333333\t11.6666666666667\n-mz_1202.7\t10.3333333333333\t7.33333333333333\t9.66666666666667\n-mz_1202.74\t11\t9\t9.66666666666667\n-mz_1202.78\t12.3333333333333\t7.66666666666667\t8.66666666666667\n-mz_1202.83\t10.3333333333333\t7.66666666666667\t9.66666666666667\n-mz_120'..b'6666666666667\n+mz_1353.00183105469\t9.66666666666667\t7.66666666666667\t8.66666666666667\n+mz_1353.04577636719\t8.66666666666667\t7.33333333333333\t8.33333333333333\n+mz_1353.08972167969\t8.33333333333333\t7.33333333333333\t9.66666666666667\n+mz_1353.13366699219\t10.3333333333333\t9\t8\n+mz_1353.17749023438\t9.66666666666667\t8.33333333333333\t7.66666666666667\n+mz_1353.22143554688\t10.6666666666667\t7.66666666666667\t9\n+mz_1353.26538085938\t8.66666666666667\t7.66666666666667\t9.66666666666667\n+mz_1353.30932617188\t10.3333333333333\t8.33333333333333\t9\n+mz_1353.35327148438\t11\t8\t7.66666666666667\n+mz_1353.39709472656\t13.3333333333333\t8.33333333333333\t9\n+mz_1353.44104003906\t14\t10.6666666666667\t11\n+mz_1353.48498535156\t16\t9.66666666666667\t10.6666666666667\n+mz_1353.52893066406\t16.3333333333333\t10.6666666666667\t13.3333333333333\n+mz_1353.57287597656\t15\t11.6666666666667\t11.6666666666667\n+mz_1353.61682128906\t12.3333333333333\t8.66666666666667\t12.3333333333333\n+mz_1353.66076660156\t11.6666666666667\t10.3333333333333\t12\n+mz_1353.70458984375\t12.3333333333333\t9.33333333333333\t11.3333333333333\n+mz_1353.74853515625\t13.6666666666667\t7.66666666666667\t10.3333333333333\n+mz_1353.79248046875\t11\t8.66666666666667\t9.33333333333333\n+mz_1353.83642578125\t11\t7.33333333333333\t10\n+mz_1353.88037109375\t10\t7.33333333333333\t8.66666666666667\n+mz_1353.92431640625\t9.66666666666667\t6.66666666666667\t8\n+mz_1353.96826171875\t10\t8.66666666666667\t9.33333333333333\n+mz_1354.01220703125\t9.33333333333333\t8.66666666666667\t9.33333333333333\n+mz_1354.05615234375\t9\t8.66666666666667\t7.33333333333333\n+mz_1354.10009765625\t9\t7.33333333333333\t7.33333333333333\n+mz_1354.14404296875\t9.66666666666667\t9.33333333333333\t8.33333333333333\n+mz_1354.18786621094\t11\t9.66666666666667\t8\n+mz_1354.23181152344\t10.6666666666667\t8\t9.66666666666667\n+mz_1354.27575683594\t10.3333333333333\t8.66666666666667\t7.66666666666667\n+mz_1354.31970214844\t11.3333333333333\t8.33333333333333\t8.66666666666667\n+mz_1354.36364746094\t14\t8.66666666666667\t9\n+mz_1354.40759277344\t17.6666666666667\t10\t14.3333333333333\n+mz_1354.45153808594\t23.6666666666667\t12\t20.3333333333333\n+mz_1354.49548339844\t21\t13.3333333333333\t21\n+mz_1354.53942871094\t24\t14\t18.6666666666667\n+mz_1354.58337402344\t19\t11.6666666666667\t16.6666666666667\n+mz_1354.62731933594\t16.3333333333333\t11.3333333333333\t14\n+mz_1354.67126464844\t16\t9\t13\n+mz_1354.71520996094\t14.3333333333333\t8.66666666666667\t10.6666666666667\n+mz_1354.75915527344\t15\t8\t11\n+mz_1354.80310058594\t14.6666666666667\t8.33333333333333\t9.33333333333333\n+mz_1354.84704589844\t10.6666666666667\t8.66666666666667\t10\n+mz_1354.89099121094\t11\t8.66666666666667\t9\n+mz_1354.93493652344\t9.66666666666667\t8.33333333333333\t10.6666666666667\n+mz_1354.97888183594\t11.3333333333333\t8\t8\n+mz_1355.02282714844\t9.33333333333333\t9\t9.66666666666667\n+mz_1355.06677246094\t10.3333333333333\t6.66666666666667\t8.66666666666667\n+mz_1355.11083984375\t8.66666666666667\t7\t9\n+mz_1355.15478515625\t9.33333333333333\t7\t7.33333333333333\n+mz_1355.19873046875\t10\t8\t8.66666666666667\n+mz_1355.24267578125\t9.33333333333333\t8\t9.33333333333333\n+mz_1355.28662109375\t11\t7.33333333333333\t9.33333333333333\n+mz_1355.33056640625\t13\t8.33333333333333\t8.66666666666667\n+mz_1355.37451171875\t12.6666666666667\t8\t11.6666666666667\n+mz_1355.41845703125\t15.3333333333333\t8.66666666666667\t12.3333333333333\n+mz_1355.46240234375\t18.3333333333333\t10.3333333333333\t12\n+mz_1355.50634765625\t20.3333333333333\t9.33333333333333\t13.6666666666667\n+mz_1355.55029296875\t19\t12\t15\n+mz_1355.59436035156\t17\t10\t14.3333333333333\n+mz_1355.63830566406\t15\t9.66666666666667\t12.6666666666667\n+mz_1355.68225097656\t14.6666666666667\t9\t11\n+mz_1355.72619628906\t13.3333333333333\t8\t13\n+mz_1355.77014160156\t13\t9\t9.66666666666667\n+mz_1355.81408691406\t12.3333333333333\t9\t9.66666666666667\n+mz_1355.85803222656\t12\t9\t9\n+mz_1355.90209960938\t11\t9\t8.66666666666667\n+mz_1355.94604492188\t11.3333333333333\t9\t7.33333333333333\n+mz_1355.98999023438\t9.66666666666667\t8\t8.66666666666667\n+mz_1356.03393554688\t10\t9\t7.33333333333333\n+mz_1356.07788085938\t10.3333333333333\t7.66666666666667\t9\n'

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/pca_imzml.pdf

Binary file test-data/pca_imzml.pdf has changed

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/picked.ibd

Binary file test-data/picked.ibd has changed

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/picked.imzml
--- a/test-data/picked.imzml Wed Mar 25 05:53:20 2020 -0400
+++ b/test-data/picked.imzml Thu Apr 23 08:05:19 2020 -0400

@@ -8,8 +8,8 @@
  <fileDescription>
   <fileContent>
    <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum"/>
-   <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="{3d75db19-25c6-4579-a1bc-fb0ee0bae869}"/>
-   <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="3fbb731b958a3ec73031a5894c29e3ef16586f39"/>
+   <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="{cb7c9edc-eee3-4159-a8a1-efdf5fc56a13}"/>
+   <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="f3e61f4699108e65bb678cfbbd6208be562f11c9"/>
    <cvParam cvRef="IMS" accession="IMS:1000031" name="processed"/>
    <userParam name="MALDIquantForeign" value="MALDIquant object(s) exported to mzML"/>
   </fileContent>

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/picked.imzml.txt
--- a/test-data/picked.imzml.txt Wed Mar 25 05:53:20 2020 -0400
+++ b/test-data/picked.imzml.txt Thu Apr 23 08:05:19 2020 -0400

@@ -1,4 +1,4 @@
imzML file:
total 192
--rw-r--r-- 1 meli meli 157984 Dez 11 00:03 ibd
--rw-r--r-- 1 meli meli 35012 Dez 11 00:03 imzml
+-rw-r--r-- 1 meli meli 157984 Apr 21 12:42 ibd
+-rw-r--r-- 1 meli meli 35012 Apr 21 12:42 imzml

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/picked_QC.pdf

Binary file test-data/picked_QC.pdf has changed

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/pixel_out3.tabular
--- a/test-data/pixel_out3.tabular Wed Mar 25 05:53:20 2020 -0400
+++ b/test-data/pixel_out3.tabular Thu Apr 23 08:05:19 2020 -0400

@@ -1,4 +1,4 @@
-spectra_names x_values y_values pixel_order peaks_per_spectrum median_intensity spectrum_TIC maximum_intensity most_abundant_mz m/z count
+spectra_names x_values y_values pixel_order peaks_per_spectrum median_intensity spectrum_TIC maximum_intensity most_abundant_mz mz_count
xy_1_1 1 1 1 241 0 22.92 2.48 329.083343505859 0
xy_2_1 2 1 2 332 0 29.26 2.02 328.916687011719 0
xy_3_1 3 1 3 415 0 24.43 1.43 328.916687011719 0

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/pixel_out4.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/pixel_out4.tabular Thu Apr 23 08:05:19 2020 -0400

@@ -0,0 +1,10 @@
+spectra_names x_values y_values pixel_order peaks_per_spectrum median_intensity spectrum_TIC maximum_intensity most_abundant_mz mz_count
+xy_1_1 1 1 1 1662 0 121.85 3.05 152.928453433486 7
+xy_2_1 2 1 2 2512 0 182.32 4.76 153.081458377151 8
+xy_3_1 3 1 3 2523 0 161.81 3.48 152.989637050972 17
+xy_1_2 1 2 4 2508 0 200.96 4.6 153.081458377151 16
+xy_2_2 2 2 5 2273 0 135.31 2.38 328.905406095478 10
+xy_3_2 3 2 6 1908 0 108.4 1.97 171.257828125883 9
+xy_1_3 1 3 7 2160 0 127.85 2.27 153.173334812658 8
+xy_2_3 2 3 8 2523 0 168.27 3.83 152.989637050972 15
+xy_3_3 3 3 9 2788 0 243.54 9.24 153.081458377151 8

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/pixels_test6.tabular
--- a/test-data/pixels_test6.tabular Wed Mar 25 05:53:20 2020 -0400
+++ b/test-data/pixels_test6.tabular Thu Apr 23 08:05:19 2020 -0400

@@ -2,24 +2,24 @@
xy_1_1 1 1 A
xy_2_1 2 1 A
xy_3_1 3 1 B
-xy_4_1 4 1 A
-xy_1_2 1 2 A
-xy_2_2 2 2 A
+xy_4_1 4 1 C
+xy_1_2 1 2 C
+xy_2_2 2 2 C
xy_3_2 3 2 A
xy_4_2 4 2 A
xy_1_3 1 3 A
xy_2_3 2 3 B
-xy_3_3 3 3 A
+xy_3_3 3 3 C
xy_4_3 4 3 A
-xy_10_1 10 1 A
-xy_11_1 11 1 A
-xy_12_1 12 1 A
+xy_10_1 10 1 C
+xy_11_1 11 1 C
+xy_12_1 12 1 C
xy_13_1 13 1 B
-xy_10_2 10 2 B
+xy_10_2 10 2 C
xy_11_2 11 2 B
-xy_12_2 12 2 A
-xy_13_2 13 2 B
-xy_10_3 10 3 A
-xy_11_3 11 3 A
+xy_12_2 12 2 C
+xy_13_2 13 2 C
+xy_10_3 10 3 C
+xy_11_3 11 3 C
xy_12_3 12 3 B
-xy_13_3 13 3 A
+xy_13_3 13 3 C

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/preprocessing_results3.ibd

Binary file test-data/preprocessing_results3.ibd has changed

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/preprocessing_results3.imzml
--- a/test-data/preprocessing_results3.imzml Wed Mar 25 05:53:20 2020 -0400
+++ b/test-data/preprocessing_results3.imzml Thu Apr 23 08:05:19 2020 -0400

b'@@ -9,9 +9,9 @@\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:1000127" name="centroid spectrum" value="" />\n-\t\t\t<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="f367e393-ca54-4bcc-bc17-10f87a3e41d0" />\n-\t\t\t<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="b9439af71c5fb6703e3fe571d12a1f9b6f90d82c" />\n-\t\t\t<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />\n+\t\t\t<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="df9dd256-6485-4954-8338-ddb0c760d4dc" />\n+\t\t\t<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="ea9ad44f2615ef4d24b92d3ceb38dfa8ec47a978" />\n+\t\t\t<cvParam cvRef="IMS" accession="IMS:1000031" name="processed" value="" />\n \t\t</fileContent>\n \t</fileDescription>\n \t<referenceableParamGroupList count="4">\n@@ -86,15 +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="3" />\n-\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="12" />\n+\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="16" />\n+\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="64" />\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="28" />\n-\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="3" />\n-\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="12" />\n+\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="80" />\n+\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="16" />\n+\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="64" />\n \t\t\t\t\t\t<binary />\n \t\t\t\t\t</binaryDataArray>\n \t\t\t\t</binaryDataArrayList>\n@@ -114,16 +114,16 @@\n \t\t\t\t<binaryDataArrayList count="2">\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="3" />\n-\t\t\t\t\t\t<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="12" />\n+\t\t\t\t\t\t<cvParam 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diff -r 043f9c91f686 -r 64ea4507e0bd test-data/preprocessing_results3.imzml.txt
--- a/test-data/preprocessing_results3.imzml.txt Wed Mar 25 05:53:20 2020 -0400
+++ b/test-data/preprocessing_results3.imzml.txt Thu Apr 23 08:05:19 2020 -0400

@@ -1,4 +1,4 @@
imzML file:
total 24
--rw-r--r-- 1 meli meli 136 Mär 24 11:10 ibd
--rw-r--r-- 1 meli meli 18088 Mär 24 11:10 imzml
+-rw-r--r-- 1 meli meli 960 Apr 22 15:36 ibd
+-rw-r--r-- 1 meli meli 18112 Apr 22 15:36 imzml

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/preprocessing_results3.pdf

Binary file test-data/preprocessing_results3.pdf has changed

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/preprocessing_results5.ibd

Binary file test-data/preprocessing_results5.ibd has changed

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/preprocessing_results5.imzml
--- a/test-data/preprocessing_results5.imzml Wed Mar 25 05:53:20 2020 -0400
+++ b/test-data/preprocessing_results5.imzml Thu Apr 23 08:05:19 2020 -0400

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/preprocessing_results5.imzml.txt
--- a/test-data/preprocessing_results5.imzml.txt Wed Mar 25 05:53:20 2020 -0400
+++ b/test-data/preprocessing_results5.imzml.txt Thu Apr 23 08:05:19 2020 -0400

@@ -1,4 +1,4 @@
imzML file:
total 428
--rw-r--r-- 1 meli meli 415936 Mär 24 10:57 ibd
--rw-r--r-- 1 meli meli 18569 Mär 24 10:57 imzml
+-rw-r--r-- 1 meli meli 415936 Apr 19 21:07 ibd
+-rw-r--r-- 1 meli meli 18569 Apr 19 21:07 imzml

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/preprocessing_results5.pdf

Binary file test-data/preprocessing_results5.pdf has changed

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/sd_out2.tabular
--- a/test-data/sd_out2.tabular Wed Mar 25 05:53:20 2020 -0400
+++ b/test-data/sd_out2.tabular Thu Apr 23 08:05:19 2020 -0400

b'@@ -1,3673 +1,3673 @@\n mz name\tcol1\tcol2\tcol3\n-mz_1199.47\t9.8488578017961\t1.52752523165195\t1.15470053837925\n-mz_1199.51\t14.7309198626562\t4.72581562625261\t2.08166599946613\n-mz_1199.56\t27.4286954362276\t3.05505046330389\t7.50555349946513\n-mz_1199.6\t31.1929479209644\t8.50490054811538\t5.68624070307733\n-mz_1199.64\t20.0748598998847\t3.60555127546399\t1.52752523165195\n-mz_1199.68\t12.0968315410827\t3.05505046330389\t5.85946527708232\n-mz_1199.72\t8.38649708360608\t3.60555127546399\t3.21455025366432\n-mz_1199.76\t7.76745346515403\t2.3094010767585\t2.88675134594813\n-mz_1199.8\t7.76745346515403\t0.577350269189626\t3.21455025366432\n-mz_1199.85\t4.72581562625261\t1\t0\n-mz_1199.89\t3.60555127546399\t2.08166599946613\t2\n-mz_1199.93\t1.15470053837925\t2.3094010767585\t1.73205080756888\n-mz_1199.97\t1.52752523165195\t1.52752523165195\t1.15470053837925\n-mz_1200.01\t1.15470053837925\t1.52752523165195\t0.577350269189626\n-mz_1200.05\t0.577350269189626\t1.52752523165195\t1.15470053837925\n-mz_1200.09\t2.64575131106459\t1.52752523165195\t3.05505046330389\n-mz_1200.14\t3.05505046330389\t0\t0.577350269189626\n-mz_1200.18\t0.577350269189626\t3\t2.3094010767585\n-mz_1200.22\t1.52752523165195\t0.577350269189626\t1.52752523165195\n-mz_1200.26\t2.08166599946613\t0.577350269189626\t1.52752523165195\n-mz_1200.3\t1.15470053837925\t1.52752523165195\t1\n-mz_1200.34\t1.52752523165195\t1.15470053837925\t3.05505046330389\n-mz_1200.38\t1.52752523165195\t1.15470053837925\t1.73205080756888\n-mz_1200.42\t2.88675134594813\t1\t3.51188458428425\n-mz_1200.47\t2.64575131106459\t1\t2.08166599946613\n-mz_1200.51\t7.57187779440036\t1.52752523165195\t5.03322295684717\n-mz_1200.55\t15.5884572681199\t2.3094010767585\t3.78593889720018\n-mz_1200.59\t17.0391705588427\t5.19615242270663\t1.52752523165195\n-mz_1200.63\t13\t4.50924975282289\t4.58257569495584\n-mz_1200.67\t8.32666399786453\t1.52752523165195\t1.15470053837925\n-mz_1200.71\t6.35085296108588\t1.52752523165195\t3.21455025366432\n-mz_1200.76\t4.16333199893227\t1.15470053837925\t2\n-mz_1200.8\t2.64575131106459\t1.52752523165195\t1.15470053837925\n-mz_1200.84\t2.3094010767585\t0.577350269189626\t0\n-mz_1200.88\t3.21455025366432\t1.15470053837925\t1.15470053837925\n-mz_1200.92\t2.64575131106459\t2.08166599946613\t2.08166599946613\n-mz_1200.96\t1.73205080756888\t1\t2.3094010767585\n-mz_1201\t1.52752523165195\t1.73205080756888\t1.52752523165195\n-mz_1201.05\t1\t1.15470053837925\t0.577350269189626\n-mz_1201.09\t2.3094010767585\t1.52752523165195\t1.52752523165195\n-mz_1201.13\t1.73205080756888\t0.577350269189626\t2.64575131106459\n-mz_1201.17\t1\t1.52752523165195\t2.64575131106459\n-mz_1201.21\t0.577350269189626\t0.577350269189626\t2.08166599946613\n-mz_1201.25\t1.52752523165195\t0.577350269189626\t0\n-mz_1201.29\t1.52752523165195\t0.577350269189626\t1\n-mz_1201.33\t1.15470053837925\t2.64575131106459\t2.64575131106459\n-mz_1201.38\t2.08166599946613\t1.73205080756888\t1\n-mz_1201.42\t5.13160143944688\t3.78593889720018\t3.05505046330389\n-mz_1201.46\t2.3094010767585\t1.73205080756888\t1.15470053837925\n-mz_1201.5\t6.65832811847939\t0.577350269189626\t2.64575131106459\n-mz_1201.54\t7\t2.51661147842358\t2.64575131106459\n-mz_1201.58\t5.5075705472861\t1.52752523165195\t2\n-mz_1201.62\t3.78593889720018\t1.52752523165195\t2.64575131106459\n-mz_1201.67\t2.64575131106459\t1.52752523165195\t0.577350269189626\n-mz_1201.71\t2.64575131106459\t1\t1.52752523165195\n-mz_1201.75\t3.78593889720018\t1.73205080756888\t1.15470053837925\n-mz_1201.79\t3.21455025366432\t2\t1\n-mz_1201.83\t2.64575131106459\t0\t2.51661147842358\n-mz_1201.87\t1.52752523165195\t0\t1\n-mz_1201.91\t1.52752523165195\t1.15470053837925\t0.577350269189626\n-mz_1201.96\t1\t1.15470053837925\t1.15470053837925\n-mz_1202\t2.64575131106459\t2\t0.577350269189626\n-mz_1202.04\t2.88675134594813\t1\t1\n-mz_1202.08\t2.08166599946613\t1.73205080756888\t1.52752523165195\n-mz_1202.12\t1.15470053837925\t1.52752523165195\t0.577350269189626\n-mz_1202.16\t1\t1\t2.64575131106459\n-mz_1202.2\t2.64575131106459\t1\t1.15470053837925\n-mz_1202.25\t2.08166599946613\t1.52752523165195\t1\n-mz_1202.29\t1\t1.52752523165195\t2\n-mz_1202.33\t3\t1.52752523165195\t1.73205080756888\n-mz_1202.37\t3.78593889720018\t0.577350269189626\t3.60555127546399\n-mz_1202.41\t2.5166114'..b'.577350269189626\t0.577350269189626\t1.52752523165195\n+mz_1353.22143554688\t1.52752523165195\t0.577350269189626\t1\n+mz_1353.26538085938\t1.52752523165195\t0.577350269189626\t2.88675134594813\n+mz_1353.30932617188\t0.577350269189626\t1.52752523165195\t0\n+mz_1353.35327148438\t3\t2\t1.15470053837925\n+mz_1353.39709472656\t0.577350269189626\t1.15470053837925\t3.60555127546399\n+mz_1353.44104003906\t2\t2.08166599946613\t1\n+mz_1353.48498535156\t1\t1.15470053837925\t1.52752523165195\n+mz_1353.52893066406\t2.3094010767585\t4.04145188432738\t3.51188458428425\n+mz_1353.57287597656\t3\t1.15470053837925\t2.08166599946613\n+mz_1353.61682128906\t1.15470053837925\t3.05505046330389\t2.08166599946613\n+mz_1353.66076660156\t4.16333199893227\t0.577350269189626\t2.64575131106459\n+mz_1353.70458984375\t2.3094010767585\t2.3094010767585\t3.21455025366432\n+mz_1353.74853515625\t1.15470053837925\t1.15470053837925\t1.15470053837925\n+mz_1353.79248046875\t1\t1.15470053837925\t2.08166599946613\n+mz_1353.83642578125\t3.46410161513775\t0.577350269189626\t1\n+mz_1353.88037109375\t1\t2.08166599946613\t1.15470053837925\n+mz_1353.92431640625\t0.577350269189626\t1.15470053837925\t2\n+mz_1353.96826171875\t1\t1.52752523165195\t0.577350269189626\n+mz_1354.01220703125\t0.577350269189626\t0.577350269189626\t2.08166599946613\n+mz_1354.05615234375\t1\t2.08166599946613\t0.577350269189626\n+mz_1354.10009765625\t1\t0.577350269189626\t1.52752523165195\n+mz_1354.14404296875\t0.577350269189626\t1.52752523165195\t0.577350269189626\n+mz_1354.18786621094\t1\t0.577350269189626\t2\n+mz_1354.23181152344\t3.78593889720018\t1\t1.15470053837925\n+mz_1354.27575683594\t0.577350269189626\t1.52752523165195\t0.577350269189626\n+mz_1354.31970214844\t1.52752523165195\t0.577350269189626\t0.577350269189626\n+mz_1354.36364746094\t1\t0.577350269189626\t1.73205080756888\n+mz_1354.40759277344\t2.88675134594813\t1\t2.08166599946613\n+mz_1354.45153808594\t3.21455025366432\t3\t2.3094010767585\n+mz_1354.49548339844\t1\t2.3094010767585\t1\n+mz_1354.53942871094\t3.60555127546399\t2\t3.21455025366432\n+mz_1354.58337402344\t1.73205080756888\t2.08166599946613\t0.577350269189626\n+mz_1354.62731933594\t1.52752523165195\t1.52752523165195\t1\n+mz_1354.67126464844\t2\t2.64575131106459\t1\n+mz_1354.71520996094\t1.15470053837925\t0.577350269189626\t1.15470053837925\n+mz_1354.75915527344\t1.73205080756888\t3.46410161513775\t1\n+mz_1354.80310058594\t1.15470053837925\t1.52752523165195\t0.577350269189626\n+mz_1354.84704589844\t1.15470053837925\t0.577350269189626\t1\n+mz_1354.89099121094\t1.73205080756888\t0.577350269189626\t1\n+mz_1354.93493652344\t2.08166599946613\t0.577350269189626\t0.577350269189626\n+mz_1354.97888183594\t1.52752523165195\t1\t2\n+mz_1355.02282714844\t1.15470053837925\t1\t0.577350269189626\n+mz_1355.06677246094\t0.577350269189626\t2.08166599946613\t0.577350269189626\n+mz_1355.11083984375\t1.15470053837925\t2\t1\n+mz_1355.15478515625\t0.577350269189626\t0\t0.577350269189626\n+mz_1355.19873046875\t0\t1.73205080756888\t1.52752523165195\n+mz_1355.24267578125\t1.15470053837925\t2\t0.577350269189626\n+mz_1355.28662109375\t2\t0.577350269189626\t0.577350269189626\n+mz_1355.33056640625\t1.73205080756888\t0.577350269189626\t2.08166599946613\n+mz_1355.37451171875\t0.577350269189626\t1\t1.15470053837925\n+mz_1355.41845703125\t3.78593889720018\t2.51661147842358\t2.3094010767585\n+mz_1355.46240234375\t3.21455025366432\t3.51188458428425\t1.73205080756888\n+mz_1355.50634765625\t2.51661147842358\t1.52752523165195\t1.52752523165195\n+mz_1355.55029296875\t1\t2.64575131106459\t3.60555127546399\n+mz_1355.59436035156\t1\t1\t3.05505046330389\n+mz_1355.63830566406\t1\t2.08166599946613\t1.52752523165195\n+mz_1355.68225097656\t2.88675134594813\t1\t1\n+mz_1355.72619628906\t2.08166599946613\t0\t4.58257569495584\n+mz_1355.77014160156\t2\t0\t0.577350269189626\n+mz_1355.81408691406\t0.577350269189626\t1\t0.577350269189626\n+mz_1355.85803222656\t1\t1.73205080756888\t1\n+mz_1355.90209960938\t1\t1.73205080756888\t1.15470053837925\n+mz_1355.94604492188\t2.51661147842358\t1\t0.577350269189626\n+mz_1355.98999023438\t1.15470053837925\t1.73205080756888\t1.15470053837925\n+mz_1356.03393554688\t1.73205080756888\t0\t1.52752523165195\n+mz_1356.07788085938\t1.52752523165195\t2.08166599946613\t1\n'

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/spectra_1_pixel.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/spectra_1_pixel.tabular Thu Apr 23 08:05:19 2020 -0400

@@ -0,0 +1,3 @@
+1 1
+2 2
+3 3

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/test6.pdf

Binary file test-data/test6.pdf has changed

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/test6.rdata

Binary file test-data/test6.rdata has changed

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/toplabels_proc.tabular
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/toplabels_proc.tabular Thu Apr 23 08:05:19 2020 -0400

@@ -0,0 +1,101 @@
+mz r k s classes centers tstatistics p.values adj.p.values
+1199 1 2 0 1 0 0 1 1
+1200 1 2 0 1 3.06556174490187 0 1 1
+1201 1 2 0 1 1.24045880635579 0 1 1
+1202 1 2 0 1 0.269693666034275 0 1 1
+1203 1 2 0 1 0 0 1 1
+1204 1 2 0 1 0 0 1 1
+1205 1 2 0 1 0 0 1 1
+1206 1 2 0 1 0 0 1 1
+1207 1 2 0 1 0 0 1 1
+1208 1 2 0 1 0 0 1 1
+1209 1 2 0 1 1.43794178962708 0 1 1
+1210 1 2 0 1 0.82622406217787 0 1 1
+1211 1 2 0 1 0.249723381466336 0 1 1
+1212 1 2 0 1 0 0 1 1
+1213 1 2 0 1 0 0 1 1
+1214 1 2 0 1 0.247201071845161 0 1 1
+1215 1 2 0 1 0.517291307449341 0 1 1
+1216 1 2 0 1 0 0 1 1
+1217 1 2 0 1 0 0 1 1
+1218 1 2 0 1 0 0 1 1
+1219 1 2 0 1 0 0 1 1
+1220 1 2 0 1 0.278993447621663 0 1 1
+1221 1 2 0 1 0 0 1 1
+1222 1 2 0 1 0.241794321272108 0 1 1
+1223 1 2 0 1 1.01245986090766 0 1 1
+1224 1 2 0 1 0.803900904125638 0 1 1
+1225 1 2 0 1 0.456217077043321 0 1 1
+1226 1 2 0 1 0 0 1 1
+1227 1 2 0 1 0 0 1 1
+1228 1 2 0 1 0 0 1 1
+1229 1 2 0 1 0 0 1 1
+1230 1 2 0 1 0 0 1 1
+1231 1 2 0 1 0 0 1 1
+1232 1 2 0 1 0 0 1 1
+1233 1 2 0 1 0 0 1 1
+1234 1 2 0 1 0 0 1 1
+1235 1 2 0 1 0 0 1 1
+1236 1 2 0 1 0 0 1 1
+1237 1 2 0 1 0 0 1 1
+1238 1 2 0 1 0 0 1 1
+1239 1 2 0 1 0 0 1 1
+1240 1 2 0 1 0.517177846696642 0 1 1
+1241 1 2 0 1 0 0 1 1
+1242 1 2 0 1 0 0 1 1
+1243 1 2 0 1 0 0 1 1
+1244 1 2 0 1 0.220909158388774 0 1 1
+1245 1 2 0 1 0.441907816463047 0 1 1
+1246 1 2 0 1 0 0 1 1
+1247 1 2 0 1 0 0 1 1
+1248 1 2 0 1 0 0 1 1
+1249 1 2 0 1 0 0 1 1
+1250 1 2 0 1 0 0 1 1
+1251 1 2 0 1 0 0 1 1
+1252 1 2 0 1 0 0 1 1
+1253 1 2 0 1 0 0 1 1
+1254 1 2 0 1 0 0 1 1
+1255 1 2 0 1 0 0 1 1
+1256 1 2 0 1 0 0 1 1
+1257 1 2 0 1 0 0 1 1
+1258 1 2 0 1 0 0 1 1
+1259 1 2 0 1 0 0 1 1
+1260 1 2 0 1 0 0 1 1
+1261 1 2 0 1 0.32789675394694 0 1 1
+1262 1 2 0 1 0.268932872348362 0 1 1
+1263 1 2 0 1 0 0 1 1
+1264 1 2 0 1 2.64317909876506 0 1 1
+1265 1 2 0 1 1.4933132065667 0 1 1
+1266 1 2 0 1 0 0 1 1
+1267 1 2 0 1 0.584092458089193 0 1 1
+1268 1 2 0 1 2.51373351944817 0 1 1
+1269 1 2 0 1 1.80340676837497 0 1 1
+1270 1 2 0 1 0 0 1 1
+1271 1 2 0 1 0 0 1 1
+1272 1 2 0 1 0 0 1 1
+1273 1 2 0 1 0 0 1 1
+1274 1 2 0 1 0 0 1 1
+1275 1 2 0 1 0 0 1 1
+1276 1 2 0 1 0 0 1 1
+1277 1 2 0 1 0 0 1 1
+1278 1 2 0 1 0 0 1 1
+1279 1 2 0 1 0 0 1 1
+1280 1 2 0 1 0 0 1 1
+1281 1 2 0 1 0.250744581222534 0 1 1
+1282 1 2 0 1 0.760214355256822 0 1 1
+1283 1 2 0 1 0 0 1 1
+1284 1 2 0 1 0 0 1 1
+1285 1 2 0 1 0 0 1 1
+1286 1 2 0 1 0 0 1 1
+1287 1 2 0 1 0.238297859827677 0 1 1
+1288 1 2 0 1 0 0 1 1
+1289 1 2 0 1 1.15708703464932 0 1 1
+1290 1 2 0 1 1.00530293252733 0 1 1
+1291 1 2 0 1 0.249645392100016 0 1 1
+1292 1 2 0 1 0 0 1 1
+1293 1 2 0 1 0 0 1 1
+1294 1 2 0 1 0 0 1 1
+1295 1 2 0 1 0 0 1 1
+1296 1 2 0 1 0.231536282433404 0 1 1
+1297 1 2 0 1 2.14849718411764 0 1 1
+1298 1 2 0 1 0.742050197389391 0 1 1

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/toplabels_skm.tabular
--- a/test-data/toplabels_skm.tabular Wed Mar 25 05:53:20 2020 -0400
+++ b/test-data/toplabels_skm.tabular Thu Apr 23 08:05:19 2020 -0400

@@ -1,21 +1,21 @@
mz r k cluster centers withinss betweenss
-1199.55615234375 3 3 1 81 154 3661.33333333333
-1199.55615234375 3 3 2 12.3333333333333 18.6666666666667 3661.33333333333
-1199.55615234375 3 3 3 37 0 3661.33333333333
-1199.59753417969 3 3 1 84 137.2 3658.13333333333
-1199.59753417969 3 3 2 14.3333333333333 144.666666666667 3658.13333333333
-1199.59753417969 3 3 3 34.6 0 3658.13333333333
-1199.55615234375 1 3 1 49.3333333333333 1504.66666666667 2198
-1199.55615234375 1 3 2 12.3333333333333 112.666666666667 2198
-1199.55615234375 1 3 3 39.3333333333333 18.6666666666667 2198
-1199.55615234375 2 3 1 49.3333333333333 1504.66666666667 2198
-1199.55615234375 2 3 2 12.3333333333333 112.666666666667 2198
-1199.55615234375 2 3 3 39.3333333333333 18.6666666666667 2198
-1199.63891601562 3 3 1 62 45.2 2049.02222222222
-1199.63891601562 3 3 2 11 26 2049.02222222222
-1199.63891601562 3 3 3 30.4 0 2049.02222222222
-1199.55615234375 2 2 1 44.3333333333333 1767.33333333333 2048
-1199.55615234375 2 2 2 12.3333333333333 18.6666666666667 2048
-1199.55615234375 3 2 1 44.3333333333333 1767.33333333333 2048
-1199.55615234375 3 2 2 12.3333333333333 18.6666666666667 2048
-1199.59753417969 1 3 1 48 1946 1784.66666666667
+329.083343505859 1 3 1 0.708310013016065 0 3.15454318073589
+329.083343505859 1 3 2 2.06111800670624 0.348399350284836 3.15454318073589
+329.083343505859 1 3 3 1.72517621517181 0.549843039511264 3.15454318073589
+329.083343505859 2 3 1 0.708310013016065 0 3.15454318073589
+329.083343505859 2 3 2 2.06111800670624 0.348399350284836 3.15454318073589
+329.083343505859 2 3 3 1.72517621517181 0.549843039511264 3.15454318073589
+329.083343505859 3 3 1 0.708310013016065 0 3.15454318073589
+329.083343505859 3 3 2 2.06111800670624 0.348399350284836 3.15454318073589
+329.083343505859 3 3 3 1.72517621517181 0.549843039511264 3.15454318073589
+329 1 3 1 0.982837170362473 0 3.09113153043007
+329 1 3 2 2.40426647663116 0.0706077629095319 3.09113153043007
+329 1 3 3 1.07743680477142 0.879613918408614 3.09113153043007
+329 2 3 1 0.982837170362473 0 3.09113153043007
+329 2 3 2 2.40426647663116 0.0706077629095319 3.09113153043007
+329 2 3 3 1.07743680477142 0.879613918408614 3.09113153043007
+329 3 3 1 0.982837170362473 0 3.09113153043007
+329 3 3 2 2.40426647663116 0.0706077629095319 3.09113153043007
+329 3 3 3 1.07743680477142 0.879613918408614 3.09113153043007
+329 1 2 1 0.996351403849466 0.887284567691734 3.08346088114695
+329 1 2 2 2.40426647663116 0.0706077629095319 3.08346088114695

diff -r 043f9c91f686 -r 64ea4507e0bd test-data/toplabels_ssc.tabular
--- a/test-data/toplabels_ssc.tabular Wed Mar 25 05:53:20 2020 -0400
+++ b/test-data/toplabels_ssc.tabular Thu Apr 23 08:05:19 2020 -0400

@@ -1,51 +1,51 @@
mz r k s classes centers tstatistics p.values adj.p.values
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-200.25 2 3 2 1 10.4880169699887 0.449474897701911 NA NA
-200.333343505859 1 3 2 1 10.2892503590812 0.449474610932727 NA NA
-200.333343505859 2 3 2 1 10.2892503590812 0.449474610932727 NA NA
-259.833343505859 1 3 2 1 9.55638913925806 0.449473448172064 NA NA
-259.833343505859 2 3 2 1 9.55638913925806 0.449473448172064 NA NA
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-200.16667175293 1 3 2 1 6.16326174971333 0.449464481313509 NA NA
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-225 1 3 2 1 5.71436916011582 0.449462496977867 NA NA
-225 2 3 2 1 5.71436916011582 0.449462496977867 NA NA
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-364.416687011719 1 3 2 1 4.30740701190317 0.449453597945591 NA NA
-364.416687011719 2 3 2 1 4.30740701190317 0.449453597945591 NA NA
-370 1 3 2 1 4.15967192336677 0.449452314295502 NA NA
-370 2 3 2 1 4.15967192336677 0.449452314295502 NA NA
-249.333343505859 1 3 2 1 4.06900916364662 0.449451480388054 NA NA
-249.333343505859 2 3 2 1 4.06900916364662 0.449451480388054 NA NA
-260 1 3 2 1 4.06636831188445 0.449451455520709 NA NA
-260 2 3 2 1 4.06636831188445 0.449451455520709 NA NA
-361 1 3 2 1 3.70261707034987 0.449447694373555 NA NA
-361 2 3 2 1 3.70261707034987 0.449447694373555 NA NA
-250.583343505859 1 3 2 1 3.44558838817237 0.449444557922452 NA NA
-250.583343505859 2 3 2 1 3.44558838817237 0.449444557922452 NA NA
-360.833343505859 1 3 2 1 3.35278414565422 0.449443307303055 NA NA
-360.833343505859 2 3 2 1 3.35278414565422 0.449443307303055 NA NA
-370.166687011719 1 3 2 1 2.82853938684749 0.449434701602457 NA NA
-370.166687011719 2 3 2 1 2.82853938684749 0.449434701602457 NA NA
-367.666687011719 1 3 2 1 2.5012261861986 0.449427499520948 NA NA
-367.666687011719 2 3 2 1 2.5012261861986 0.449427499520948 NA NA
-225.083343505859 1 3 2 1 2.45608703725853 0.449426355692286 NA NA
-225.083343505859 2 3 2 1 2.45608703725853 0.449426355692286 NA NA
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