changeset 7:161fa352fccb draft

"planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/cardinal commit f986c51abe33c7f622d429a3c4a79ee24b33c1f3"
author galaxyp
date Thu, 23 Apr 2020 11:53:59 +0000
parents e74f4b0bca6e
children 298ead62376b
files classification.xml macros.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_processed.pdf test-data/Heatmaps_rdata.pdf test-data/Plot_analyze75.pdf test-data/Plot_analyze75_allpixels.pdf test-data/Plot_empty_spectra.pdf test-data/Plot_imzml.pdf test-data/Plot_picked.pdf test-data/Plot_processed.pdf test-data/Plot_rdata.pdf test-data/QC_analyze75.pdf test-data/QC_empty_spectra.pdf test-data/QC_imzml.pdf test-data/QC_rdata.pdf test-data/analyze75.svg test-data/centroids_proc.pdf test-data/centroids_rdata.pdf test-data/classes_proc.tabular 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_out4.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/pixel_out4.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/spectra_1_pixel.tabular test-data/test6.pdf test-data/test6.rdata test-data/toplabels_proc.tabular test-data/toplabels_skm.tabular test-data/toplabels_ssc.tabular
diffstat 71 files changed, 24180 insertions(+), 13523 deletions(-) [+]
line wrap: on
line diff
--- a/classification.xml	Wed Mar 25 09:23:34 2020 +0000
+++ b/classification.xml	Thu Apr 23 11:53:59 2020 +0000
@@ -1,12 +1,11 @@
-<tool id="cardinal_classification" name="MSI classification" version="@VERSION@.3">
+<tool id="cardinal_classification" name="MSI classification" version="@VERSION@.0">
     <description>spatial classification of mass spectrometry imaging data</description>
     <macros>
         <import>macros.xml</import>
     </macros>
     <expand macro="requirements">
-        <requirement type="package" version="3.0">r-ggplot2</requirement>
         <requirement type="package" version="2.3">r-gridextra</requirement>
-        <requirement type="package" version="0.20_35">r-lattice</requirement>
+        <requirement type="package" version="3.2.1">r-ggplot2</requirement>
     </expand>
     <command detect_errors="exit_code">
     <![CDATA[
@@ -25,10 +24,12 @@
 
 library(Cardinal)
 library(gridExtra)
-library(lattice)
 library(ggplot2)
 
-@READING_MSIDATA_INRAM@
+
+@READING_MSIDATA@
+
+   msidata = as(msidata, "MSImageSet") ##coercion to MSImageSet
 
 
 ## remove duplicated coordinates
@@ -245,7 +246,7 @@
                 ### image of the best m/z
                 minimumy = min(coord(msidata)[,2])
                 maximumy = max(coord(msidata)[,2])
-                print(image(msidata, mz = topLabels(msidata.pls)[1,1], normalize.image = "linear", contrast.enhance = "histogram",ylim= c(maximumy+0.2*maximumy,minimumy-0.2*minimumy), smooth.image="gaussian", main="best m/z heatmap"))
+                print(image(msidata, mz = topFeatures(msidata.pls)[1,1], normalize.image = "linear", contrast.enhance = "histogram",ylim= c(maximumy+0.2*maximumy,minimumy-0.2*minimumy), smooth.image="gaussian", main="best m/z heatmap"))
 
                 ### m/z and pixel information output
                 pls_classes = data.frame(msidata.pls\$classes[[1]])
@@ -262,7 +263,7 @@
                 gc()
                 pls_classes2 = data.frame(pixel_names, x_coordinates, y_coordinates, pls_classes)
                 colnames(pls_classes2) = c("pixel names", "x", "y","predicted condition")
-                pls_toplabels = topLabels(msidata.pls, n=Inf)
+                pls_toplabels = topFeatures(msidata.pls, n=Inf)
                 pls_toplabels[,4:6] <-round(pls_toplabels[,4:6],6)
                 write.table(pls_toplabels, file="$mzfeatures", quote = FALSE, row.names = FALSE, col.names=TRUE, sep = "\t")
                 write.table(pls_classes2, file="$pixeloutput", quote = FALSE, row.names = FALSE, col.names=TRUE, sep = "\t")
@@ -411,7 +412,7 @@
                 ### image of the best m/z
                 minimumy = min(coord(msidata)[,2])
                 maximumy = max(coord(msidata)[,2])
-                print(image(msidata, mz = topLabels(msidata.opls)[1,1], normalize.image = "linear", contrast.enhance = "histogram",smooth.image="gaussian", ylim= c(maximumy+0.2*maximumy,minimumy-0.2*minimumy), main="best m/z heatmap"))
+                print(image(msidata, mz = topFeatures(msidata.opls)[1,1], normalize.image = "linear", contrast.enhance = "histogram",smooth.image="gaussian", ylim= c(maximumy+0.2*maximumy,minimumy-0.2*minimumy), main="best m/z heatmap"))
 
                 opls_classes = data.frame(msidata.opls\$classes[[1]])
                 ## pixel names and coordinates
@@ -429,7 +430,7 @@
                 rm(msidata)
                 gc()
 
-                opls_toplabels = topLabels(msidata.opls, n=Inf)
+                opls_toplabels = topFeatures(msidata.opls, n=Inf)
                 opls_toplabels[,4:6] <-round(opls_toplabels[,4:6],6)
                 write.table(opls_toplabels, file="$mzfeatures", quote = FALSE, row.names = FALSE, col.names=TRUE, sep = "\t")
                 write.table(opls_classes2, file="$pixeloutput", quote = FALSE, row.names = FALSE, col.names=TRUE, sep = "\t")
@@ -577,7 +578,7 @@
                 ### image of the best m/z
                 minimumy = min(coord(msidata)[,2])
                 maximumy = max(coord(msidata)[,2])
-                print(image(msidata, mz = topLabels(msidata.ssc)[1,1], normalize.image = "linear", contrast.enhance = "histogram",smooth.image="gaussian", ylim= c(maximumy+0.2*maximumy,minimumy-0.2*minimumy), main="best m/z heatmap"))
+                print(image(msidata, mz = topFeatures(msidata.ssc)[1,1], normalize.image = "linear", contrast.enhance = "histogram",smooth.image="gaussian", ylim= c(maximumy+0.2*maximumy,minimumy-0.2*minimumy), main="best m/z heatmap"))
 
                 ## m/z and pixel information output
                 ssc_classes = data.frame(msidata.ssc\$classes[[1]])
@@ -597,7 +598,7 @@
 
                 ssc_classes2 = data.frame(pixel_names, x_coordinates, y_coordinates, ssc_classes)
                 colnames(ssc_classes2) = c("pixel names", "x", "y","predicted condition")
-                ssc_toplabels = topLabels(msidata.ssc, n=Inf)
+                ssc_toplabels = topFeatures(msidata.ssc, n=Inf)
                 ssc_toplabels[,6:9] <-round(ssc_toplabels[,6:9],6)
                 write.table(ssc_toplabels, file="$mzfeatures", quote = FALSE, row.names = FALSE, col.names=TRUE, sep = "\t")
                 write.table(ssc_classes2, file="$pixeloutput", quote = FALSE, row.names = FALSE, col.names=TRUE, sep = "\t")
@@ -664,7 +665,7 @@
         y_coordinates = matrix(unlist(strsplit(pixel_names, "_")), ncol=3, byrow=TRUE)[,3]
         predicted_classes2 = data.frame(pixel_names, x_coordinates, y_coordinates, predicted_classes)
         colnames(predicted_classes2) = c("pixel names", "x", "y","predicted condition")
-        predicted_toplabels = topLabels(prediction, n=Inf)
+        predicted_toplabels = topFeatures(prediction, n=Inf)
         if (colnames(predicted_toplabels)[4] == "coefficients"){
             predicted_toplabels[,4:6] <-round(predicted_toplabels[,4:6],5)
 
@@ -1000,7 +1001,7 @@
             <output name="mzfeatures" file="features_test6.tabular"/>
             <output name="pixeloutput" file="pixels_test6.tabular"/>
             <output name="classification_images" file="test6.pdf" compare="sim_size"/>
-            <output name="classification_rdata" file="test6.rdata" compare="sim_size" />
+            <output name="classification_rdata" file="test6.rdata" compare="sim_size" delta="15000"/>
         </test>
 
         <test expect_num_outputs="4">
@@ -1090,3 +1091,4 @@
     </help>
     <expand macro="citations"/>
 </tool>
+
--- a/macros.xml	Wed Mar 25 09:23:34 2020 +0000
+++ b/macros.xml	Thu Apr 23 11:53:59 2020 +0000
@@ -1,10 +1,10 @@
 <macros>
-    <token name="@VERSION@">1.12.1</token>
+    <token name="@VERSION@">2.4.0</token>
 
     <xml name="requirements">
         <requirements>
             <requirement type="package" version="@VERSION@">bioconductor-cardinal</requirement>
-            <requirement type="package" version="3.5.1">r-base</requirement>
+            <requirement type="package" version="3.6.1">r-base</requirement>
             <yield/>
         </requirements>
     </xml>
@@ -32,15 +32,10 @@
     <token name="@READING_MSIDATA@"><![CDATA[
         ## importing MSI data files
 
-        ## function to read RData files independent of filename
-        loadRData <- function(fileName){
-        load(fileName)
-        get(ls()[ls() != "fileName"])
-        }
-
         #if $infile.ext == 'imzml'
             #if str($processed_cond.processed_file) == "processed":
-                msidata <- readImzML('infile', mass.accuracy=$processed_cond.accuracy, units.accuracy = "$processed_cond.units", attach.only=TRUE)
+                msidata <- readImzML('infile', resolution=$processed_cond.accuracy, attach.only=TRUE, units = "$processed_cond.units")
+                msidata = collect(msidata, as.matrix=TRUE) ##coercion to continuous
                 centroided(msidata) = $centroids
             #else
                 msidata <- readImzML('infile', attach.only=TRUE)
@@ -50,6 +45,11 @@
             msidata = readAnalyze('infile', attach.only=TRUE)
             centroided(msidata) = $centroids
         #else
+            ## function to read RData files independent of filename
+            loadRData <- function(fileName){
+            load(fileName)
+            get(ls()[ls() != "fileName"])
+            }
             msidata = loadRData('infile.RData')
         #end if
 
@@ -86,34 +86,34 @@
         property_df = data.frame(properties, values)
     ]]></token>
 
-    <token name="@READING_MSIDATA_INRAM@"><![CDATA[
+    <token name="@READING_MSIDATA_FULLY_COMPATIBLE@"><![CDATA[
         ## importing MSI data files
 
-        ## function to read RData files independent of filename
-        loadRData <- function(fileName){
-        load(fileName)
-        get(ls()[ls() != "fileName"])
-        }
-
         #if $infile.ext == 'imzml'
             #if str($processed_cond.processed_file) == "processed":
-                msidata <- readImzML('infile', mass.accuracy=$processed_cond.accuracy, units.accuracy = "$processed_cond.units")
+                msidata <- readImzML('infile', resolution=$processed_cond.accuracy, units = "$processed_cond.units", attach.only=TRUE)
                 centroided(msidata) = $centroids
-                iData(msidata) = iData(msidata)[]
             #else
-                msidata <- readImzML('infile')
+                msidata <- readImzML('infile', attach.only=TRUE)
                 centroided(msidata) = $centroids
             #end if
         #elif $infile.ext == 'analyze75'
-            msidata = readAnalyze('infile')
+            msidata = readAnalyze('infile', attach.only=TRUE)
             centroided(msidata) = $centroids
         #else
+            ## function to read RData files independent of filename
+            loadRData <- function(fileName){
+            load(fileName)
+            get(ls()[ls() != "fileName"])
+            }
             msidata = loadRData('infile.RData')
+            msidata = as(msidata, "MSImagingExperiment")
+            run(msidata) = "infile"
         #end if
 
     ]]></token>
 
-    <token name="@DATA_PROPERTIES_INRAM@"><![CDATA[
+    <token name="@DATA_PROPERTIES_INRAM@"><![CDATA[ 
 ########################### QC numbers ########################
 ## including intensity calculations which need data in RAM
         ## Number of features (mz)
@@ -130,17 +130,16 @@
         minimumy = min(coord(msidata)[,2])
         maximumy = max(coord(msidata)[,2])
         ## Range of intensities
-        minint = round(min(spectra(msidata), na.rm=TRUE), digits=2)
-        maxint = round(max(spectra(msidata), na.rm=TRUE), digits=2)
+        minint = round(min(as.matrix(spectra(msidata)), na.rm=TRUE), digits=2)
+        maxint = round(max(as.matrix(spectra(msidata)), na.rm=TRUE), digits=2)
         ## Number of intensities > 0, for if conditions
-        npeaks= sum(spectra(msidata)>0, na.rm=TRUE)
+        npeaks= sum(as.matrix(spectra(msidata))>0, na.rm=TRUE)
         ## Number of NA in spectra matrix
         NAcount = sum(is.na(spectra(msidata)))
         ## Number of NA in spectra matrix
-        infcount = sum(is.infinite(spectra(msidata)))
+        infcount = sum(is.infinite(as.matrix(spectra(msidata))))
         ## Number of duplicated coordinates
         dupl_coord = sum(duplicated(coord(msidata)))
-
         properties = c("Number of m/z features",
                        "Range of m/z values",
                        "Number of pixels", 
@@ -298,6 +297,7 @@
     <xml name="citations">
         <citations>
             <citation type="doi">10.1093/bioinformatics/btv146</citation>
+            <citation type="doi">10.1093/gigascience/giz143</citation>
         </citations>
     </xml>
     <xml name="infile_analyze75">
--- a/test-data/112_auto_combined.imzml	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/112_auto_combined.imzml	Thu Apr 23 11:53:59 2020 +0000
@@ -9,8 +9,8 @@
 		<fileContent>
 			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
 			<cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" />
-			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="a0620366-fee2-4a2a-a643-0f0e0c9ae5a6" />
-			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="9bcd78ace1e6441dc527501b5eb3994fcf15b894" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="de720b1f-c3fa-4596-b054-284efaff29fc" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="040b9782d76e25ebe9a6b7c27fdda7e27e711674" />
 			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
 		</fileContent>
 	</fileDescription>
@@ -42,7 +42,7 @@
 		</sample>
 	</sampleList>
 	<softwareList count="1">
-		<software id="Cardinal" version="2.2.6">
+		<software id="Cardinal" version="2.4.0">
 			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
 		</software>
 	</softwareList>
@@ -78,6 +78,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
+						<userParam name="3DPositionX" value="1.000000" />
+						<userParam name="3DPositionY" value="1.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -105,6 +107,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+						<userParam name="3DPositionX" value="1.000000" />
+						<userParam name="3DPositionY" value="2.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -132,6 +136,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+						<userParam name="3DPositionX" value="1.000000" />
+						<userParam name="3DPositionY" value="3.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -159,6 +165,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="7" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
+						<userParam name="3DPositionX" value="7.000000" />
+						<userParam name="3DPositionY" value="1.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -186,6 +194,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="7" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+						<userParam name="3DPositionX" value="7.000000" />
+						<userParam name="3DPositionY" value="2.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -213,6 +223,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="7" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+						<userParam name="3DPositionX" value="7.000000" />
+						<userParam name="3DPositionY" value="3.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -240,6 +252,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="9" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
+						<userParam name="3DPositionX" value="9.000000" />
+						<userParam name="3DPositionY" value="1.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -267,6 +281,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="10" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
+						<userParam name="3DPositionX" value="10.000000" />
+						<userParam name="3DPositionY" value="1.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -294,6 +310,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="9" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+						<userParam name="3DPositionX" value="9.000000" />
+						<userParam name="3DPositionY" value="2.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -321,6 +339,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="10" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+						<userParam name="3DPositionX" value="10.000000" />
+						<userParam name="3DPositionY" value="2.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -348,6 +368,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="9" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+						<userParam name="3DPositionX" value="9.000000" />
+						<userParam name="3DPositionY" value="3.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -375,6 +397,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="10" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+						<userParam name="3DPositionX" value="10.000000" />
+						<userParam name="3DPositionY" value="3.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -402,6 +426,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="15" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
+						<userParam name="3DPositionX" value="15.000000" />
+						<userParam name="3DPositionY" value="1.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -429,6 +455,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="15" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+						<userParam name="3DPositionX" value="15.000000" />
+						<userParam name="3DPositionY" value="2.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -456,6 +484,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="15" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+						<userParam name="3DPositionX" value="15.000000" />
+						<userParam name="3DPositionY" value="3.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
--- a/test-data/112_auto_combined.imzml.txt	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/112_auto_combined.imzml.txt	Thu Apr 23 11:53:59 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 556
--rw-r--r-- 1 meli meli 537552 Dez 11 00:10 ibd
--rw-r--r-- 1 meli meli  25811 Dez 11 00:10 imzml
+-rw-r--r-- 1 meli meli 537552 Apr 21 12:46 ibd
+-rw-r--r-- 1 meli meli  27497 Apr 21 12:46 imzml
Binary file test-data/112_auto_combined_QC.pdf has changed
--- a/test-data/123_combined.imzml	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/123_combined.imzml	Thu Apr 23 11:53:59 2020 +0000
@@ -9,8 +9,8 @@
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@@ -42,7 +42,7 @@
 		</sample>
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 	<softwareList count="1">
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
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+						<userParam name="3DPositionY" value="1.000000" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+						<userParam name="3DPositionX" value="3.000000" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+						<userParam name="3DPositionX" value="4.000000" />
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@@ -267,6 +281,8 @@
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+						<userParam name="3DPositionX" value="3.000000" />
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@@ -294,6 +310,8 @@
 						<referenceableParamGroupRef ref="scan1" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+						<userParam name="3DPositionX" value="4.000000" />
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@@ -321,6 +339,8 @@
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
+						<userParam name="3DPositionX" value="9.000000" />
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@@ -348,6 +368,8 @@
 						<referenceableParamGroupRef ref="scan1" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+						<userParam name="3DPositionX" value="9.000000" />
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 						<referenceableParamGroupRef ref="scan1" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+						<userParam name="3DPositionX" value="9.000000" />
+						<userParam name="3DPositionY" value="3.000000" />
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 				<binaryDataArrayList count="2">
--- a/test-data/123_combined.imzml.txt	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/123_combined.imzml.txt	Thu Apr 23 11:53:59 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 452
--rw-r--r-- 1 meli meli 436764 Dez 11 00:02 ibd
--rw-r--r-- 1 meli meli  21511 Dez 11 00:02 imzml
+-rw-r--r-- 1 meli meli 436764 Apr 21 12:41 ibd
+-rw-r--r-- 1 meli meli  22855 Apr 21 12:41 imzml
Binary file test-data/123_combined_QC.pdf has changed
--- a/test-data/123_combined_auto.imzml	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/123_combined_auto.imzml	Thu Apr 23 11:53:59 2020 +0000
@@ -9,8 +9,8 @@
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@@ -42,7 +42,7 @@
 		</sample>
 	</sampleList>
 	<softwareList count="1">
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@@ -78,6 +78,8 @@
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
+						<userParam name="3DPositionX" value="1.000000" />
+						<userParam name="3DPositionY" value="1.000000" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+						<userParam name="3DPositionX" value="1.000000" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
+						<userParam name="3DPositionX" value="8.000000" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+						<userParam name="3DPositionX" value="8.000000" />
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@@ -267,6 +281,8 @@
 						<referenceableParamGroupRef ref="scan1" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+						<userParam name="3DPositionX" value="7.000000" />
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@@ -294,6 +310,8 @@
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+						<userParam name="3DPositionX" value="8.000000" />
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@@ -321,6 +339,8 @@
 						<referenceableParamGroupRef ref="scan1" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="9" />
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@@ -348,6 +368,8 @@
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="10" />
+						<userParam name="3DPositionX" value="1.000000" />
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@@ -375,6 +397,8 @@
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="11" />
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--- a/test-data/123_combined_auto.imzml.txt	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/123_combined_auto.imzml.txt	Thu Apr 23 11:53:59 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 452
--rw-r--r-- 1 meli meli 436764 Dez 11 00:05 ibd
--rw-r--r-- 1 meli meli  21514 Dez 11 00:05 imzml
+-rw-r--r-- 1 meli meli 436764 Apr 21 12:43 ibd
+-rw-r--r-- 1 meli meli  22860 Apr 21 12:43 imzml
Binary file test-data/123_combined_auto.pdf has changed
--- a/test-data/12_combined.imzml	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/12_combined.imzml	Thu Apr 23 11:53:59 2020 +0000
@@ -9,8 +9,8 @@
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 			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
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@@ -42,7 +42,7 @@
 		</sample>
 	</sampleList>
 	<softwareList count="1">
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
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@@ -186,6 +194,8 @@
 						<referenceableParamGroupRef ref="scan1" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
+						<userParam name="3DPositionX" value="8.000000" />
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@@ -213,6 +223,8 @@
 						<referenceableParamGroupRef ref="scan1" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+						<userParam name="3DPositionX" value="7.000000" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+						<userParam name="3DPositionX" value="8.000000" />
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@@ -267,6 +281,8 @@
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+						<userParam name="3DPositionX" value="7.000000" />
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 						<referenceableParamGroupRef ref="scan1" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+						<userParam name="3DPositionX" value="8.000000" />
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 				<binaryDataArrayList count="2">
--- a/test-data/12_combined.imzml.txt	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/12_combined.imzml.txt	Thu Apr 23 11:53:59 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 352
--rw-r--r-- 1 meli meli 335976 Dez 11 00:07 ibd
--rw-r--r-- 1 meli meli  17217 Dez 11 00:07 imzml
+-rw-r--r-- 1 meli meli 335976 Apr 21 12:45 ibd
+-rw-r--r-- 1 meli meli  18225 Apr 21 12:45 imzml
Binary file test-data/12_combined_QC.pdf has changed
--- a/test-data/2123_auto_combined.imzml	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/2123_auto_combined.imzml	Thu Apr 23 11:53:59 2020 +0000
@@ -9,8 +9,8 @@
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@@ -42,7 +42,7 @@
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
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 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
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--- a/test-data/2123_auto_combined.imzml.txt	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/2123_auto_combined.imzml.txt	Thu Apr 23 11:53:59 2020 +0000
@@ -1,4 +1,4 @@
 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
+-rw-r--r-- 1 meli meli 638340 Apr 21 12:46 ibd
+-rw-r--r-- 1 meli meli  32132 Apr 21 12:46 imzml
Binary file test-data/2123_auto_combined_QC.pdf has changed
Binary file test-data/Heatmaps_LM8_file16.pdf has changed
Binary file test-data/Heatmaps_analyze75.pdf has changed
Binary file test-data/Heatmaps_imzml.pdf has changed
Binary file test-data/Heatmaps_processed.pdf has changed
Binary file test-data/Heatmaps_rdata.pdf has changed
Binary file test-data/Plot_analyze75.pdf has changed
Binary file test-data/Plot_analyze75_allpixels.pdf has changed
Binary file test-data/Plot_empty_spectra.pdf has changed
Binary file test-data/Plot_imzml.pdf has changed
Binary file test-data/Plot_picked.pdf has changed
Binary file test-data/Plot_processed.pdf has changed
Binary file test-data/Plot_rdata.pdf has changed
Binary file test-data/QC_analyze75.pdf has changed
Binary file test-data/QC_empty_spectra.pdf has changed
Binary file test-data/QC_imzml.pdf has changed
Binary file test-data/QC_rdata.pdf has changed
--- a/test-data/analyze75.svg	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/analyze75.svg	Thu Apr 23 11:53:59 2020 +0000
@@ -1,15 +1,15 @@
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Binary file test-data/centroids_proc.pdf has changed
Binary file test-data/centroids_rdata.pdf has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/classes_proc.tabular	Thu Apr 23 11:53:59 2020 +0000
@@ -0,0 +1,10 @@
+pixel names	x	y	r = 1, k = 2, s = 0	r = 1, k = 2, s = 3	r = 1, k = 3, s = 0	r = 1, k = 3, s = 3
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+xy_2_1	2	1	1	1	1	1
+xy_3_1	3	1	1	1	1	1
+xy_1_2	1	2	1	1	1	1
+xy_2_2	2	2	1	1	1	1
+xy_3_2	3	2	1	1	1	1
+xy_1_3	1	3	1	1	1	1
+xy_2_3	2	3	1	1	1	1
+xy_3_3	3	3	1	1	1	1
--- a/test-data/classes_ssc.tabular	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/classes_ssc.tabular	Thu Apr 23 11:53:59 2020 +0000
@@ -1,10 +1,10 @@
 pixel names	x	y	r = 1, k = 3, s = 2	r = 2, k = 3, s = 2
-xy_1_1	1	1	1	1
-xy_2_1	2	1	2	2
-xy_3_1	3	1	2	2
-xy_1_2	1	2	2	2
-xy_2_2	2	2	2	2
-xy_3_2	3	2	2	3
-xy_1_3	1	3	2	2
-xy_2_3	2	3	2	3
-xy_3_3	3	3	2	2
+xy_1_1	1	1	2	1
+xy_2_1	2	1	2	1
+xy_3_1	3	1	1	1
+xy_1_2	1	2	2	1
+xy_2_2	2	2	2	1
+xy_3_2	3	2	1	1
+xy_1_3	1	3	1	1
+xy_2_3	2	3	1	1
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Binary file test-data/cluster_skm.RData has changed
--- a/test-data/cluster_skm.tabular	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/cluster_skm.tabular	Thu Apr 23 11:53:59 2020 +0000
@@ -1,10 +1,10 @@
 pixel names	x	y	r = 1, k = 2	r = 1, k = 3	r = 2, k = 2	r = 2, k = 3	r = 3, k = 2	r = 3, k = 3
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-xy_2_2	2	2	2	2	2	2	2	2
-xy_3_2	3	2	2	3	1	3	1	3
+xy_1_1	1	1	2	2	2	2	2	2
+xy_2_1	2	1	1	1	1	1	1	1
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+xy_2_2	2	2	1	1	1	1	1	1
+xy_3_2	3	2	1	1	1	1	1	1
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-xy_2_3	2	3	2	2	2	2	2	2
-xy_3_3	3	3	2	3	1	3	1	3
+xy_2_3	2	3	1	1	1	1	1	1
+xy_3_3	3	3	1	3	1	3	1	3
--- a/test-data/features_out1.tabular	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/features_out1.tabular	Thu Apr 23 11:53:59 2020 +0000
@@ -1,1200 +1,1200 @@
 mz_names	mz	sample_mean	sample_median	sample_sd	sample_sem	intensity_sum	number_peaks
-mz_300.08	300.083343505859	0.0292992062038845	0	0.0878976186116536	300	0.263692855834961	1
-mz_300.17	300.166687011719	0.00287774681217141	0	0.00863324043651422	300	0.0258997213095427	1
+mz_300.083343505859	300.083343505859	0.0292992062038845	0	0.0878976186116536	300	0.263692855834961	1
+mz_300.166687011719	300.166687011719	0.00287774681217141	0	0.00863324043651422	300	0.0258997213095427	1
 mz_300.25	300.25	1.77280128848483e-10	0	5.31840386545449e-10	300	1.59552115963635e-09	1
-mz_300.33	300.333343505859	5.14883475361611e-11	0	1.54465042608483e-10	300	4.6339512782545e-10	1
-mz_300.42	300.416687011719	4.0139211399115e-12	0	1.20417634197345e-11	300	3.61252902592035e-11	1
+mz_300.333343505859	300.333343505859	5.14883475361611e-11	0	1.54465042608483e-10	300	4.6339512782545e-10	1
+mz_300.416687011719	300.416687011719	4.0139211399115e-12	0	1.20417634197345e-11	300	3.61252902592035e-11	1
 mz_300.5	300.5	5.50704215937811e-06	0	1.65211264781343e-05	300	4.9563379434403e-05	1
-mz_300.58	300.583343505859	3.95111985401147e-06	0	1.18533595620344e-05	300	3.55600786861032e-05	1
-mz_300.67	300.666687011719	7.27397238935939e-07	0	2.18219171680782e-06	300	6.54657515042345e-06	1
+mz_300.583343505859	300.583343505859	3.95111985401147e-06	0	1.18533595620344e-05	300	3.55600786861032e-05	1
+mz_300.666687011719	300.666687011719	7.27397238935939e-07	0	2.18219171680782e-06	300	6.54657515042345e-06	1
 mz_300.75	300.75	1.30250899042089e-14	0	3.90752697126268e-14	300	1.1722580913788e-13	1
-mz_300.83	300.833343505859	7.27670494871757e-15	0	2.18301148461527e-14	300	6.54903445384582e-14	1
-mz_300.92	300.916687011719	1.19033973005598e-15	0	3.57101919016793e-15	300	1.07130575705038e-14	1
+mz_300.833343505859	300.833343505859	7.27670494871757e-15	0	2.18301148461527e-14	300	6.54903445384582e-14	1
+mz_300.916687011719	300.916687011719	1.19033973005598e-15	0	3.57101919016793e-15	300	1.07130575705038e-14	1
 mz_301	301	0	0	0	NA	0	0
-mz_301.08	301.083343505859	4.24474381569932e-10	0	1.2734231447098e-09	300	3.82026943412939e-09	1
-mz_301.17	301.166687011719	1.2672437173696e-10	0	3.8017311521088e-10	300	1.14051934563264e-09	1
+mz_301.083343505859	301.083343505859	4.24474381569932e-10	0	1.2734231447098e-09	300	3.82026943412939e-09	1
+mz_301.166687011719	301.166687011719	1.2672437173696e-10	0	3.8017311521088e-10	300	1.14051934563264e-09	1
 mz_301.25	301.25	1.04927193477088e-11	0	3.14781580431263e-11	300	9.4434474129379e-11	1
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+mz_397.166687011719	397.166687011719	0.0199043717649248	0	0.0597131152947744	300	0.179139345884323	2
 mz_397.25	397.25	0.00360411198602782	0	0.0108123359580835	300	0.0324370078742504	2
-mz_397.33	397.333343505859	5.81765407613358e-19	0	1.74529622283953e-18	299.999999999906	5.23588866852022e-18	2
-mz_397.42	397.416687011719	1.46372722807492e-19	0	4.39118168421406e-19	299.999999999268	1.31735450526743e-18	2
+mz_397.333343505859	397.333343505859	5.81765407613358e-19	0	1.74529622283953e-18	299.999999999906	5.23588866852022e-18	2
+mz_397.416687011719	397.416687011719	1.46372722807492e-19	0	4.39118168421406e-19	299.999999999268	1.31735450526743e-18	2
 mz_397.5	397.5	7.38184882329827e-21	0	2.21455464696484e-20	299.999999996662	6.64366394096844e-20	2
-mz_397.58	397.583343505859	5.19108733658977e-23	0	1.55732620090041e-22	299.99999998526	4.67197860293079e-22	2
-mz_397.67	397.666687011719	2.15759913165433e-06	0	6.47279739496298e-06	300	1.94183921848889e-05	2
+mz_397.583343505859	397.583343505859	5.19108733658977e-23	0	1.55732620090041e-22	299.99999998526	4.67197860293079e-22	2
+mz_397.666687011719	397.666687011719	2.15759913165433e-06	0	6.47279739496298e-06	300	1.94183921848889e-05	2
 mz_397.75	397.75	6.33312184719317e-07	0	1.89993655415795e-06	300	5.69980966247385e-06	2
-mz_397.83	397.833343505859	5.05598304951289e-08	0	1.51679491485387e-07	300	4.5503847445616e-07	2
-mz_397.92	397.916687011719	2.1973092932285e-23	0	6.59192787967557e-23	299.999999999548	1.97757836390565e-22	2
+mz_397.833343505859	397.833343505859	5.05598304951289e-08	0	1.51679491485387e-07	300	4.5503847445616e-07	2
+mz_397.916687011719	397.916687011719	2.1973092932285e-23	0	6.59192787967557e-23	299.999999999548	1.97757836390565e-22	2
 mz_398	398	3.04395583748723e-24	0	9.13186751242318e-24	299.999999998735	2.73956025373851e-23	2
-mz_398.08	398.083343505859	0.00435541777147187	0	0.0130662533144156	300	0.0391987599432468	3
-mz_398.17	398.166687011719	0.0476158229749465	0	0.142847468396982	299.999998891423	0.428542406774519	3
+mz_398.083343505859	398.083343505859	0.00435541777147187	0	0.0130662533144156	300	0.0391987599432468	3
+mz_398.166687011719	398.166687011719	0.0476158229749465	0	0.142847468396982	299.999998891423	0.428542406774519	3
 mz_398.25	398.25	0.0337751011944952	0	0.101325303282695	299.999999109431	0.303975910750457	3
-mz_398.33	398.333343505859	0.00567932097266618	0	0.017037962868249	299.999999124024	0.0511138887539956	2
-mz_398.42	398.416687011719	0	0	0	NA	0	0
+mz_398.333343505859	398.333343505859	0.00567932097266618	0	0.017037962868249	299.999999124024	0.0511138887539956	2
+mz_398.416687011719	398.416687011719	0	0	0	NA	0	0
 mz_398.5	398.5	1.45001195853997e-39	0	4.35003587561991e-39	300	1.30501076268597e-38	1
-mz_398.58	398.583343505859	5.86734578455249e-32	0	1.76020373536575e-31	300	5.28061120609724e-31	1
-mz_398.67	398.666687011719	0.00365118661688434	0	0.0075229081301236	206.040088319099	0.032860679551959	3
+mz_398.583343505859	398.583343505859	5.86734578455249e-32	0	1.76020373536575e-31	300	5.28061120609724e-31	1
+mz_398.666687011719	398.666687011719	0.00365118661688434	0	0.0075229081301236	206.040088319099	0.032860679551959	3
 mz_398.75	398.75	0.0974471403492822	0	0.218609809238247	224.336813224769	0.877024263143539	3
-mz_398.83	398.833343505859	0.0827518999576569	0	0.185963341513219	224.723953901208	0.744767099618912	3
-mz_398.92	398.916687011719	0.0164484298891491	0	0.037280611765694	226.651492069086	0.148035869002342	2
+mz_398.833343505859	398.833343505859	0.0827518999576569	0	0.185963341513219	224.723953901208	0.744767099618912	3
+mz_398.916687011719	398.916687011719	0.0164484298891491	0	0.037280611765694	226.651492069086	0.148035869002342	2
 mz_399	399	0	0	0	NA	0	0
-mz_399.08	399.083343505859	0	0	0	NA	0	0
-mz_399.17	399.166687011719	2.12591405853366e-35	0	6.37774217560099e-35	300	1.9133226526803e-34	1
+mz_399.083343505859	399.083343505859	0	0	0	NA	0	0
+mz_399.166687011719	399.166687011719	2.12591405853366e-35	0	6.37774217560099e-35	300	1.9133226526803e-34	1
 mz_399.25	399.25	8.92074257340149e-36	0	2.67622277202045e-35	300	8.02866831606135e-35	1
-mz_399.33	399.333343505859	8.50251995466857e-06	0	1.90083935605297e-05	223.561881205496	7.65226795920171e-05	3
-mz_399.42	399.416687011719	2.75656642164298e-06	0	6.22119222208426e-06	225.686280339158	2.48090977947868e-05	2
+mz_399.333343505859	399.333343505859	8.50251995466857e-06	0	1.90083935605297e-05	223.561881205496	7.65226795920171e-05	3
+mz_399.416687011719	399.416687011719	2.75656642164298e-06	0	6.22119222208426e-06	225.686280339158	2.48090977947868e-05	2
 mz_399.5	399.5	2.66098109275643e-07	0	6.10309301715427e-07	229.354993681382	2.39488298348078e-06	2
-mz_399.58	399.583343505859	0	0	0	NA	0	0
-mz_399.67	399.666687011719	0	0	0	NA	0	0
+mz_399.583343505859	399.583343505859	0	0	0	NA	0	0
+mz_399.666687011719	399.666687011719	0	0	0	NA	0	0
 mz_399.75	399.75	0	0	0	NA	0	0
-mz_399.83	399.833343505859	5.33034209363829e-10	0	1.173826627321e-09	220.216002406666	4.79730788427446e-09	2
-mz_399.92	399.916687011719	3.73221996517891e-10	0	8.39290456755431e-10	224.877007407359	3.35899796866101e-09	2
+mz_399.833343505859	399.833343505859	5.33034209363829e-10	0	1.173826627321e-09	220.216002406666	4.79730788427446e-09	2
+mz_399.916687011719	399.916687011719	3.73221996517891e-10	0	8.39290456755431e-10	224.877007407359	3.35899796866101e-09	2
--- a/test-data/features_out3.tabular	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/features_out3.tabular	Thu Apr 23 11:53:59 2020 +0000
@@ -1,1200 +1,1200 @@
 mz_names	mz	sample_mean	sample_median	sample_sd	sample_sem	intensity_sum	number_peaks
-mz_300.08	300.083343505859	0.0292992062038845	0	0.0878976186116536	300	0.263692855834961	1
-mz_300.17	300.166687011719	0.00287774681217141	0	0.00863324043651422	300	0.0258997213095427	1
+mz_300.083343505859	300.083343505859	0.0292992062038845	0	0.0878976186116536	300	0.263692855834961	1
+mz_300.166687011719	300.166687011719	0.00287774681217141	0	0.00863324043651422	300	0.0258997213095427	1
 mz_300.25	300.25	1.77280128848483e-10	0	5.31840386545449e-10	300	1.59552115963635e-09	1
-mz_300.33	300.333343505859	5.14883475361611e-11	0	1.54465042608483e-10	300	4.6339512782545e-10	1
-mz_300.42	300.416687011719	4.0139211399115e-12	0	1.20417634197345e-11	300	3.61252902592035e-11	1
+mz_300.333343505859	300.333343505859	5.14883475361611e-11	0	1.54465042608483e-10	300	4.6339512782545e-10	1
+mz_300.416687011719	300.416687011719	4.0139211399115e-12	0	1.20417634197345e-11	300	3.61252902592035e-11	1
 mz_300.5	300.5	5.50704215937811e-06	0	1.65211264781343e-05	300	4.9563379434403e-05	1
-mz_300.58	300.583343505859	3.95111985401147e-06	0	1.18533595620344e-05	300	3.55600786861032e-05	1
-mz_300.67	300.666687011719	7.27397238935939e-07	0	2.18219171680782e-06	300	6.54657515042345e-06	1
+mz_300.583343505859	300.583343505859	3.95111985401147e-06	0	1.18533595620344e-05	300	3.55600786861032e-05	1
+mz_300.666687011719	300.666687011719	7.27397238935939e-07	0	2.18219171680782e-06	300	6.54657515042345e-06	1
 mz_300.75	300.75	1.30250899042089e-14	0	3.90752697126268e-14	300	1.1722580913788e-13	1
-mz_300.83	300.833343505859	7.27670494871757e-15	0	2.18301148461527e-14	300	6.54903445384582e-14	1
-mz_300.92	300.916687011719	1.19033973005598e-15	0	3.57101919016793e-15	300	1.07130575705038e-14	1
+mz_300.833343505859	300.833343505859	7.27670494871757e-15	0	2.18301148461527e-14	300	6.54903445384582e-14	1
+mz_300.916687011719	300.916687011719	1.19033973005598e-15	0	3.57101919016793e-15	300	1.07130575705038e-14	1
 mz_301	301	0	0	0	NA	0	0
-mz_301.08	301.083343505859	4.24474381569932e-10	0	1.2734231447098e-09	300	3.82026943412939e-09	1
-mz_301.17	301.166687011719	1.2672437173696e-10	0	3.8017311521088e-10	300	1.14051934563264e-09	1
+mz_301.083343505859	301.083343505859	4.24474381569932e-10	0	1.2734231447098e-09	300	3.82026943412939e-09	1
+mz_301.166687011719	301.166687011719	1.2672437173696e-10	0	3.8017311521088e-10	300	1.14051934563264e-09	1
 mz_301.25	301.25	1.04927193477088e-11	0	3.14781580431263e-11	300	9.4434474129379e-11	1
-mz_301.33	301.333343505859	8.29418595654768e-19	0	2.4882557869643e-18	300	7.46476736089292e-18	1
-mz_301.42	301.416687011719	2.20798332887492e-19	0	6.62394998662477e-19	300	1.98718499598743e-18	1
+mz_301.333343505859	301.333343505859	8.29418595654768e-19	0	2.4882557869643e-18	300	7.46476736089292e-18	1
+mz_301.416687011719	301.416687011719	2.20798332887492e-19	0	6.62394998662477e-19	300	1.98718499598743e-18	1
 mz_301.5	301.5	1.36295095239794e-20	0	4.08885285719383e-20	300	1.22665585715815e-19	1
-mz_301.58	301.583343505859	3.00898357879359e-14	0	9.02695073638077e-14	300	2.70808522091423e-13	1
-mz_301.67	301.666687011719	1.77132674365446e-14	0	5.31398023096337e-14	300	1.59419406928901e-13	1
+mz_301.583343505859	301.583343505859	3.00898357879359e-14	0	9.02695073638077e-14	300	2.70808522091423e-13	1
+mz_301.666687011719	301.666687011719	1.77132674365446e-14	0	5.31398023096337e-14	300	1.59419406928901e-13	1
 mz_301.75	301.75	2.98124144276739e-15	0	8.94372432830217e-15	300	2.68311729849065e-14	1
-mz_301.83	301.833343505859	6.7355936850742e-23	0	2.02067810552226e-22	300	6.06203431656678e-22	1
-mz_301.92	301.916687011719	3.23492041045198e-23	0	9.70476123135593e-23	300	2.91142836940678e-22	1
+mz_301.833343505859	301.833343505859	6.7355936850742e-23	0	2.02067810552226e-22	300	6.06203431656678e-22	1
+mz_301.916687011719	301.916687011719	3.23492041045198e-23	0	9.70476123135593e-23	300	2.91142836940678e-22	1
 mz_302	302	4.80219917504923e-24	0	1.44065975251477e-23	300	4.32197925754431e-23	1
-mz_302.08	302.083343505859	0	0	0	NA	0	0
-mz_302.17	302.166687011719	1.99229097511357e-18	0	5.97687292534071e-18	300	1.79306187760221e-17	1
+mz_302.083343505859	302.083343505859	0	0	0	NA	0	0
+mz_302.166687011719	302.166687011719	1.99229097511357e-18	0	5.97687292534071e-18	300	1.79306187760221e-17	1
 mz_302.25	302.25	5.44512547500737e-19	0	1.63353764250221e-18	300	4.90061292750663e-18	1
-mz_302.33	302.333343505859	3.63632770555763e-20	0	1.09089828246395e-19	299.999991969003	3.27269493500187e-19	2
-mz_302.42	302.416687011719	3.84359191432166e-27	0	1.1530775742965e-26	300	3.45923272288949e-26	1
+mz_302.333343505859	302.333343505859	3.63632770555763e-20	0	1.09089828246395e-19	299.999991969003	3.27269493500187e-19	2
+mz_302.416687011719	302.416687011719	3.84359191432166e-27	0	1.1530775742965e-26	300	3.45923272288949e-26	1
 mz_302.5	302.5	9.40271183279141e-28	0	2.82081354983742e-27	300	8.46244064951227e-27	1
-mz_302.58	302.583343505859	4.19068660396836e-29	0	1.25720598119051e-28	300	3.77161794357152e-28	1
-mz_302.67	302.666687011719	0.00150662205285496	0	0.00451986615856489	300	0.0135595984756947	2
+mz_302.583343505859	302.583343505859	4.19068660396836e-29	0	1.25720598119051e-28	300	3.77161794357152e-28	1
+mz_302.666687011719	302.666687011719	0.00150662205285496	0	0.00451986615856489	300	0.0135595984756947	2
 mz_302.75	302.75	0.0266792873541514	0	0.0800378620624542	300	0.240113586187363	2
-mz_302.83	302.833343505859	0.0301816893948449	0	0.0905450681845347	300	0.271635204553604	2
-mz_302.92	302.916687011719	0.0074387863278389	0	0.0223163589835167	300	0.0669490769505501	2
+mz_302.833343505859	302.833343505859	0.0301816893948449	0	0.0905450681845347	300	0.271635204553604	2
+mz_302.916687011719	302.916687011719	0.0074387863278389	0	0.0223163589835167	300	0.0669490769505501	2
 mz_303	303	0.000343241521881686	0	0.00102972456564506	300	0.00308917369693518	2
-mz_303.08	303.083343505859	1.90888501507935e-32	0	5.72665504523804e-32	300	1.71799651357141e-31	1
-mz_303.17	303.166687011719	9.50172003937247e-28	0	2.85051601181174e-27	300	8.55154803543523e-27	1
+mz_303.083343505859	303.083343505859	1.90888501507935e-32	0	5.72665504523804e-32	300	1.71799651357141e-31	1
+mz_303.166687011719	303.166687011719	9.50172003937247e-28	0	2.85051601181174e-27	300	8.55154803543523e-27	1
 mz_303.25	303.25	9.25846532935131e-27	0	2.77753959880539e-26	300	8.33261879641618e-26	1
-mz_303.33	303.333343505859	2.64138078718032e-06	0	7.92414236154097e-06	300	2.37724270846229e-05	2
-mz_303.42	303.416687011719	1.12685888274831e-06	0	3.38057664824494e-06	300	1.01417299447348e-05	3
+mz_303.333343505859	303.333343505859	2.64138078718032e-06	0	7.92414236154097e-06	300	2.37724270846229e-05	2
+mz_303.416687011719	303.416687011719	1.12685888274831e-06	0	3.38057664824494e-06	300	1.01417299447348e-05	3
 mz_303.5	303.5	1.5199399664804e-07	0	4.55981989944121e-07	300	1.36794596983236e-06	2
-mz_303.58	303.583343505859	3.97451655089665e-36	0	1.19235496526899e-35	300	3.57706489580698e-35	1
-mz_303.67	303.666687011719	1.03985842496894e-37	0	3.11957527490683e-37	300	9.35872582472049e-37	1
+mz_303.583343505859	303.583343505859	3.97451655089665e-36	0	1.19235496526899e-35	300	3.57706489580698e-35	1
+mz_303.666687011719	303.666687011719	1.03985842496894e-37	0	3.11957527490683e-37	300	9.35872582472049e-37	1
 mz_303.75	303.75	7.96941869870046e-31	0	2.39082560961014e-30	300	7.17247682883041e-30	1
-mz_303.83	303.833343505859	0.0270062172542744	0	0.0810186514954741	299.999999010046	0.24305595528847	3
-mz_303.92	303.916687011719	0.0584998707536427	0	0.165351890754788	282.653429186409	0.526498836782784	3
+mz_303.833343505859	303.833343505859	0.0270062172542744	0	0.0810186514954741	299.999999010046	0.24305595528847	3
+mz_303.916687011719	303.916687011719	0.0584998707536427	0	0.165351890754788	282.653429186409	0.526498836782784	3
 mz_304	304	0.113442414368197	0	0.230462537477837	203.153766394491	1.02098172931377	4
-mz_304.08	304.083343505859	0.0643015321766818	0	0.107274756226406	166.830793287547	0.578713789590137	4
-mz_304.17	304.166687011719	0.0430152416229248	0	0.10287009271876	239.148006235855	0.387137174606323	3
+mz_304.083343505859	304.083343505859	0.0643015321766818	0	0.107274756226406	166.830793287547	0.578713789590137	4
+mz_304.166687011719	304.166687011719	0.0430152416229248	0	0.10287009271876	239.148006235855	0.387137174606323	3
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 mz_393.5	393.5	0.00474950364423421	0	0.0142466131046482	299.960041549674	0.0427455327981079	2
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 mz_393.75	393.75	0.00538887249099592	0	0.0161666174729639	299.999999999556	0.0484998524189633	2
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 mz_394	394	0.0148488665053671	0	0.0445465991486078	299.999997525107	0.133639798548304	2
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 mz_394.25	394.25	0.000691181972393276	0	0.00207037284148848	299.540920362787	0.00622063775153948	3
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 mz_394.5	394.5	1.64293958814687e-14	0	4.92881876444061e-14	300	1.47864562933218e-13	1
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 mz_395.5	395.5	7.43927608305562e-07	0	2.23178282491669e-06	300	6.69534847475006e-06	1
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 mz_395.75	395.75	1.11411302188891e-06	0	3.34233906566277e-06	299.999999999644	1.00270171970002e-05	3
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 mz_396	396	0.0390677287535075	0	0.117203185917579	299.999999122181	0.351609558781568	3
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 mz_396.5	396.5	4.06171644194714e-06	0	1.21851492883764e-05	299.999999077607	3.65554479775242e-05	4
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 mz_396.75	396.75	9.85288224826943e-15	0	2.95586467448083e-14	300	8.86759402344249e-14	1
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 mz_397	397	0.00431232982211643	0	0.0129369894663493	300	0.0388109683990479	3
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 mz_397.25	397.25	0.00360411198602782	0	0.0108123359580835	300	0.0324370078742504	2
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 mz_397.5	397.5	7.38184882329827e-21	0	2.21455464696484e-20	299.999999996662	6.64366394096844e-20	2
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 mz_397.75	397.75	6.33312184719317e-07	0	1.89993655415795e-06	300	5.69980966247385e-06	2
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 mz_398	398	3.04395583748723e-24	0	9.13186751242318e-24	299.999999998735	2.73956025373851e-23	2
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 mz_398.25	398.25	0.0337751011944952	0	0.101325303282695	299.999999109431	0.303975910750457	3
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-mz_398.42	398.416687011719	0	0	0	NA	0	0
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+mz_398.416687011719	398.416687011719	0	0	0	NA	0	0
 mz_398.5	398.5	1.45001195853997e-39	0	4.35003587561991e-39	300	1.30501076268597e-38	1
-mz_398.58	398.583343505859	5.86734578455249e-32	0	1.76020373536575e-31	300	5.28061120609724e-31	1
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 mz_398.75	398.75	0.0974471403492822	0	0.218609809238247	224.336813224769	0.877024263143539	3
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 mz_399	399	0	0	0	NA	0	0
-mz_399.08	399.083343505859	0	0	0	NA	0	0
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+mz_399.083343505859	399.083343505859	0	0	0	NA	0	0
+mz_399.166687011719	399.166687011719	2.12591405853366e-35	0	6.37774217560099e-35	300	1.9133226526803e-34	1
 mz_399.25	399.25	8.92074257340149e-36	0	2.67622277202045e-35	300	8.02866831606135e-35	1
-mz_399.33	399.333343505859	8.50251995466857e-06	0	1.90083935605297e-05	223.561881205496	7.65226795920171e-05	3
-mz_399.42	399.416687011719	2.75656642164298e-06	0	6.22119222208426e-06	225.686280339158	2.48090977947868e-05	2
+mz_399.333343505859	399.333343505859	8.50251995466857e-06	0	1.90083935605297e-05	223.561881205496	7.65226795920171e-05	3
+mz_399.416687011719	399.416687011719	2.75656642164298e-06	0	6.22119222208426e-06	225.686280339158	2.48090977947868e-05	2
 mz_399.5	399.5	2.66098109275643e-07	0	6.10309301715427e-07	229.354993681382	2.39488298348078e-06	2
-mz_399.58	399.583343505859	0	0	0	NA	0	0
-mz_399.67	399.666687011719	0	0	0	NA	0	0
+mz_399.583343505859	399.583343505859	0	0	0	NA	0	0
+mz_399.666687011719	399.666687011719	0	0	0	NA	0	0
 mz_399.75	399.75	0	0	0	NA	0	0
-mz_399.83	399.833343505859	5.33034209363829e-10	0	1.173826627321e-09	220.216002406666	4.79730788427446e-09	2
-mz_399.92	399.916687011719	3.73221996517891e-10	0	8.39290456755431e-10	224.877007407359	3.35899796866101e-09	2
+mz_399.833343505859	399.833343505859	5.33034209363829e-10	0	1.173826627321e-09	220.216002406666	4.79730788427446e-09	2
+mz_399.916687011719	399.916687011719	3.73221996517891e-10	0	8.39290456755431e-10	224.877007407359	3.35899796866101e-09	2
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/features_out4.tabular	Thu Apr 23 11:53:59 2020 +0000
@@ -0,0 +1,10399 @@
+mz_names	mz	sample_mean	sample_median	sample_sd	sample_sem	intensity_sum	number_peaks
+mz_100	100	0	0	0	NA	0	0
+mz_100.0200020002	100.0200020002	0	0	0	NA	0	0
+mz_100.0400080012	100.0400080012	0	0	0	NA	0	0
+mz_100.060018003801	100.060018003801	0	0	0	NA	0	0
+mz_100.080032008802	100.080032008802	0	0	0	NA	0	0
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+mz_100.120072029209	100.120072029209	0	0	0	NA	0	0
+mz_100.140098046217	100.140098046217	0	0	0	NA	0	0
+mz_100.160128068828	100.160128068828	0	0	0	NA	0	0
+mz_100.180162097845	100.180162097845	0	0	0	NA	0	0
+mz_100.200200134068	100.200200134068	0	0	0	NA	0	0
+mz_100.220242178299	100.220242178299	0	0	0	NA	0	0
+mz_100.24028823134	100.24028823134	0	0	0	NA	0	0
+mz_100.260338293993	100.260338293993	0	0	0	NA	0	0
+mz_100.280392367059	100.280392367059	0	0	0	NA	0	0
+mz_100.300450451341	100.300450451341	0	0	0	NA	0	0
+mz_100.320512547641	100.320512547641	0	0	0	NA	0	0
+mz_100.340578656761	100.340578656761	0	0	0	NA	0	0
+mz_100.360648779505	100.360648779505	0	0	0	NA	0	0
+mz_100.380722916674	100.380722916674	0	0	0	NA	0	0
+mz_100.400801069073	100.400801069073	0	0	0	NA	0	0
+mz_100.420883237504	100.420883237504	0	0	0	NA	0	0
+mz_100.44096942277	100.44096942277	0	0	0	NA	0	0
+mz_100.461059625675	100.461059625675	0	0	0	NA	0	0
+mz_100.481153847022	100.481153847022	0	0	0	NA	0	0
+mz_100.501252087615	100.501252087615	0	0	0	NA	0	0
+mz_100.521354348259	100.521354348259	0	0	0	NA	0	0
+mz_100.541460629757	100.541460629757	0	0	0	NA	0	0
+mz_100.561570932913	100.561570932913	0	0	0	NA	0	0
+mz_100.581685258532	100.581685258532	0.00161491779403554	0	0.00484475338210662	300	0.0145342601463199	1
+mz_100.601803607419	100.601803607419	0	0	0	NA	0	0
+mz_100.621925980377	100.621925980377	0	0	0	NA	0	0
+mz_100.642052378213	100.642052378213	0	0	0	NA	0	0
+mz_100.662182801731	100.662182801731	0.0295970870388879	0	0.0887912611166636	300	0.266373783349991	1
+mz_100.682317251737	100.682317251737	0	0	0	NA	0	0
+mz_100.702455729035	100.702455729035	0	0	0	NA	0	0
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+mz_100.742744768731	100.742744768731	0.027905543645223	0	0.0837166309356689	300	0.251149892807007	1
+mz_100.762895332742	100.762895332742	0	0	0	NA	0	0
+mz_100.783049927268	100.783049927268	0	0	0	NA	0	0
+mz_100.803208553116	100.803208553116	0	0	0	NA	0	0
+mz_100.823371211092	100.823371211092	0.0083441242782606	0	0.0201507346585991	241.496099370175	0.0750971185043454	2
+mz_100.843537902003	100.843537902003	0	0	0	NA	0	0
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+mz_100.883883385858	100.883883385858	0	0	0	NA	0	0
+mz_100.904062180414	100.904062180414	0	0	0	NA	0	0
+mz_100.924245011133	100.924245011133	0.0367837401055214	0	0.0819494717398366	222.787219311436	0.331053660949692	3
+mz_100.944431878822	100.944431878822	0	0	0	NA	0	0
+mz_100.964622784289	100.964622784289	0	0	0	NA	0	0
+mz_100.98481772834	100.98481772834	0	0	0	NA	0	0
+mz_101.005016711784	101.005016711784	0.062111565636264	0	0.118073778962174	190.099505225217	0.559004090726376	3
+mz_101.025219735429	101.025219735429	0	0	0	NA	0	0
+mz_101.045426800082	101.045426800082	0	0	0	NA	0	0
+mz_101.065637906553	101.065637906553	0	0	0	NA	0	0
+mz_101.085853055649	101.085853055649	0.125321019026968	0	0.229086966323655	182.800114539731	1.12788917124271	3
+mz_101.106072248179	101.106072248179	0	0	0	NA	0	0
+mz_101.126295484953	101.126295484953	0	0	0	NA	0	0
+mz_101.146522766778	101.146522766778	0	0	0	NA	0	0
+mz_101.166754094464	101.166754094464	0.110433474390043	0	0.241764556418413	218.923254704925	0.993901269510388	3
+mz_101.18698946882	101.18698946882	0	0	0	NA	0	0
+mz_101.207228890656	101.207228890656	0	0	0	NA	0	0
+mz_101.227472360782	101.227472360782	0	0	0	NA	0	0
+mz_101.247719880006	101.247719880006	0.0220825859572263	0	0.0489671939640457	221.745741458426	0.198743273615037	3
+mz_101.267971449139	101.267971449139	0	0	0	NA	0	0
+mz_101.28822706899	101.28822706899	0	0	0	NA	0	0
+mz_101.308486740371	101.308486740371	0	0	0	NA	0	0
+mz_101.328750464092	101.328750464092	3.53849409293616e-05	0	0.000102727782940181	290.314976490296	0.000318464468364255	2
+mz_101.349018240962	101.349018240962	0	0	0	NA	0	0
+mz_101.369290071794	101.369290071794	0	0	0	NA	0	0
+mz_101.389565957396	101.389565957396	0	0	0	NA	0	0
+mz_101.409845898582	101.409845898582	1.34687866193417e-07	0	4.04063598580251e-07	300	1.21219079574075e-06	1
+mz_101.430129896162	101.430129896162	0	0	0	NA	0	0
+mz_101.450417950946	101.450417950946	0	0	0	NA	0	0
+mz_101.470710063748	101.470710063748	0	0	0	NA	0	0
+mz_101.491006235378	101.491006235378	1.93734679972598e-06	0	5.81204039917793e-06	300	1.74361211975338e-05	1
+mz_101.511306466648	101.511306466648	0	0	0	NA	0	0
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+mz_101.551919111357	101.551919111357	0	0	0	NA	0	0
+mz_101.572231526421	101.572231526421	0	0	0	NA	0	0
+mz_101.592548004374	101.592548004374	1.81291458526781e-06	0	5.43874375580344e-06	300	1.63162312674103e-05	1
+mz_101.612868546029	101.612868546029	0	0	0	NA	0	0
+mz_101.633193152199	101.633193152199	0	0	0	NA	0	0
+mz_101.653521823697	101.653521823697	0	0	0	NA	0	0
+mz_101.673854561335	101.673854561335	1.21510897770349e-05	0	2.66113316145649e-05	219.003662246486	0.000109359807993314	3
+mz_101.694191365928	101.694191365928	0	0	0	NA	0	0
+mz_101.714532238288	101.714532238288	0	0	0	NA	0	0
+mz_101.73487717923	101.73487717923	0	0	0	NA	0	0
+mz_101.755226189567	101.755226189567	3.73768396184761e-06	0	8.34994523297515e-06	223.398910079268	3.36391556566284e-05	3
+mz_101.775579270113	101.775579270113	0	0	0	NA	0	0
+mz_101.795936421682	101.795936421682	0	0	0	NA	0	0
+mz_101.816297645089	101.816297645089	0	0	0	NA	0	0
+mz_101.836662941148	101.836662941148	3.47553690999764e-07	0	7.55291459743073e-07	217.316483554072	3.12798321899788e-06	3
+mz_101.857032310673	101.857032310673	0	0	0	NA	0	0
+mz_101.877405754479	101.877405754479	0	0	0	NA	0	0
+mz_101.897783273382	101.897783273382	0	0	0	NA	0	0
+mz_101.918164868196	101.918164868196	2.83844336923522e-11	0	8.51533010770567e-11	300	2.5545990323117e-10	1
+mz_101.938550539737	101.938550539737	0	0	0	NA	0	0
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+mz_101.97933411626	101.97933411626	0	0	0	NA	0	0
+mz_101.999732022874	101.999732022874	6.43855724908388e-13	0	1.93156717472516e-12	300	5.79470152417549e-12	1
+mz_102.020134009477	102.020134009477	0	0	0	NA	0	0
+mz_102.040540076886	102.040540076886	0	0	0	NA	0	0
+mz_102.060950225916	102.060950225916	0	0	0	NA	0	0
+mz_102.081364457385	102.081364457385	1.85013695721794e-10	0	5.55041087165383e-10	300	1.66512326149615e-09	1
+mz_102.101782772108	102.101782772108	0	0	0	NA	0	0
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+mz_102.142631654585	102.142631654585	0	0	0	NA	0	0
+mz_102.163062223972	102.163062223972	8.26350179641524e-10	0	1.76618010920724e-09	213.732646609143	7.43715161677372e-09	3
+mz_102.183496879883	102.183496879883	0	0	0	NA	0	0
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+mz_102.224378454541	102.224378454541	0	0	0	NA	0	0
+mz_102.244825374924	102.244825374924	5.16303578208656e-10	0	1.14434581503641e-09	221.642046140138	4.6467322038779e-09	3
+mz_102.2652763851	102.2652763851	0	0	0	NA	0	0
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+mz_102.306190678103	102.306190678103	0	0	0	NA	0	0
+mz_102.326653962567	102.326653962567	9.11492116006000e-11	0	2.0177619936137e-10	221.369110953497	8.203429044054e-10	3
+mz_102.347121340098	102.347121340098	0	0	0	NA	0	0
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+mz_102.408548039274	102.408548039274	4.51256388544732e-15	0	1.3537691656342e-14	300	4.06130749690259e-14	1
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+mz_102.490507657454	102.490507657454	5.2384347929423e-16	0	1.57153043788269e-15	300	4.71459131364807e-15	1
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+mz_102.593049427794	102.593049427794	1.13623348649399e-14	0	3.40870045948197e-14	300	1.02261013784459e-13	1
+mz_102.613570089745	102.613570089745	0	0	0	NA	0	0
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+mz_102.675156706142	102.675156706142	8.18374170995537e-15	0	2.45512251298661e-14	300	7.36536753895983e-14	1
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+mz_102.757329696594	102.757329696594	5.72316166016335e-14	0	1.25624384777189e-13	219.501723412097	5.15084549414702e-13	3
+mz_102.777883217886	102.777883217886	0	0	0	NA	0	0
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+mz_102.839568451742	102.839568451742	1.61314501819888e-14	0	3.59970978042385e-14	223.148553900196	1.45183051637899e-13	3
+mz_102.860138422429	102.860138422429	0	0	0	NA	0	0
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+mz_102.921873024217	102.921873024217	1.24866352137404e-15	0	2.69371995040996e-15	215.728248987827	1.12379716923664e-14	3
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+mz_103.831582360291	103.831582360291	2.66791204265065e-22	0	5.86802963738821e-22	219.948391985147	2.40112083838559e-21	3
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+mz_103.914680861425	103.914680861425	6.91599644039695e-23	0	1.54149983189676e-22	222.889043564673	6.22439679635725e-22	3
+mz_103.935465876099	103.935465876099	0	0	0	NA	0	0
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+mz_103.997845867959	103.997845867959	4.22894059566038e-24	0	9.02159531062407e-24	213.329913403886	3.80604653609434e-23	3
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+mz_104.101895730434	104.101895730434	0	0	0	NA	0	0
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+mz_104.206049694814	104.206049694814	0	0	0	NA	0	0
+mz_104.226892989083	104.226892989083	0	0	0	NA	0	0
+mz_104.247740452427	104.247740452427	4.12385392460398e-27	0	1.23715617738119e-26	300	3.71146853214358e-26	1
+mz_104.268592085681	104.268592085681	0	0	0	NA	0	0
+mz_104.289447889678	104.289447889678	0	0	0	NA	0	0
+mz_104.310307865254	104.310307865254	0	0	0	NA	0	0
+mz_104.331172013241	104.331172013241	2.23621965913319e-26	0	4.83767318071562e-26	216.332646972203	2.01259769321988e-25	3
+mz_104.352040334476	104.352040334476	0	0	0	NA	0	0
+mz_104.372912829793	104.372912829793	0	0	0	NA	0	0
+mz_104.393789500026	104.393789500026	0	0	0	NA	0	0
+mz_104.41467034601	104.41467034601	1.02214262463924e-26	0	2.27199416846007e-26	222.277607223547	9.19928362175319e-26	3
+mz_104.435555368582	104.435555368582	0	0	0	NA	0	0
+mz_104.456444568575	104.456444568575	0	0	0	NA	0	0
+mz_104.477337946827	104.477337946827	0	0	0	NA	0	0
+mz_104.498235504172	104.498235504172	1.50077909800385e-27	0	3.30837198263669e-27	220.443634045615	1.35070118820347e-26	3
+mz_104.519137241447	104.519137241447	0	0	0	NA	0	0
+mz_104.540043159487	104.540043159487	0	0	0	NA	0	0
+mz_104.560953259129	104.560953259129	0	0	0	NA	0	0
+mz_104.581867541209	104.581867541209	8.51786403027686e-32	0	2.55535920908306e-31	300	7.66607762724917e-31	1
+mz_104.602786006563	104.602786006563	0	0	0	NA	0	0
+mz_104.62370865603	104.62370865603	0	0	0	NA	0	0
+mz_104.644635490444	104.644635490444	0	0	0	NA	0	0
+mz_104.665566510644	104.665566510644	7.30962288843985e-33	0	2.19288686653195e-32	300	6.57866059959586e-32	1
+mz_104.686501717467	104.686501717467	0	0	0	NA	0	0
+mz_104.70744111175	104.70744111175	0	0	0	NA	0	0
+mz_104.728384694331	104.728384694331	0	0	0	NA	0	0
+mz_104.749332466047	104.749332466047	3.24995014844785e-31	0	9.74985044534354e-31	300	2.92495513360306e-30	1
+mz_104.770284427736	104.770284427736	0	0	0	NA	0	0
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+mz_104.812200924388	104.812200924388	0	0	0	NA	0	0
+mz_104.833165461026	104.833165461026	4.65631033591099e-31	0	9.75251498290301e-31	209.447272182192	4.19067930231989e-30	2
+mz_104.854134190991	104.854134190991	0	0	0	NA	0	0
+mz_104.875107115122	104.875107115122	0	0	0	NA	0	0
+mz_104.896084234257	104.896084234257	0	0	0	NA	0	0
+mz_104.917065549235	104.917065549235	1.23232172613636e-30	0	2.7154942932412e-30	220.355953777993	1.10908955352273e-29	3
+mz_104.938051060896	104.938051060896	0	0	0	NA	0	0
+mz_104.959040770079	104.959040770079	0	0	0	NA	0	0
+mz_104.980034677624	104.980034677624	0	0	0	NA	0	0
+mz_105.00103278437	105.00103278437	2.94442392475735e-31	0	6.55476921763185e-31	222.616355020007	2.64998153228161e-30	3
+mz_105.022035091158	105.022035091158	0	0	0	NA	0	0
+mz_105.043041598827	105.043041598827	0	0	0	NA	0	0
+mz_105.064052308218	105.064052308218	0	0	0	NA	0	0
+mz_105.08506722017	105.08506722017	1.29404401935368e-32	0	2.70813269769968e-32	209.276705985031	1.16463961741831e-31	3
+mz_105.106086335526	105.106086335526	0	0	0	NA	0	0
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+mz_105.169168910418	105.169168910418	2.02571423002786e-36	0	6.07714269008357e-36	300	1.82314280702507e-35	1
+mz_105.190204847793	105.190204847793	0	0	0	NA	0	0
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+mz_105.232289346211	105.232289346211	0	0	0	NA	0	0
+mz_105.253337908937	105.253337908937	1.82435326582782e-36	0	5.47305979748345e-36	300	1.64191793924503e-35	1
+mz_105.274390681796	105.274390681796	0	0	0	NA	0	0
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+mz_105.316508861283	105.316508861283	0	0	0	NA	0	0
+mz_105.337574269597	105.337574269597	1.91674328256851e-35	0	5.75022984770553e-35	300	1.72506895431166e-34	1
+mz_105.358643891413	105.358643891413	0	0	0	NA	0	0
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+mz_105.400795778925	105.400795778925	0	0	0	NA	0	0
+mz_105.421878046308	105.421878046308	1.11468120095098e-34	0	2.42149649618877e-34	217.236685621224	1.00321308085589e-33	3
+mz_105.442964530565	105.442964530565	0	0	0	NA	0	0
+mz_105.464055232542	105.464055232542	0	0	0	NA	0	0
+mz_105.48515015308	105.48515015308	0	0	0	NA	0	0
+mz_105.506249293025	105.506249293025	4.50530972121745e-35	0	1.00285020053898e-34	222.592954223796	4.0547787490957e-34	3
+mz_105.52735265322	105.52735265322	0	0	0	NA	0	0
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+mz_105.569572037736	105.569572037736	0	0	0	NA	0	0
+mz_105.590688063746	105.590688063746	5.96084722405912e-36	0	1.31085277434266e-35	219.910480015627	5.36476250165321e-35	2
+mz_105.611808313383	105.611808313383	0	0	0	NA	0	0
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+mz_105.71747294556	105.71747294556	0	0	0	NA	0	0
+mz_105.73861855471	105.73861855471	0	0	0	NA	0	0
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+mz_105.823243295219	105.823243295219	1.60303328374475e-39	0	4.80909985123426e-39	300	1.44272995537028e-38	1
+mz_105.844410060554	105.844410060554	0	0	0	NA	0	0
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+mz_105.886756293401	105.886756293401	0	0	0	NA	0	0
+mz_105.907935762607	105.907935762607	2.89255406206611e-39	0	8.67766218619834e-39	300	2.6032986558595e-38	1
+mz_105.92911946813	105.92911946813	0	0	0	NA	0	0
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+mz_105.992696011079	105.992696011079	5.56497814837144e-39	0	1.25207401637497e-38	224.991721978529	5.0084803335343e-38	2
+mz_106.013896670347	106.013896670347	0	0	0	NA	0	0
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+mz_107.530033100715	107.530033100715	0	0	0	NA	0	0
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+mz_107.594570480068	107.594570480068	0	0	0	NA	0	0
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+mz_107.745308371146	107.745308371146	0.0451845013433033	0.0145305972546339	0.0960829340151598	212.645777110917	0.406660512089729	6
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+mz_107.831539105826	107.831539105826	0.2904042750597	0.222155973315239	0.300801647725099	103.580309781343	2.6136384755373	7
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+mz_107.917838852694	107.917838852694	0.677628656642305	0.645754098892212	0.69435584081479	102.468488309714	6.09865790978074	7
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+mz_108.004207666983	108.004207666983	0.462465088193615	0.191638588905334	0.481923595273367	104.207562381791	4.16218579374254	8
+mz_108.025810668817	108.025810668817	0	0	0	NA	0	0
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+mz_108.09064560397	108.09064560397	0.363582380012506	0.209630846977234	0.391311356441046	107.626600724597	3.27224142011255	8
+mz_108.11226589512	108.11226589512	0	0	0	NA	0	0
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+mz_108.177152718974	108.177152718974	0.281980810686946	0.261365801095963	0.267462812033001	94.8514231806849	2.53782729618251	7
+mz_108.198790313277	108.198790313277	0	0	0	NA	0	0
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+mz_108.242078486604	108.242078486604	0.146820166872607	0.0638069957494736	0.18542870405459	126.296480929274	1.32138150185347	7
+mz_108.26372906736	108.26372906736	0	0	0	NA	0	0
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+mz_108.328706796386	108.328706796386	0.0664099469455929	0.00294358935207129	0.125142825996945	188.439882506561	0.597689522510336	7
+mz_108.350374704536	108.350374704536	0	0	0	NA	0	0
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+mz_108.415404436544	108.415404436544	0.014166781254466	0	0.0314794042096721	222.205761804562	0.127501031290194	4
+mz_108.437089685957	108.437089685957	0	0	0	NA	0	0
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+mz_108.502171462566	108.502171462566	0.0179061294824123	0	0.0506734730255568	282.99512228664	0.161155165341711	4
+mz_108.523874067119	108.523874067119	0	0	0	NA	0	0
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+mz_108.589007929981	108.589007929981	0.0387549723815381	0	0.116263858022886	299.997267133316	0.348794751433843	2
+mz_108.610727903564	108.610727903564	0	0	0	NA	0	0
+mz_108.632452221577	108.632452221577	0	0	0	NA	0	0
+mz_108.654180884887	108.654180884887	0	0	0	NA	0	0
+mz_108.675913894365	108.675913894365	0.0754049064861546	2.30682253459236e-05	0.156301941323529	207.283515897243	0.678644158375391	6
+mz_108.69765125088	108.69765125088	0	0	0	NA	0	0
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+mz_108.741139008497	108.741139008497	0.065792034268169	9.70692508417415e-06	0.131803970473264	200.334237935293	0.592128308413521	6
+mz_108.762889411339	108.762889411339	0	0	0	NA	0	0
+mz_108.784644164696	108.784644164696	0	0	0	NA	0	0
+mz_108.80640326944	108.80640326944	0	0	0	NA	0	0
+mz_108.828166726439	108.828166726439	0.0352439433829737	1.29300224216422e-06	0.0885623683686323	251.283936664751	0.317195490446763	8
+mz_108.849934536566	108.849934536566	0	0	0	NA	0	0
+mz_108.871706700689	108.871706700689	0	0	0	NA	0	0
+mz_108.893483219682	108.893483219682	0	0	0	NA	0	0
+mz_108.915264094413	108.915264094413	0.0824247508650088	0	0.241164258550701	292.587185305137	0.741822757785079	4
+mz_108.937049325755	108.937049325755	0	0	0	NA	0	0
+mz_108.958838914579	108.958838914579	0	0	0	NA	0	0
+mz_108.980632861757	108.980632861757	0	0	0	NA	0	0
+mz_109.00243116816	109.00243116816	0.186506078262335	2.63164934288795e-10	0.423675560377822	227.164478672855	1.67855470436102	5
+mz_109.02423383466	109.02423383466	0	0	0	NA	0	0
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+mz_109.089668003466	109.089668003466	0.209487537597185	0	0.451488476549999	215.520446575752	1.88538783837466	4
+mz_109.111488119079	109.111488119079	0	0	0	NA	0	0
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+mz_109.176974656165	109.176974656165	0.0746933308247549	4.91029217286609e-10	0.169887595214059	227.446805943957	0.672239977422795	6
+mz_109.198812234854	109.198812234854	0	0	0	NA	0	0
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+mz_109.242500496964	109.242500496964	0.00871699927346048	1.20059229224978e-09	0.0216928305392562	248.856628969806	0.0784529934611443	6
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+mz_109.329929464577	109.329929464577	9.44859747559818e-07	0	2.83428985164275e-06	299.969372064219	8.50373772803836e-06	4
+mz_109.351797637287	109.351797637287	0	0	0	NA	0	0
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+mz_109.417428403349	109.417428403349	8.5692467170476e-08	1.17713063146722e-13	2.56549438636921e-07	299.383886481577	7.71232204534284e-07	5
+mz_109.439314077597	109.439314077597	0	0	0	NA	0	0
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+mz_109.50499736928	109.50499736928	4.41309842563943e-11	0	1.32337736437225e-10	299.874880805656	3.97178858307549e-10	3
+mz_109.526900559073	109.526900559073	0	0	0	NA	0	0
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+mz_109.592636418413	109.592636418413	9.61709970724166e-06	4.73959403218512e-15	1.90852334517756e-05	198.451030276877	8.65538973651749e-05	5
+mz_109.614557137768	109.614557137768	0	0	0	NA	0	0
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+mz_109.658411731104	109.658411731104	9.63289575366548e-06	0	2.13979327454023e-05	222.133959430216	8.66960617829893e-05	3
+mz_109.680345606837	109.680345606837	0	0	0	NA	0	0
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+mz_109.746173560832	109.746173560832	1.97093500413333e-06	1.13450989867783e-13	4.62997596771097e-06	234.912666221933	1.77384150372e-05	6
+mz_109.768124990688	109.768124990688	0	0	0	NA	0	0
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+mz_109.834005628116	109.834005628116	0.001319497574437	4.26110901663272e-14	0.00395837901320747	299.991382318108	0.011875478169933	6
+mz_109.855974626142	109.855974626142	0	0	0	NA	0	0
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+mz_109.921907989168	109.921907989168	0.0260201610025523	4.72384980727803e-15	0.0780604829305128	299.999999703522	0.23418144902297	7
+mz_109.943894569424	109.943894569424	0	0	0	NA	0	0
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+mz_109.987880924083	109.987880924083	0	0	0	NA	0	0
+mz_110.009880700245	110.009880700245	0.0307789378696081	0	0.092336813608803	299.999999999931	0.277010440826473	3
+mz_110.031884876803	110.031884876803	0	0	0	NA	0	0
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+mz_110.075906434625	110.075906434625	0.00769688602950939	0	0.0230906580885248	299.999999999956	0.0692719742655845	3
+mz_110.09792381765	110.09792381765	0	0	0	NA	0	0
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+mz_110.164002393752	110.164002393752	0.000378455800273193	0	0.00113536412084357	299.999133326533	0.00340610220245874	3
+mz_110.186037397731	110.186037397731	0	0	0	NA	0	0
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+mz_110.252168857844	110.252168857844	3.25616603823246e-10	3.96971461948742e-18	7.43699640910299e-10	228.397333605875	2.93054943440921e-09	5
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+mz_110.340405883329	110.340405883329	3.31311081086509e-11	5.47189487780872e-18	8.41559533254952e-11	254.008870000702	2.98179972977858e-10	6
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+mz_110.406629992325	110.406629992325	4.07363380575362e-15	0	1.22196964924263e-14	299.970421375802	3.66627042517826e-14	4
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+mz_110.494990636159	110.494990636159	2.65824241503698e-06	6.31539311428452e-21	7.97472724407936e-06	299.999999961193	2.39241817353328e-05	6
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+mz_110.58342199679	110.58342199679	1.15851233001921e-06	0	3.47553699005699e-06	299.999999999945	1.04266109701729e-05	3
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+mz_110.760497094878	110.760497094878	4.35489288101181e-14	0	9.71631799247441e-14	223.11267482237	3.91940359291063e-13	2
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+mz_110.826973334234	110.826973334234	8.18128728186664e-15	5.48538633496334e-22	1.93470284004262e-14	236.47902504668	7.36315855367997e-14	6
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+mz_110.915670387288	110.915670387288	9.39717509307039e-18	1.66261586561829e-22	2.62915351101877e-17	279.781262451686	8.45745758376335e-17	5
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+mz_111.004438426375	111.004438426375	7.19114953702087e-11	1.81849935588321e-23	2.15734485796182e-10	299.999999562735	6.47203458331878e-10	7
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+mz_117.257243834067	117.257243834067	7.63952474182272e-11	0	2.29185723915148e-10	299.999975993882	6.87557226764045e-10	4
+mz_117.280697628214	117.280697628214	0	0	0	NA	0	0
+mz_117.304156113588	117.304156113588	0	0	0	NA	0	0
+mz_117.327619291128	117.327619291128	1.14027115214939e-11	1.16631697092007e-17	3.42081027163823e-11	299.999720697141	1.02624403693445e-10	7
+mz_117.351087161774	117.351087161774	0	0	0	NA	0	0
+mz_117.374559726462	117.374559726462	0	0	0	NA	0	0
+mz_117.398036986134	117.398036986134	0	0	0	NA	0	0
+mz_117.421518941726	117.421518941726	8.93122569851425e-15	2.13197365643295e-18	2.67821042372032e-14	299.870422507165	8.03810312866283e-14	7
+mz_117.44500559418	117.44500559418	0	0	0	NA	0	0
+mz_117.468496944434	117.468496944434	0	0	0	NA	0	0
+mz_117.491992993428	117.491992993428	5.09688709437055e-15	0	1.52892396470754e-14	299.972107758914	4.58719838493349e-14	4
+mz_117.515493742101	117.515493742101	0	0	0	NA	0	0
+mz_117.538999191395	117.538999191395	0	0	0	NA	0	0
+mz_117.562509342248	117.562509342248	0	0	0	NA	0	0
+mz_117.586024195602	117.586024195602	8.43763117733583e-16	0	2.53128935320075e-15	300	7.59386805960225e-15	1
+mz_117.609543752397	117.609543752397	0	0	0	NA	0	0
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+mz_117.656596980073	117.656596980073	1.84557618362033e-15	0	5.53672855086098e-15	300	1.6610185652583e-14	1
+mz_117.680130652836	117.680130652836	0	0	0	NA	0	0
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+mz_117.72721212092	117.72721212092	0	0	0	NA	0	0
+mz_117.750759918124	117.750759918124	9.05717054470775e-15	0	2.71715113570118e-14	299.999996940419	8.15145349023698e-14	2
+mz_117.774312425358	117.774312425358	0	0	0	NA	0	0
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+mz_117.844998216666	117.844998216666	2.22568166111627e-15	5.48321337026825e-22	6.67704305354801e-15	299.999913293943	2.00311349500465e-14	6
+mz_117.868569573445	117.868569573445	0	0	0	NA	0	0
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+mz_117.915726432174	117.915726432174	1.01309326975984e-16	3.86219432950888e-22	3.03926477628695e-16	299.998516129461	9.11783942783856e-16	7
+mz_117.939311936011	117.939311936011	0	0	0	NA	0	0
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+mz_118.010096756731	118.010096756731	5.77783879774056e-19	2.68473315863793e-23	1.73304730144328e-18	299.947326692637	5.20005491796651e-18	6
+mz_118.033701136521	118.033701136521	0	0	0	NA	0	0
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+mz_118.080924061088	118.080924061088	1.55491165193014e-19	0	4.66458820877352e-19	299.990562356599	1.39942048673713e-18	2
+mz_118.104542607755	118.104542607755	0	0	0	NA	0	0
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+mz_118.19906404569	118.19906404569	0	0	0	NA	0	0
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+mz_118.246353128652	118.246353128652	7.94755409277217e-19	0	2.38426622442494e-18	299.99999957135	7.15279868349495e-18	2
+mz_118.270004764442	118.270004764442	0	0	0	NA	0	0
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+mz_118.317322229367	118.317322229367	0	0	0	NA	0	0
+mz_118.340988060396	118.340988060396	3.37600606025897e-19	0	1.0128017237542e-18	299.999972060627	3.03840545423308e-18	4
+mz_118.364658625065	118.364658625065	0	0	0	NA	0	0
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+mz_118.412013959108	118.412013959108	4.53599562295965e-20	5.20084901455733e-26	1.36079715418557e-19	299.999662102337	4.08239606066368e-19	7
+mz_118.435698730377	118.435698730377	0	0	0	NA	0	0
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+mz_118.506781472542	118.506781472542	4.63879527519541e-23	8.65320863273569e-27	1.39113469614913e-22	299.891375587928	4.17491574767587e-22	7
+mz_118.530485199209	118.530485199209	0	0	0	NA	0	0
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+mz_118.577906877151	118.577906877151	0.00124689771069421	0	0.00374069313208262	300	0.0112220793962479	4
+mz_118.601624830321	118.601624830321	0	0	0	NA	0	0
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+mz_118.67280715802	118.67280715802	0.0322644611199697	0	0.0967933833599091	300	0.290380150079727	1
+mz_118.696544093145	118.696544093145	0	0	0	NA	0	0
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+mz_118.76778338949	118.76778338949	0	0	0	NA	0	0
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+mz_118.815300005694	118.815300005694	0	0	0	NA	0	0
+mz_118.839065442239	118.839065442239	0.00419100663728184	1.92703102994565e-31	0.0125730199118455	300	0.0377190597355366	5
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+mz_118.910390277052	118.910390277052	9.41114423862837e-24	3.00949838002607e-30	2.82334233127465e-23	299.999900085066	8.47002981476554e-23	6
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+mz_119.005556651065	119.005556651065	2.55724793559063e-25	1.65013790482556e-30	7.67167593786122e-25	299.99734601758	2.30152314203156e-24	7
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+mz_119.076981410579	119.076981410579	3.7442094483531e-31	8.16291782949004e-32	7.655125110239e-31	204.452374148197	3.36978850351779e-30	5
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+mz_121.701361422839	121.701361422839	0	0	0	NA	0	0
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+mz_121.920621148684	121.920621148684	0.0362869085804443	3.91497091823369e-26	0.108854372871449	299.982492667101	0.326582177223999	5
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+mz_126.415005209751	126.415005209751	2.90629372419933e-11	0	8.718881172598e-11	300	2.6156643517794e-10	3
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+mz_126.490876972382	126.490876972382	9.32062481425104e-15	0	2.79618744427531e-14	300	8.38856233282594e-14	3
+mz_126.516177677847	126.516177677847	0	0	0	NA	0	0
+mz_126.541483443959	126.541483443959	0	0	0	NA	0	0
+mz_126.566794271731	126.566794271731	0	0	0	NA	0	0
+mz_126.592110162174	126.592110162174	7.06660764939879e-15	0	2.11998229481964e-14	300	6.35994688445891e-14	2
+mz_126.617431116302	126.617431116302	0	0	0	NA	0	0
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+mz_126.668088219663	126.668088219663	2.69027014526226e-14	4.88923647456158e-31	5.01484308840034e-14	186.406673591193	2.42124313073603e-13	5
+mz_126.693424370922	126.693424370922	0	0	0	NA	0	0
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+mz_126.744111877665	126.744111877665	0.00331583929559462	1.42318632594803e-38	0.0099475178867546	299.999999999118	0.0298425536603515	5
+mz_126.769463235176	126.769463235176	0	0	0	NA	0	0
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+mz_126.820181163549	126.820181163549	0	0	0	NA	0	0
+mz_126.845547736439	126.845547736439	0.0378294355339639	2.30375505638085e-22	0.113488306601836	299.999999999853	0.340464919805675	6
+mz_126.87091938315	126.87091938315	0	0	0	NA	0	0
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+mz_126.9216779021	126.9216779021	0.0264900144603567	0	0.0794700433810533	299.999999999937	0.23841013014321	4
+mz_126.947064776368	126.947064776368	0	0	0	NA	0	0
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+mz_126.997853759567	126.997853759567	0.00477555973662316	0	0.0143266792098679	299.999999999968	0.0429800376296084	3
+mz_127.02325587053	127.02325587053	0	0	0	NA	0	0
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+mz_127.074075336263	127.074075336263	0.0260865191618601	0	0.0782595574855804	300	0.234778672456741	2
+mz_127.099492693066	127.099492693066	0	0	0	NA	0	0
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+mz_127.175775271421	127.175775271421	0.0611488885349698	0	0.183446665604909	300	0.550339996814728	4
+mz_127.201212970246	127.201212970246	0	0	0	NA	0	0
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+mz_127.252103633057	127.252103633057	0.0215288996696472	8.11573381647731e-26	0.0645866990089417	300	0.193760097026825	5
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+mz_127.404897816101	127.404897816101	2.87815297876242e-06	0	8.63445893628498e-06	299.999999999921	2.59033768088618e-05	4
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+mz_127.506862515135	127.506862515135	8.41112321520913e-07	0	2.52333696456233e-06	299.999999999952	7.57001089368822e-06	3
+mz_127.532366438031	127.532366438031	0	0	0	NA	0	0
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+mz_127.583389588726	127.583389588726	6.64984377686375e-08	0	1.99495313305912e-07	300	5.98485939917737e-07	2
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+mz_127.659962592338	127.659962592338	3.32571855526314e-06	0	9.97715566578942e-06	300	2.99314669973683e-05	2
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+mz_127.762131424837	127.762131424837	2.83161918762037e-06	2.36638353990023e-30	8.49485756286109e-06	300	2.54845726885833e-05	5
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+mz_127.838811705731	127.838811705731	5.53472798653982e-07	0	1.66041839596195e-06	300	4.98125518788584e-06	4
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+mz_127.915538008599	127.915538008599	2.09799807156781e-10	9.74760070588865e-31	6.29399421470083e-10	299.999999999876	1.88819826441103e-09	6
+mz_127.941123674768	127.941123674768	0	0	0	NA	0	0
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+mz_127.992310361063	127.992310361063	1.18576272257898e-10	0	3.55728816773622e-10	299.999999999939	1.06718645032108e-09	3
+mz_128.017911383237	128.017911383237	0	0	0	NA	0	0
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+mz_128.06912879076	128.06912879076	0	0	0	NA	0	0
+mz_128.094745178157	128.094745178157	1.95238624650050e-11	0	5.85715873950096e-11	299.999999999972	1.75714762185045e-10	2
+mz_128.120366689344	128.120366689344	0	0	0	NA	0	0
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+mz_128.171625087186	128.171625087186	3.5312334683457e-27	0	1.05937004050371e-26	300	3.17811012151113e-26	1
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+mz_128.248551138003	128.248551138003	2.93925871296273e-10	0	8.8177761388882e-10	300	2.64533284166646e-09	4
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+mz_128.325523358299	128.325523358299	9.35373568723542e-11	4.00410707019259e-34	2.80612070617063e-10	300	8.41836211851188e-10	5
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+mz_128.428224852448	128.428224852448	8.74920969007321e-12	1.53063610458403e-34	2.62476290702196e-11	300	7.87428872106589e-11	5
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+mz_128.505304909321	128.505304909321	1.34750850042293e-14	0	4.04252550126779e-14	299.999999999924	1.21275765038064e-13	3
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+mz_128.582431228106	128.582431228106	0.0124125232299205	0	0.0372375696897493	299.999999999902	0.111712709069284	3
+mz_128.608150286257	128.608150286257	0	0	0	NA	0	0
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+mz_128.659603836567	128.659603836567	0.0375653836462235	0	0.11269615093867	299.999999999998	0.338088452816012	3
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+mz_128.762572702034	128.762572702034	0.0323221290665351	1.27394096826863e-30	0.0640185495545053	198.064148010557	0.290899161598816	5
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+mz_128.839853427812	128.839853427812	0.137447772547615	2.54010712286136e-30	0.271458342153441	197.499266173557	1.23702995292854	6
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+mz_128.91718053594	128.91718053594	0.256689150300293	0.0732187926769257	0.279535684505456	108.900467424679	2.31020235270264	7
+mz_128.942966550648	128.942966550648	0	0	0	NA	0	0
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+mz_128.994554054253	128.994554054253	0.374223937590917	0.159169167280197	0.429592933186089	114.795685158895	3.36801543831825	7
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+mz_129.071974010608	129.071974010608	0.32966128224507	0.0108216423541307	0.438786355331805	133.102180621142	2.96695154020563	7
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+mz_129.822766656324	129.822766656324	0.017865805226031	0	0.0535974154630813	299.999998796518	0.160792247034279	3
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+mz_130.082672009221	130.082672009221	0.00176385674648997	6.08401329316166e-10	0.00352989021947351	200.123407215348	0.0158747107184097	6
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+mz_130.238864913152	130.238864913152	0.0360267860438624	0	0.108080357210852	299.999997444305	0.324241074394761	4
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+mz_130.996445191231	130.996445191231	1.50406454647879e-10	0	4.51219357452434e-10	299.999995684226	1.35365809183091e-09	4
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+mz_131.075066642685	131.075066642685	4.43064593955268e-11	0	1.32919368926138e-10	299.999979099113	3.98758134559741e-10	4
+mz_131.101284277777	131.101284277777	0	0	0	NA	0	0
+mz_131.127507156921	131.127507156921	0	0	0	NA	0	0
+mz_131.153735281164	131.153735281164	3.56515296082781e-12	0	1.06954531443134e-11	299.999839048421	3.20863766474503e-11	4
+mz_131.179968651558	131.179968651558	0	0	0	NA	0	0
+mz_131.20620726915	131.20620726915	0	0	0	NA	0	0
+mz_131.23245113499	131.23245113499	0	0	0	NA	0	0
+mz_131.258700250129	131.258700250129	4.60804679502559e-11	9.59115015526441e-20	1.38241388895358e-10	299.999967545014	4.14724211552303e-10	6
+mz_131.284954615615	131.284954615615	0	0	0	NA	0	0
+mz_131.3112142325	131.3112142325	0	0	0	NA	0	0
+mz_131.337479101834	131.337479101834	1.66757411518794e-10	0	5.0027223060989e-10	299.999997633393	1.50081670366915e-09	4
+mz_131.363749224666	131.363749224666	0	0	0	NA	0	0
+mz_131.390024602049	131.390024602049	0	0	0	NA	0	0
+mz_131.416305235033	131.416305235033	4.03514599045403e-11	0	1.21054379454704e-10	299.999999358346	3.63163139140862e-10	4
+mz_131.442591124669	131.442591124669	0	0	0	NA	0	0
+mz_131.468882272008	131.468882272008	0	0	0	NA	0	0
+mz_131.495178678103	131.495178678103	1.71539683138077e-12	0	5.10966788964328e-12	297.870894720633	1.54385714824269e-11	3
+mz_131.521480344006	131.521480344006	0	0	0	NA	0	0
+mz_131.547787270767	131.547787270767	0	0	0	NA	0	0
+mz_131.57409945944	131.57409945944	6.22621005689613e-15	0	1.86786292819447e-14	299.999985725767	5.60358905120652e-14	4
+mz_131.600416911077	131.600416911077	0	0	0	NA	0	0
+mz_131.626739626731	131.626739626731	0	0	0	NA	0	0
+mz_131.653067607454	131.653067607454	0	0	0	NA	0	0
+mz_131.6794008543	131.6794008543	1.0336689419684e-15	0	3.1010065008499e-15	299.99996855325	9.30302047771557e-15	4
+mz_131.705739368323	131.705739368323	0	0	0	NA	0	0
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+mz_131.75843220211	131.75843220211	3.72097598084702e-22	4.36647038151005e-23	5.68951410245094e-22	152.903811573538	3.34887838276232e-21	5
+mz_131.784786523983	131.784786523983	0	0	0	NA	0	0
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+mz_131.837510982957	131.837510982957	1.48330995954504e-14	0	4.44992982066948e-14	299.999996092142	1.33497896359054e-13	4
+mz_131.863881122167	131.863881122167	0	0	0	NA	0	0
+mz_131.890256535933	131.890256535933	0	0	0	NA	0	0
+mz_131.916637225309	131.916637225309	6.16279641494186e-15	0	1.84883891593783e-14	299.999998613498	5.54651677344767e-14	4
+mz_131.943023191351	131.943023191351	0	0	0	NA	0	0
+mz_131.969414435114	131.969414435114	0	0	0	NA	0	0
+mz_131.995810957653	131.995810957653	8.11187454074218e-16	0	2.43356236222265e-15	300	7.30068708666796e-15	2
+mz_132.022212760025	132.022212760025	0	0	0	NA	0	0
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+mz_132.07503220849	132.07503220849	7.04836385159914e-19	0	2.11450911155243e-18	299.99999376773	6.34352746643923e-18	3
+mz_132.101449856697	132.101449856697	0	0	0	NA	0	0
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+mz_132.154301006341	132.154301006341	1.90202037418725e-19	0	5.70606070129136e-19	299.999977851426	1.71181833676853e-18	3
+mz_132.180734509892	132.180734509892	0	0	0	NA	0	0
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+mz_132.233617379741	132.233617379741	0	0	0	NA	0	0
+mz_132.260066748154	132.260066748154	1.22405417375539e-20	8.82214119262163e-27	3.67215941706258e-20	299.999746399821	1.10164875637985e-19	5
+mz_132.28652140697	132.28652140697	0	0	0	NA	0	0
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+mz_132.339446600042	132.339446600042	4.97646950063059e-19	1.68434213475765e-28	1.49294078106169e-18	299.999986109132	4.47882255056753e-18	5
+mz_132.365917136416	132.365917136416	0	0	0	NA	0	0
+mz_132.392392967426	132.392392967426	0	0	0	NA	0	0
+mz_132.418874094132	132.418874094132	7.65336045442248e-19	0	2.29600811952919e-18	299.999997805205	6.88802440898024e-18	4
+mz_132.445360517593	132.445360517593	0	0	0	NA	0	0
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+mz_132.498349259019	132.498349259019	1.70372231159741e-19	0	5.11116692626421e-19	299.999999499448	1.53335008043767e-18	3
+mz_132.524851579103	132.524851579103	0	0	0	NA	0	0
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+mz_132.577872123313	132.577872123313	4.08086382930383e-21	0	1.20533470791808e-20	295.36263848424	3.67277744637344e-20	2
+mz_132.60439034956	132.60439034956	0	0	0	NA	0	0
+mz_132.630913879983	132.630913879983	0	0	0	NA	0	0
+mz_132.657442715643	132.657442715643	2.77068802550608e-23	0	8.31206364840297e-23	299.999984548413	2.49361922295547e-22	3
+mz_132.6839768576	132.6839768576	0	0	0	NA	0	0
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+mz_132.737061064654	132.737061064654	4.17886455621231e-24	0	1.25365920514933e-23	299.999961301841	3.76097810059108e-23	4
+mz_132.763611131873	132.763611131873	0	0	0	NA	0	0
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+mz_132.816727199008	132.816727199008	0	0	0	NA	0	0
+mz_132.843293201048	132.843293201048	0.000621454790234566	2.14611625811829e-31	0.0018643643707037	300	0.00559309311211109	6
+mz_132.86986451682	132.86986451682	0	0	0	NA	0	0
+mz_132.896441147387	132.896441147387	0	0	0	NA	0	0
+mz_132.923023093811	132.923023093811	0.0396364596154955	7.29711628159951e-31	0.118909378846486	300	0.356728136539459	5
+mz_132.949610357156	132.949610357156	0	0	0	NA	0	0
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+mz_133.002800838863	133.002800838863	0.0492292874389225	3.3927855576138e-32	0.147687862316767	300	0.443063586950302	5
+mz_133.029404059353	133.029404059353	0	0	0	NA	0	0
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+mz_133.082626464926	133.082626464926	0.0134791466924879	0	0.0404374400774638	300	0.121312320232391	2
+mz_133.109245652137	133.109245652137	0	0	0	NA	0	0
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+mz_133.162500000735	133.162500000735	0.000904785883095529	0	0.00271435764928659	300	0.00814307294785976	3
+mz_133.189135164252	133.189135164252	0	0	0	NA	0	0
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+mz_133.242421475047	133.242421475047	5.63765611082487e-35	0	1.1188322849053e-34	198.456993990292	5.07389049974238e-34	2
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+mz_133.322390916632	133.322390916632	6.94711938192128e-35	4.36670609583111e-35	9.15073797912103e-35	131.719889583794	6.25240744372915e-34	5
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+mz_133.509172981476	133.509172981476	3.87847831007093e-06	1.49315218408908e-35	1.16354349302128e-05	300	3.49063047906384e-05	5
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+mz_133.58930252199	133.58930252199	1.95159676271336e-06	0	5.85479028814007e-06	300	1.75643708644202e-05	4
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+mz_133.696216724343	133.696216724343	0	0	0	NA	0	0
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+mz_133.776458524778	133.776458524778	0	0	0	NA	0	0
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+mz_133.856748484739	133.856748484739	0	0	0	NA	0	0
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+mz_133.91030189428	133.91030189428	0.0443161759111616	0	0.132948527733485	300	0.398845583200455	4
+mz_133.937086633132	133.937086633132	0	0	0	NA	0	0
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+mz_133.99067218436	133.99067218436	0.0114254529492002	1.18836415617834e-38	0.0342763587752007	299.999999366329	0.102829076542801	5
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+mz_136.12453796028	136.12453796028	0	0	0	NA	0	0
+mz_136.151765590635	136.151765590635	0	0	0	NA	0	0
+mz_136.178998667061	136.178998667061	3.50069307080376e-10	0	7.12454129412602e-10	203.518022003861	3.15062376372338e-09	4
+mz_136.206237190646	136.206237190646	0	0	0	NA	0	0
+mz_136.233481162482	136.233481162482	0	0	0	NA	0	0
+mz_136.260730583656	136.260730583656	1.15703903252421e-10	0	2.31682647862041e-10	200.237538535411	1.04133512927179e-09	4
+mz_136.28798545526	136.28798545526	0	0	0	NA	0	0
+mz_136.315245778384	136.315245778384	0	0	0	NA	0	0
+mz_136.342511554117	136.342511554117	1.15222081490149e-11	0	2.7995606371732e-11	242.970843866637	1.03699873341134e-10	3
+mz_136.369782783551	136.369782783551	0	0	0	NA	0	0
+mz_136.397059467776	136.397059467776	0	0	0	NA	0	0
+mz_136.424341607883	136.424341607883	1.31903451143058e-29	0	3.95710353429173e-29	300	1.18713106028752e-28	1
+mz_136.451629204965	136.451629204965	0	0	0	NA	0	0
+mz_136.478922260111	136.478922260111	0	0	0	NA	0	0
+mz_136.506220774415	136.506220774415	0	0	0	NA	0	0
+mz_136.533524748967	136.533524748967	0	0	0	NA	0	0
+mz_136.56083418486	136.56083418486	0	0	0	NA	0	0
+mz_136.588149083187	136.588149083187	9.05309003928688e-23	0	2.71592701178607e-22	300	8.14778103535819e-22	1
+mz_136.61546944504	136.61546944504	0	0	0	NA	0	0
+mz_136.642795271512	136.642795271512	0	0	0	NA	0	0
+mz_136.670126563695	136.670126563695	2.12404730332464e-14	0	5.55748276144244e-14	261.645903683203	1.91164257299217e-13	3
+mz_136.697463322684	136.697463322684	0	0	0	NA	0	0
+mz_136.724805549571	136.724805549571	0	0	0	NA	0	0
+mz_136.752153245451	136.752153245451	1.55530254812205e-14	0	3.08620781906554e-14	198.431348472488	1.39977229330984e-13	4
+mz_136.779506411416	136.779506411416	0	0	0	NA	0	0
+mz_136.806865048562	136.806865048562	0	0	0	NA	0	0
+mz_136.834229157983	136.834229157983	2.88597150613973e-15	0	6.02626976745044e-15	208.812517886262	2.59737435552576e-14	3
+mz_136.861598740773	136.861598740773	0	0	0	NA	0	0
+mz_136.888973798027	136.888973798027	0	0	0	NA	0	0
+mz_136.91635433084	136.91635433084	0.0215709725808767	0	0.0494750173758964	229.359233527363	0.19413875322789	4
+mz_136.943740340307	136.943740340307	0	0	0	NA	0	0
+mz_136.971131827524	136.971131827524	0	0	0	NA	0	0
+mz_136.998528793586	136.998528793586	0.131719069348441	0	0.204034077542566	154.900940730782	1.18547162413597	3
+mz_137.025931239589	137.025931239589	0	0	0	NA	0	0
+mz_137.05333916663	137.05333916663	0	0	0	NA	0	0
+mz_137.080752575804	137.080752575804	0.0933783435159259	0	0.147388477564945	157.840107261924	0.840405091643333	4
+mz_137.108171468208	137.108171468208	0	0	0	NA	0	0
+mz_137.13559584494	137.13559584494	0	0	0	NA	0	0
+mz_137.163025707095	137.163025707095	0.0703934062686231	0	0.18305515920483	260.045889108259	0.633540656417608	4
+mz_137.190461055771	137.190461055771	0	0	0	NA	0	0
+mz_137.217901892066	137.217901892066	0	0	0	NA	0	0
+mz_137.245348217077	137.245348217077	0.0352140035894182	0	0.105642010768255	300	0.316926032304764	3
+mz_137.272800031902	137.272800031902	0	0	0	NA	0	0
+mz_137.300257337639	137.300257337639	0	0	0	NA	0	0
+mz_137.327720135386	137.327720135386	0.00630076436532868	0	0.018902293095986	300	0.0567068792879581	2
+mz_137.355188426242	137.355188426242	0	0	0	NA	0	0
+mz_137.382662211306	137.382662211306	0	0	0	NA	0	0
+mz_137.410141491676	137.410141491676	3.69976432997831e-20	0	1.10992929899349e-19	300	3.32978789698048e-19	1
+mz_137.437626268452	137.437626268452	0	0	0	NA	0	0
+mz_137.465116542733	137.465116542733	0	0	0	NA	0	0
+mz_137.492612315619	137.492612315619	1.77961515469684e-06	0	5.33884546409051e-06	300	1.60165363922715e-05	1
+mz_137.52011358821	137.52011358821	0	0	0	NA	0	0
+mz_137.547620361605	137.547620361605	0	0	0	NA	0	0
+mz_137.575132636904	137.575132636904	5.69659136494415e-06	0	1.13041439566882e-05	198.436981565011	5.12693222844973e-05	2
+mz_137.60265041521	137.60265041521	0	0	0	NA	0	0
+mz_137.630173697621	137.630173697621	0	0	0	NA	0	0
+mz_137.657702485239	137.657702485239	0.00631715053082694	0	0.0189492826616648	299.965665994415	0.0568543547774425	3
+mz_137.685236779166	137.685236779166	0	0	0	NA	0	0
+mz_137.712776580502	137.712776580502	0	0	0	NA	0	0
+mz_137.740321890349	137.740321890349	0.0280863871500543	1.28359102457249e-30	0.0842461433438816	299.95364976559	0.252777484350489	5
+mz_137.767872709809	137.767872709809	0	0	0	NA	0	0
+mz_137.795429039984	137.795429039984	0	0	0	NA	0	0
+mz_137.822990881976	137.822990881976	0.0115348818826533	0	0.034600885821039	299.967404721096	0.10381393694388	4
+mz_137.850558236888	137.850558236888	0	0	0	NA	0	0
+mz_137.878131105822	137.878131105822	0	0	0	NA	0	0
+mz_137.905709489882	137.905709489882	0.0073795591364261	0	0.0176753420006834	239.517587350666	0.0664160322278349	4
+mz_137.93329339017	137.93329339017	0	0	0	NA	0	0
+mz_137.96088280779	137.96088280779	0	0	0	NA	0	0
+mz_137.988477743845	137.988477743845	0.0903909494065576	0	0.266661427342376	295.008990494164	0.813518544659019	3
+mz_138.016078199439	138.016078199439	0	0	0	NA	0	0
+mz_138.043684175677	138.043684175677	0	0	0	NA	0	0
+mz_138.071295673662	138.071295673662	0.109387507041295	0	0.217102494642012	198.471014208279	0.984487563371658	2
+mz_138.098912694498	138.098912694498	0	0	0	NA	0	0
+mz_138.126535239292	138.126535239292	0	0	0	NA	0	0
+mz_138.154163309147	138.154163309147	0.106413908302784	0	0.290266657607535	272.77135314082	0.957725174725056	3
+mz_138.181796905168	138.181796905168	0	0	0	NA	0	0
+mz_138.209436028461	138.209436028461	0	0	0	NA	0	0
+mz_138.237080680132	138.237080680132	0.0520080813706184	0	0.156020794505456	299.993367172355	0.468072732335566	4
+mz_138.264730861286	138.264730861286	0	0	0	NA	0	0
+mz_138.29238657303	138.29238657303	0	0	0	NA	0	0
+mz_138.320047816469	138.320047816469	0.00989499300510847	3.18632207881026e-35	0.0296801141405135	299.950834984831	0.0890549370459762	5
+mz_138.34771459271	138.34771459271	0	0	0	NA	0	0
+mz_138.375386902859	138.375386902859	0	0	0	NA	0	0
+mz_138.403064748024	138.403064748024	3.16517330923675e-07	0	9.49465154456039e-07	299.972564435972	2.84865597831307e-06	3
+mz_138.430748129312	138.430748129312	0	0	0	NA	0	0
+mz_138.45843704783	138.45843704783	0	0	0	NA	0	0
+mz_138.486131504685	138.486131504685	0	0	0	NA	0	0
+mz_138.513831500986	138.513831500986	6.45879123024113e-09	0	1.93763736907234e-08	300	5.81291210721702e-08	2
+mz_138.54153703784	138.54153703784	0	0	0	NA	0	0
+mz_138.569248116355	138.569248116355	0	0	0	NA	0	0
+mz_138.59696473764	138.59696473764	6.39410589226625e-06	0	1.91823176767987e-05	300	5.75469530303963e-05	1
+mz_138.624686902805	138.624686902805	0	0	0	NA	0	0
+mz_138.652414612956	138.652414612956	0	0	0	NA	0	0
+mz_138.680147869204	138.680147869204	0.000171457387093849	0	0.000508741327913774	296.715899231165	0.00154311648384464	2
+mz_138.707886672659	138.707886672659	0	0	0	NA	0	0
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+mz_138.763380925623	138.763380925623	0.0138534139293445	0	0.0415414005522876	299.863995720895	0.124680725364101	4
+mz_138.791136377354	138.791136377354	0	0	0	NA	0	0
+mz_138.818897380729	138.818897380729	0	0	0	NA	0	0
+mz_138.846663936861	138.846663936861	0.0293139415193144	1.52076073962491e-30	0.0879361035926766	299.980483807465	0.263825473673829	5
+mz_138.87443604686	138.87443604686	0	0	0	NA	0	0
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+mz_138.9299969329	138.9299969329	0.00949744352775669	1.45969136307144e-30	0.0284918231214022	299.994656858276	0.0854769917498102	5
+mz_138.957785711164	138.957785711164	0	0	0	NA	0	0
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+mz_139.013379943739	139.013379943739	0.000915844309646669	0	0.00274753290943102	299.999997869836	0.00824259878682002	4
+mz_139.041185400274	139.041185400274	0	0	0	NA	0	0
+mz_139.068996418456	139.068996418456	0	0	0	NA	0	0
+mz_139.096812999397	139.096812999397	5.27721126057183e-10	0	1.58316337817155e-09	300	4.74949013451464e-09	2
+mz_139.124635144212	139.124635144212	0	0	0	NA	0	0
+mz_139.152462854012	139.152462854012	0	0	0	NA	0	0
+mz_139.18029612991	139.18029612991	2.47146944884788e-10	0	7.41440834654365e-10	300	2.22432250396309e-09	1
+mz_139.20813497302	139.20813497302	0	0	0	NA	0	0
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+mz_139.263829365331	139.263829365331	4.06486585132389e-10	0	1.10314822667558e-09	271.386133521797	3.6583792661915e-09	2
+mz_139.291684916759	139.291684916759	0	0	0	NA	0	0
+mz_139.319546039855	139.319546039855	1.83980704365198e-06	0	5.51863225538044e-06	299.957121830889	1.65582633928678e-05	4
+mz_139.347412735733	139.347412735733	0	0	0	NA	0	0
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+mz_139.403162850292	139.403162850292	1.28620680122917e-06	1.48319767548303e-34	3.85848295715212e-06	299.989313807449	1.15758612110625e-05	5
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+mz_139.48682984587	139.48682984587	2.34351118009193e-07	0	7.03053349559441e-07	299.999998093399	2.10916006208274e-06	4
+mz_139.514730001855	139.514730001855	0	0	0	NA	0	0
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+mz_139.738132244738	139.738132244738	7.12635923579355e-15	0	2.13790777073807e-14	300	6.4137233122142e-14	1
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+mz_139.905918655703	139.905918655703	1.38958042479937e-10	0	4.16849481472002e-10	299.982263734169	1.25062238231943e-09	4
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+mz_139.989887395279	139.989887395279	4.10465049257563e-11	0	1.2313771675937e-10	299.995619559078	3.69418544331807e-10	4
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+mz_140.073906531216	140.073906531216	3.32277186349843e-12	0	9.96831551667115e-12	299.999997778236	2.99049467714859e-11	3
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+mz_140.326266619756	140.326266619756	2.10776557244389e-18	0	5.85708469854049e-18	277.881220526313	1.8969890151995e-17	2
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+mz_140.41048764379	140.41048764379	9.99045188536069e-15	0	2.99678332037903e-14	299.964741812161	8.99140669682462e-14	4
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+mz_140.4947592156	140.4947592156	5.76167970801231e-15	0	1.72844797523692e-14	299.990291517472	5.18551173721108e-14	4
+mz_140.52286097762	140.52286097762	0	0	0	NA	0	0
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+mz_140.579081365526	140.579081365526	9.59219454932721e-16	0	2.87765834627856e-15	299.999998069305	8.63297509439449e-15	3
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+mz_140.776029911908	140.776029911908	0	0	0	NA	0	0
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+mz_140.916876353774	140.916876353774	0.0204882787333594	0	0.0614648362000783	300	0.184394508600235	4
+mz_140.945062547664	140.945062547664	0	0	0	NA	0	0
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+mz_141.001451849979	141.001451849979	0.038473109404246	3.44220368101573e-30	0.115419328212738	300	0.346257984638214	5
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+mz_141.08607810671	141.08607810671	0.0124096613791254	7.73544448928668e-31	0.0372289841373762	300	0.111686952412128	5
+mz_141.114298144335	141.114298144335	0	0	0	NA	0	0
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+mz_141.17075515443	141.17075515443	0.00118778242419163	0	0.0035633472725749	300	0.0106900418177247	4
+mz_141.198992129158	141.198992129158	0	0	0	NA	0	0
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+mz_141.764919199132	141.764919199132	0	0	0	NA	0	0
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+mz_146.433322342913	146.433322342913	0	0	0	NA	0	0
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+mz_146.491907388273	146.491907388273	2.16377889771995e-11	2.84307442393916e-26	5.51820703043614e-11	255.026381681181	1.94740100794796e-10	5
+mz_146.521208699882	146.521208699882	0	0	0	NA	0	0
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+mz_146.579828906817	146.579828906817	1.33704971404976e-14	2.62840894194146e-30	4.0111491421468e-14	299.999999999815	1.20334474264478e-13	5
+mz_146.609147804488	146.609147804488	0	0	0	NA	0	0
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+mz_146.667803194102	146.667803194102	2.85471655508053e-15	0	8.56414966522185e-15	299.999999999309	2.56924489957247e-14	4
+mz_146.69713968839	146.69713968839	0	0	0	NA	0	0
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+mz_146.755830281797	146.755830281797	1.86055962871642e-10	7.51250505023656e-32	5.58167756593122e-10	299.999929041884	1.67450366584478e-09	5
+mz_146.785184383263	146.785184383263	0	0	0	NA	0	0
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+mz_146.843910201593	146.843910201593	9.34438073130996e-11	0	2.80258324319951e-10	299.921773714653	8.40994265817897e-10	4
+mz_146.873281920805	146.873281920805	0	0	0	NA	0	0
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+mz_147.079048519191	147.079048519191	2.8501711985278e-16	1.73655837844162e-34	8.50636203472045e-16	298.45091547884	2.56515407867502e-15	5
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+mz_147.757170629739	147.757170629739	1.19039895952971e-23	0	3.57119687858024e-23	299.999999999254	1.07135906357674e-22	3
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+mz_147.993771333624	147.993771333624	5.72382919080935e-20	1.44200562419407e-38	1.71412561270975e-19	299.471831804851	5.15144627172842e-19	5
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+mz_151.922449103554	151.922449103554	1.33455042727292	1.22995173931122	0.813375463459847	60.9475256114479	12.0109538454562	9
+mz_151.952836632127	151.952836632127	0	0	0	NA	0	0
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+mz_152.013629924831	152.013629924831	1.75900871223874	1.46032786369324	0.879182439437521	49.9816989717216	15.8310784101486	9
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+mz_152.16571958742	152.16571958742	0.951759610739019	0.535240471363068	1.04673516315896	109.978943353794	8.56583649665117	9
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+mz_162.579999884536	162.579999884536	3.90046423288166e-06	0	1.1701392698645e-05	300	3.51041780959349e-05	4
+mz_162.612519136438	162.612519136438	0	0	0	NA	0	0
+mz_162.645044892841	162.645044892841	0	0	0	NA	0	0
+mz_162.677577155046	162.677577155046	1.75270623812038e-06	0	5.25811871436114e-06	300	1.57743561430834e-05	2
+mz_162.710115924354	162.710115924354	0	0	0	NA	0	0
+mz_162.742661202066	162.742661202066	2.47184086927316e-07	0	7.41552260781949e-07	300	2.22465678234585e-06	2
+mz_162.775212989486	162.775212989486	0	0	0	NA	0	0
+mz_162.807771287913	162.807771287913	0	0	0	NA	0	0
+mz_162.840336098652	162.840336098652	0.0222777856720818	0	0.0668333570162455	300	0.200500071048737	1
+mz_162.872907423004	162.872907423004	0	0	0	NA	0	0
+mz_162.905485262273	162.905485262273	0.0409311122364468	0	0.12279333670934	300	0.368380010128021	3
+mz_162.938069617761	162.938069617761	0	0	0	NA	0	0
+mz_162.970660490772	162.970660490772	0	0	0	NA	0	0
+mz_163.003257882609	163.003257882609	0.00990339451366001	0	0.02971018354098	300	0.0891305506229401	2
+mz_163.035861794577	163.035861794577	0	0	0	NA	0	0
+mz_163.068472227979	163.068472227979	0.000246672255324814	0	0.000740016466927764	299.999878767607	0.00222005029792333	3
+mz_163.10108918412	163.10108918412	0	0	0	NA	0	0
+mz_163.133712664305	163.133712664305	0	0	0	NA	0	0
+mz_163.166342669838	163.166342669838	2.12401306419628e-10	0	6.37203919258885e-10	300	1.91161175777665e-09	1
+mz_163.198979202026	163.198979202026	0	0	0	NA	0	0
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+mz_163.264271851583	163.264271851583	4.98478912468335e-11	0	1.49543673740501e-10	300	4.48631021221502e-10	1
+mz_163.296927971566	163.296927971566	0	0	0	NA	0	0
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+mz_163.362259808468	163.362259808468	0	0	0	NA	0	0
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+mz_163.427617783333	163.427617783333	4.19132629758678e-06	0	1.25739788927604e-05	300	3.77219366782811e-05	2
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+mz_163.493001906617	163.493001906617	1.56740619180103e-06	0	4.70221857540309e-06	300	1.41066557262093e-05	2
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+mz_163.591127142716	163.591127142716	1.84627525514871e-07	0	5.53882576544614e-07	300	1.66164772963384e-06	2
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+mz_163.689311271622	163.689311271622	0	0	0	NA	0	0
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+mz_163.75480009324	163.75480009324	0.00607801145978216	0	0.0182340343793204	299.999999999571	0.0547021031380394	2
+mz_163.787554328682	163.787554328682	0	0	0	NA	0	0
+mz_163.820315115626	163.820315115626	0.0422179400920878	0	0.12665382027626	299.999999999992	0.37996146082879	2
+mz_163.853082455384	163.853082455384	0	0	0	NA	0	0
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+mz_163.918636798579	163.918636798579	0.0258536175199017	0	0.0775608518977588	299.999997439637	0.232682557679116	2
+mz_163.951423804639	163.951423804639	0	0	0	NA	0	0
+mz_163.984217368756	163.984217368756	0.00463526178027039	0	0.0139057846604852	299.999985322815	0.0417173560224335	3
+mz_164.017017492243	164.017017492243	0	0	0	NA	0	0
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+mz_164.082637422569	164.082637422569	4.15046453995495e-11	0	1.24513936198648e-10	300	3.73541808595945e-10	2
+mz_164.115457232035	164.115457232035	0	0	0	NA	0	0
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+mz_164.181116546134	164.181116546134	1.96666454175282e-13	0	5.89996806540508e-13	299.998700345034	1.76999808757754e-12	3
+mz_164.213956053394	164.213956053394	0	0	0	NA	0	0
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+mz_164.279654774903	164.279654774903	0	0	0	NA	0	0
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+mz_164.345379781157	164.345379781157	2.09888463970617e-19	0	6.2966539191185e-19	300	1.88899617573555e-18	1
+mz_164.378252144349	164.378252144349	0	0	0	NA	0	0
+mz_164.411131082672	164.411131082672	2.81719985650853e-06	0	8.45159956952557e-06	300	2.53547987085767e-05	2
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+mz_164.476908689969	164.476908689969	0	0	0	NA	0	0
+mz_164.509807361574	164.509807361574	8.18706282937538e-07	0	2.45611878046142e-06	299.999991651317	7.36835654643784e-06	2
+mz_164.542712613571	164.542712613571	0	0	0	NA	0	0
+mz_164.575624447277	164.575624447277	6.39104395353974e-08	0	1.91731295533791e-07	299.999963898854	5.75193955818576e-07	2
+mz_164.608542864008	164.608542864008	0	0	0	NA	0	0
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+mz_164.674399451813	164.674399451813	7.03133343288425e-16	0	2.10940002986527e-15	300	6.32820008959582e-15	1
+mz_164.707337625521	164.707337625521	0	0	0	NA	0	0
+mz_164.740282387522	164.740282387522	9.45374162429839e-23	0	2.83612248728952e-22	300	8.50836746186855e-22	1
+mz_164.773233739135	164.773233739135	0	0	0	NA	0	0
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+mz_164.839156216467	164.839156216467	3.37869897036822e-23	0	1.01360969111047e-22	300	3.0408290733314e-22	1
+mz_164.872127344823	164.872127344823	0	0	0	NA	0	0
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+mz_165.004077820291	165.004077820291	0.0788564169901367	0	0.185469535506212	235.199039704543	0.70970775291123	3
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+mz_165.202201564808	165.202201564808	0	0	0	NA	0	0
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+mz_165.268295663593	165.268295663593	0	0	0	NA	0	0
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+mz_165.499833316833	165.499833316833	4.78146791469845e-06	0	1.43444036996077e-05	299.999999069581	4.30332112322861e-05	2
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+mz_165.599163013083	165.599163013083	4.37304111930242e-06	0	8.76317607308761e-06	200.390891236017	3.93573700737217e-05	3
+mz_165.632286158001	165.632286158001	0	0	0	NA	0	0
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+mz_165.764845003837	165.764845003837	1.91774663310045e-07	0	5.75323989930136e-07	300	1.72597196979041e-06	1
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+mz_165.963882216949	165.963882216949	0	0	0	NA	0	0
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+mz_167.93385602091	167.93385602091	0	0	0	NA	0	0
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+mz_168.101873872415	168.101873872415	0	0	0	NA	0	0
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+mz_168.505802891993	168.505802891993	1.51647681276599e-06	0	4.54943043829796e-06	300	1.36482913148939e-05	2
+mz_168.539507423024	168.539507423024	0	0	0	NA	0	0
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+mz_168.606936711177	168.606936711177	0	0	0	NA	0	0
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+mz_168.67439297644	168.67439297644	0.0229202250394533	0	0.068760611498628	299.999722429724	0.20628202535508	2
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+mz_168.775627980027	168.775627980027	0	0	0	NA	0	0
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+mz_168.843151735295	168.843151735295	0.01834094689952	0	0.0550228406985601	300	0.16506852209568	4
+mz_168.876923742843	168.876923742843	0	0	0	NA	0	0
+mz_168.910702505468	168.910702505468	0.00172360572550032	0	0.00517081717650096	300	0.0155124515295029	4
+mz_168.944488024521	168.944488024521	0	0	0	NA	0	0
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+mz_169.012079337317	169.012079337317	0.0233952618307538	0	0.0701857854922612	300	0.210557356476784	2
+mz_169.045885133764	169.045885133764	0	0	0	NA	0	0
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+mz_169.113517013518	169.113517013518	0	0	0	NA	0	0
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+mz_169.181175951434	169.181175951434	0.011591787967417	0	0.0347753639022509	300	0.104326091706753	1
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+mz_169.418195473508	169.418195473508	0.0160870371131144	0	0.0482595966245334	299.990584252407	0.14478333401803	4
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+mz_169.519876892507	169.519876892507	0	0	0	NA	0	0
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+mz_169.587698406888	169.587698406888	2.51961036054935e-06	0	7.55883108164805e-06	300	2.26764932449441e-05	2
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+mz_169.927213206462	169.927213206462	0.0122837216308809	0	0.0368438260484505	299.940255531566	0.110553494677929	4
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+mz_169.995197687961	169.995197687961	0.00068164488114194	0	0.0020435915905928	299.80296883756	0.00613480393027746	4
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+mz_170.335528301642	170.335528301642	3.99329781613825e-06	0	1.1979881020806e-05	299.999688788333	3.59396803452442e-05	4
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+mz_170.505949026672	170.505949026672	2.60693220660884e-07	0	7.81844938603044e-07	299.909961839816	2.34623898594795e-06	4
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+mz_170.676540257667	170.676540257667	0.00936985678144309	0	0.0281095703442841	299.999999999518	0.0843287110329878	2
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+mz_170.847302165218	170.847302165218	0.0573885616742914	1.02165886902285e-14	0.0826172568644842	143.961190965855	0.516497055068622	5
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+mz_170.915654755918	170.915654755918	0.175784791923232	0.140849635004997	0.152603977972622	86.8129582218166	1.58206312730908	7
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+mz_171.086655897565	171.086655897565	1.11977027915418	1.02092492580414	0.751609521608672	67.1217602039233	10.0779325123876	9
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+mz_171.15510424891	171.15510424891	1.4603476524353	1.51994001865387	0.471002547664001	32.2527685019761	13.1431288719177	9
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+mz_171.257828125883	171.257828125883	1.36566500862439	1.36369919776917	0.482535512158585	35.3333730535157	12.2909850776196	9
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+mz_171.326344959815	171.326344959815	0.617708609749874	0.58452582359314	0.372468412690936	60.2984007041376	5.55937748774886	9
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+mz_171.429171612045	171.429171612045	0.177344402505292	0.138445571064949	0.17979088424499	101.379508856856	1.59609962254763	8
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+mz_174.682525756595	174.682525756595	9.23537805243291e-07	0	2.77061341572935e-06	299.999999999943	8.31184024718962e-06	3
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+mz_175.768921767455	175.768921767455	0	0	0	NA	0	0
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+mz_177.357982114076	177.357982114076	0	0	0	NA	0	0
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+mz_180.507113678385	180.507113678385	0.00197788555593389	0	0.00593365666765311	299.999999992489	0.017800970003405	4
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+mz_180.76000061793	180.76000061793	0.0152217718876133	1.95907345411494e-22	0.0356523168944576	234.219229914157	0.13699594698852	5
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+mz_180.940851029286	180.940851029286	0	0	0	NA	0	0
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+mz_181.013241847137	181.013241847137	0.00500599584645695	0	0.0150179875393709	300	0.0450539626181126	3
+mz_181.049448116134	181.049448116134	0	0	0	NA	0	0
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+mz_186.787234949365	186.787234949365	0	0	0	NA	0	0
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+mz_186.93672452568	186.93672452568	0	0	0	NA	0	0
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+mz_187.011514172672	187.011514172672	0.0727660018536874	0	0.187869572042206	258.183172438085	0.654894016683186	4
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+mz_188.024107895029	188.024107895029	0	0	0	NA	0	0
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+mz_188.136956211252	188.136956211252	0	0	0	NA	0	0
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+mz_188.626748753422	188.626748753422	0	0	0	NA	0	0
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+mz_193.054047426546	193.054047426546	0	0	0	NA	0	0
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+mz_193.131284492158	193.131284492158	0	0	0	NA	0	0
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+mz_193.208552458775	193.208552458775	0	0	0	NA	0	0
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+mz_193.363181144485	193.363181144485	0	0	0	NA	0	0
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+mz_193.440541888318	193.440541888318	0	0	0	NA	0	0
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+mz_193.517933582638	193.517933582638	5.59166518440988e-06	0	1.67749955532296e-05	300	5.03249866596889e-05	1
+mz_193.556641040101	193.556641040101	0	0	0	NA	0	0
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+mz_193.94414169496	193.94414169496	0	0	0	NA	0	0
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+mz_194.021734869497	194.021734869497	0	0	0	NA	0	0
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+mz_194.099359087513	194.099359087513	0.00100321009026478	0	0.00300962898222188	299.999871555075	0.00902889081238301	2
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+mz_195.111304536058	195.111304536058	0	0	0	NA	0	0
+mz_195.150330699582	195.150330699582	3.64719967671022e-12	0	1.09415930291155e-11	299.99983546239	3.2824797090392e-11	2
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+mz_195.775811996236	195.775811996236	0	0	0	NA	0	0
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+mz_195.854137985449	195.854137985449	0	0	0	NA	0	0
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+mz_195.971685729429	195.971685729429	0	0	0	NA	0	0
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+mz_199.610943253194	199.610943253194	0	0	0	NA	0	0
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+mz_206.390537766841	206.390537766841	0	0	0	NA	0	0
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+mz_206.721026949211	206.721026949211	0	0	0	NA	0	0
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+mz_206.886469939694	206.886469939694	0	0	0	NA	0	0
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+mz_234.808476639565	234.808476639565	0	0	0	NA	0	0
+mz_234.855443031532	234.855443031532	2.04666727599288e-14	0	6.14000178735171e-14	299.999998014971	1.8420005483936e-13	3
+mz_234.902418817717	234.902418817717	2.0211606199817e-14	0	4.55490399533384e-14	225.360812510541	1.81904455798353e-13	3
+mz_234.949403999999	234.949403999999	0	0	0	NA	0	0
+mz_234.996398580257	234.996398580257	4.34102882983976e-15	0	1.20385051439409e-14	277.319170542925	3.90692594685578e-14	4
+mz_235.043402560371	235.043402560371	0	0	0	NA	0	0
+mz_235.090415942221	235.090415942221	0.000698262722128232	0	0.0020947881663838	299.999999999872	0.00628436449915409	3
+mz_235.137438727688	235.137438727688	0	0	0	NA	0	0
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+mz_235.231512516997	235.231512516997	0.0449619789918264	0	0.134885936975479	300	0.404657810926437	2
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+mz_235.37269377512	235.37269377512	0	0	0	NA	0	0
+mz_235.419773021799	235.419773021799	0.000710951423065532	2.45056269829505e-27	0.00213285426919659	299.999999999999	0.00639856280758979	5
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+mz_235.608184195266	235.608184195266	0	0	0	NA	0	0
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+mz_236.221562522507	236.221562522507	0	0	0	NA	0	0
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+mz_236.64714424511	236.64714424511	8.57074357756776e-07	0	2.57122307327033e-06	300	7.71366921981098e-06	3
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+mz_236.978682270625	236.978682270625	0.0103123444649918	2.02999788670662e-38	0.0309370333949721	299.999999999967	0.0928111001849266	5
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+mz_237.120912145157	237.120912145157	0	0	0	NA	0	0
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+mz_237.215779482533	237.215779482533	0	0	0	NA	0	0
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+mz_237.310684774436	237.310684774436	6.12795020341592e-19	0	1.83838506102478e-18	300	5.51515518307433e-18	2
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+mz_237.976085820759	237.976085820759	0	0	0	NA	0	0
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+mz_238.07129529603	238.07129529603	0.00155338872638014	0	0.00466016617914041	300	0.0139804985374212	2
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+mz_797.251504426925	797.251504426925	4.13144920862074e-06	0	1.23943476258622e-05	299.999999999999	3.71830428775867e-05	2
+mz_797.410970674435	797.410970674435	1.09320730403953e-06	0	3.27962191211858e-06	300	9.83886573635573e-06	3
+mz_797.570468818384	797.570468818384	9.69305316816355e-23	0	1.9109331645976e-22	197.144607735567	8.7237478513472e-22	3
+mz_797.729998865153	797.729998865153	3.54466308157491e-10	0	1.06339892447237e-09	299.999999999971	3.19019677341742e-09	2
+mz_797.889560821122	797.889560821122	0.0289176803618284	0	0.086753040485471	299.999997925095	0.260259123256456	3
+mz_798.049154692673	798.049154692673	0.0374488714668486	0	0.112346614400546	300	0.337039843201637	3
+mz_798.208780486191	798.208780486191	0.000266989253263465	0	0.000800967759759802	299.999999988541	0.00240290327937119	3
+mz_798.368438208061	798.368438208061	2.34458102407087e-14	0	7.0337430722126e-14	299.999999999999	2.11012292166378e-13	2
+mz_798.528127864668	798.528127864668	0.00141713557604831	0	0.0042384206336443	299.083637817008	0.0127542201844348	4
+mz_798.687849462401	798.687849462401	0.181158882302081	0	0.543476171075702	299.999737340761	1.63042994071873	4
+mz_798.847603007648	798.847603007648	0.0144867946704229	0	0.0434603840112686	300	0.130381152033806	3
+mz_799.007388506799	799.007388506799	2.4237529276071e-10	0	7.27125877994982e-10	299.999999881527	2.18137763484639e-09	3
+mz_799.167205966246	799.167205966246	3.01763521578143e-11	0	9.05290564734429e-11	300	2.71587169420329e-10	3
+mz_799.327055392382	799.327055392382	1.10960895597907e-05	0	3.32882668224669e-05	299.999983265229	9.98648060381163e-05	4
+mz_799.486936791601	799.486936791601	2.06164372684725e-07	0	6.18493118054175e-07	300	1.85547935416253e-06	3
+mz_799.646850170297	799.646850170297	0.051657970580808	0	0.154973911742362	299.999999999881	0.464921735227272	4
+mz_799.806795534868	799.806795534868	0.0394212479392693	0	0.118263743817806	299.999999999995	0.354791231453424	2
+mz_799.96677289171	799.96677289171	8.54203856374182e-27	0	2.56261156912255e-26	300	7.68783470736764e-26	1
--- a/test-data/features_test6.tabular	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/features_test6.tabular	Thu Apr 23 11:53:59 2020 +0000
@@ -1,9 +1,25 @@
 mz	r	k	s	classes	centers	tstatistics	p.values	adj.p.values
-928.859680175781	2	3	2	B	43.951696	0.541815	0.607464	1
-912.877136230469	2	3	2	B	55.419364	0.437808	0.676846	1
-913.887756347656	2	3	2	B	24.914021	0.39334	0.707664	1
-930.862670898438	2	3	2	B	9.285831	0.298582	0.77533	1
-913.923889160156	2	3	2	B	12.149184	0.096006	0.926642	1
+928.859680175781	2	3	2	B	46.866973	1.152552	0.313286	1
+912.877136230469	2	3	2	B	58.999545	0.929502	0.405243	1
+913.887756347656	2	3	2	B	26.415843	0.909835	0.414375	1
+930.862670898438	2	3	2	B	9.993604	0.863196	0.436714	1
+913.923889160156	2	3	2	B	12.760526	0.476861	0.658344	1
+900.3271484375	2	3	2	A	6.121557	0.376277	0.722149	1
+913.743347167969	2	3	2	B	3.417349	0.264134	0.804727	1
+913.165832519531	2	3	2	B	3.829102	0.194428	0.855316	1
+931.846740722656	2	3	2	B	4.546124	0.193106	0.856285	1
+929.879089355469	2	3	2	B	16.314458	0.190147	0.858454	1
+937.10400390625	2	3	2	B	3.028836	0.16665	0.87573	1
+944.834045410156	2	3	2	B	11.957613	0.164794	0.877099	1
+917.103881835938	2	3	2	B	9.707931	0.126322	0.905572	1
+955.805419921875	2	3	2	B	2.960784	0.111464	0.916618	1
+922.355712890625	2	3	2	A	6.269198	0.09738	0.926208	1
+913.021484375	2	3	2	B	6.344582	0.082951	0.937876	1
+907.508483886719	2	3	2	A	6.358292	0.081166	0.938459	1
+912.768920898438	2	3	2	B	4.709596	0.063477	0.952432	1
+943.989868164062	2	3	2	B	2.730518	0.038768	0.970933	1
+933.451599121094	2	3	2	A	3.775416	0.027483	0.979138	1
+914.862854003906	2	3	2	B	7.511109	0.007433	0.994425	1
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 900.04052734375	2	3	2	A	3.125	0	1	1
 900.076354980469	2	3	2	A	3.333333	0	1	1
@@ -13,7 +29,6 @@
 900.219665527344	2	3	2	A	3.666667	0	1	1
 900.255493164062	2	3	2	A	3.916667	0	1	1
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-900.3271484375	2	3	2	A	5.791667	0	1	1
 900.362976074219	2	3	2	A	11.541667	0	1	1
 900.398864746094	2	3	2	A	26.208333	0	1	1
 900.434692382812	2	3	2	A	30.041667	0	1	1
@@ -213,7 +228,6 @@
 907.400573730469	2	3	2	A	30	0	1	1
 907.4365234375	2	3	2	A	13.5	0	1	1
 907.472534179688	2	3	2	A	8.916667	0	1	1
-907.508483886719	2	3	2	A	6.291667	0	1	1
 907.544494628906	2	3	2	A	5.208333	0	1	1
 907.580444335938	2	3	2	A	4.125	0	1	1
 907.616455078125	2	3	2	A	4.041667	0	1	1
@@ -624,7 +638,6 @@
 922.246887207031	2	3	2	A	3.125	0	1	1
 922.283142089844	2	3	2	A	4.25	0	1	1
 922.319458007812	2	3	2	A	5.208333	0	1	1
-922.355712890625	2	3	2	A	6.166667	0	1	1
 922.391967773438	2	3	2	A	4.916667	0	1	1
 922.42822265625	2	3	2	A	4.666667	0	1	1
 922.464538574219	2	3	2	A	3.375	0	1	1
@@ -929,7 +942,6 @@
 933.342102050781	2	3	2	A	7.416667	0	1	1
 933.378601074219	2	3	2	A	8.5	0	1	1
 933.415100097656	2	3	2	A	6.416667	0	1	1
-933.451599121094	2	3	2	A	3.75	0	1	1
 933.488037109375	2	3	2	A	3.166667	0	1	1
 933.524536132812	2	3	2	A	2.916667	0	1	1
 933.56103515625	2	3	2	A	2.958333	0	1	1
@@ -3077,17 +3089,14 @@
 912.66064453125	2	3	2	B	2.708333	0	1	1
 912.696716308594	2	3	2	B	2.708333	0	1	1
 912.732788085938	2	3	2	B	2.75	0	1	1
-912.768920898438	2	3	2	B	4.625	0	1	1
 912.804992675781	2	3	2	B	16.708333	0	1	1
 912.841064453125	2	3	2	B	39.916667	0	1	1
 912.913208007812	2	3	2	B	28.041667	0	1	1
 912.949340820312	2	3	2	B	12	0	1	1
 912.985412597656	2	3	2	B	8.166667	0	1	1
-913.021484375	2	3	2	B	6.25	0	1	1
 913.057556152344	2	3	2	B	5.458333	0	1	1
 913.093688964844	2	3	2	B	4.625	0	1	1
 913.129760742188	2	3	2	B	4.291667	0	1	1
-913.165832519531	2	3	2	B	3.666667	0	1	1
 913.201904296875	2	3	2	B	4.291667	0	1	1
 913.238037109375	2	3	2	B	4.333333	0	1	1
 913.274108886719	2	3	2	B	5	0	1	1
@@ -3103,7 +3112,6 @@
 913.635070800781	2	3	2	B	3.708333	0	1	1
 913.671142578125	2	3	2	B	3.416667	0	1	1
 913.707275390625	2	3	2	B	3.333333	0	1	1
-913.743347167969	2	3	2	B	3.208333	0	1	1
 913.779479980469	2	3	2	B	4.916667	0	1	1
 913.815551757812	2	3	2	B	11.25	0	1	1
 913.851684570312	2	3	2	B	21.875	0	1	1
@@ -3132,7 +3140,6 @@
 914.754516601562	2	3	2	B	2.541667	0	1	1
 914.790588378906	2	3	2	B	3.375	0	1	1
 914.826721191406	2	3	2	B	4.875	0	1	1
-914.862854003906	2	3	2	B	7.5	0	1	1
 914.898986816406	2	3	2	B	6.666667	0	1	1
 914.935119628906	2	3	2	B	4.541667	0	1	1
 914.971252441406	2	3	2	B	3.583333	0	1	1
@@ -3194,7 +3201,6 @@
 916.995361328125	2	3	2	B	3.75	0	1	1
 917.031555175781	2	3	2	B	3.791667	0	1	1
 917.067687988281	2	3	2	B	5.625	0	1	1
-917.103881835938	2	3	2	B	9.5	0	1	1
 917.140075683594	2	3	2	B	13.166667	0	1	1
 917.176208496094	2	3	2	B	9.416667	0	1	1
 917.21240234375	2	3	2	B	6.791667	0	1	1
@@ -3545,7 +3551,6 @@
 929.769836425781	2	3	2	B	7.75	0	1	1
 929.806274414062	2	3	2	B	16.75	0	1	1
 929.842712402344	2	3	2	B	21.708333	0	1	1
-929.879089355469	2	3	2	B	15.833333	0	1	1
 929.91552734375	2	3	2	B	7.166667	0	1	1
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 929.988342285156	2	3	2	B	4.458333	0	1	1
@@ -3598,7 +3603,6 @@
 931.737365722656	2	3	2	B	2.416667	0	1	1
 931.773864746094	2	3	2	B	2.958333	0	1	1
 931.810302734375	2	3	2	B	3.833333	0	1	1
-931.846740722656	2	3	2	B	4.333333	0	1	1
 931.883239746094	2	3	2	B	4	0	1	1
 931.919677734375	2	3	2	B	3.583333	0	1	1
 931.956115722656	2	3	2	B	2.458333	0	1	1
@@ -3742,7 +3746,6 @@
 936.994323730469	2	3	2	B	2	0	1	1
 937.030883789062	2	3	2	B	2.333333	0	1	1
 937.067443847656	2	3	2	B	2.625	0	1	1
-937.10400390625	2	3	2	B	2.916667	0	1	1
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 937.177124023438	2	3	2	B	2.25	0	1	1
 937.213684082031	2	3	2	B	2.5	0	1	1
@@ -3930,7 +3933,6 @@
 943.879821777344	2	3	2	B	2.25	0	1	1
 943.91650390625	2	3	2	B	2.375	0	1	1
 943.953186035156	2	3	2	B	2.5	0	1	1
-943.989868164062	2	3	2	B	2.708333	0	1	1
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 944.063293457031	2	3	2	B	2.208333	0	1	1
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@@ -3953,7 +3955,6 @@
 944.723937988281	2	3	2	B	4.041667	0	1	1
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-944.834045410156	2	3	2	B	11.583333	0	1	1
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@@ -4251,7 +4252,6 @@
 955.694702148438	2	3	2	B	2.541667	0	1	1
 955.731628417969	2	3	2	B	2.25	0	1	1
 955.768493652344	2	3	2	B	2.5	0	1	1
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 955.842346191406	2	3	2	B	2.833333	0	1	1
 955.879272460938	2	3	2	B	2.625	0	1	1
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@@ -5435,2721 +5435,2721 @@
 999.908935546875	2	3	2	B	1.958333	0	1	1
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 999.984497070312	2	3	2	B	1.916667	0	1	1
-900.004699707031	2	3	2	C	2.291667	0	NA	NA
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+913.310180664062	2	3	2	C	4.842616	-0.134742	0.89505	1
+928.859680175781	2	3	2	C	38.383027	-0.245936	0.809888	1
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+945.825500488281	2	3	2	C	6.412327	-0.331486	0.745995	1
--- a/test-data/int_matrix1.tabular	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/int_matrix1.tabular	Thu Apr 23 11:53:59 2020 +0000
@@ -1,1200 +1,1200 @@
 mz_name	xy_1_1	xy_2_1	xy_3_1	xy_1_2	xy_2_2	xy_3_2	xy_1_3	xy_2_3	xy_3_3
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 mz_399.5	0	0	5.85329928526335e-07	1.80955305495445e-06	0	0	0	0	0
-mz_399.58	0	0	0	0	0	0	0	0	0
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 mz_399.75	0	0	0	0	0	0	0	0	0
-mz_399.83	0	0	1.3805676601919e-09	3.41674022408256e-09	0	0	0	0	0
-mz_399.92	0	0	8.89724960373428e-10	2.46927300828759e-09	0	0	0	0	0
+mz_399.833343505859	0	0	1.3805676601919e-09	3.41674022408256e-09	0	0	0	0	0
+mz_399.916687011719	0	0	8.89724960373428e-10	2.46927300828759e-09	0	0	0	0	0
--- a/test-data/int_matrix3.tabular	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/int_matrix3.tabular	Thu Apr 23 11:53:59 2020 +0000
@@ -1,1200 +1,1200 @@
 mz_name	xy_1_1	xy_2_1	xy_3_1	xy_1_2	xy_2_2	xy_3_2	xy_1_3	xy_2_3	xy_3_3
-mz_300.08	0	0	0	0	0.263692855834961	0	0	0	0
-mz_300.17	0	0	0	0	0.0258997213095427	0	0	0	0
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Binary file test-data/kmeans_analyze.pdf has changed
--- a/test-data/mean_out2.tabular	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/mean_out2.tabular	Thu Apr 23 11:53:59 2020 +0000
@@ -1,3673 +1,3673 @@
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Binary file test-data/pca_imzml.pdf has changed
Binary file test-data/picked.ibd has changed
--- a/test-data/picked.imzml	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/picked.imzml	Thu Apr 23 11:53:59 2020 +0000
@@ -8,8 +8,8 @@
  <fileDescription>
   <fileContent>
    <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum"/>
-   <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="{3d75db19-25c6-4579-a1bc-fb0ee0bae869}"/>
-   <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="3fbb731b958a3ec73031a5894c29e3ef16586f39"/>
+   <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="{cb7c9edc-eee3-4159-a8a1-efdf5fc56a13}"/>
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    <cvParam cvRef="IMS" accession="IMS:1000031" name="processed"/>
    <userParam name="MALDIquantForeign" value="MALDIquant object(s) exported to mzML"/>
   </fileContent>
--- a/test-data/picked.imzml.txt	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/picked.imzml.txt	Thu Apr 23 11:53:59 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 192
--rw-r--r-- 1 meli meli 157984 Dez 11 00:03 ibd
--rw-r--r-- 1 meli meli  35012 Dez 11 00:03 imzml
+-rw-r--r-- 1 meli meli 157984 Apr 21 12:42 ibd
+-rw-r--r-- 1 meli meli  35012 Apr 21 12:42 imzml
Binary file test-data/picked_QC.pdf has changed
--- a/test-data/pixel_out3.tabular	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/pixel_out3.tabular	Thu Apr 23 11:53:59 2020 +0000
@@ -1,4 +1,4 @@
-spectra_names	x_values	y_values	pixel_order	peaks_per_spectrum	median_intensity	spectrum_TIC	maximum_intensity	most_abundant_mz	m/z count
+spectra_names	x_values	y_values	pixel_order	peaks_per_spectrum	median_intensity	spectrum_TIC	maximum_intensity	most_abundant_mz	mz_count
 xy_1_1	1	1	1	241	0	22.92	2.48	329.083343505859	0
 xy_2_1	2	1	2	332	0	29.26	2.02	328.916687011719	0
 xy_3_1	3	1	3	415	0	24.43	1.43	328.916687011719	0
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/pixel_out4.tabular	Thu Apr 23 11:53:59 2020 +0000
@@ -0,0 +1,10 @@
+spectra_names	x_values	y_values	pixel_order	peaks_per_spectrum	median_intensity	spectrum_TIC	maximum_intensity	most_abundant_mz	mz_count
+xy_1_1	1	1	1	1662	0	121.85	3.05	152.928453433486	7
+xy_2_1	2	1	2	2512	0	182.32	4.76	153.081458377151	8
+xy_3_1	3	1	3	2523	0	161.81	3.48	152.989637050972	17
+xy_1_2	1	2	4	2508	0	200.96	4.6	153.081458377151	16
+xy_2_2	2	2	5	2273	0	135.31	2.38	328.905406095478	10
+xy_3_2	3	2	6	1908	0	108.4	1.97	171.257828125883	9
+xy_1_3	1	3	7	2160	0	127.85	2.27	153.173334812658	8
+xy_2_3	2	3	8	2523	0	168.27	3.83	152.989637050972	15
+xy_3_3	3	3	9	2788	0	243.54	9.24	153.081458377151	8
--- a/test-data/pixels_test6.tabular	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/pixels_test6.tabular	Thu Apr 23 11:53:59 2020 +0000
@@ -2,24 +2,24 @@
 xy_1_1	1	1	A
 xy_2_1	2	1	A
 xy_3_1	3	1	B
-xy_4_1	4	1	A
-xy_1_2	1	2	A
-xy_2_2	2	2	A
+xy_4_1	4	1	C
+xy_1_2	1	2	C
+xy_2_2	2	2	C
 xy_3_2	3	2	A
 xy_4_2	4	2	A
 xy_1_3	1	3	A
 xy_2_3	2	3	B
-xy_3_3	3	3	A
+xy_3_3	3	3	C
 xy_4_3	4	3	A
-xy_10_1	10	1	A
-xy_11_1	11	1	A
-xy_12_1	12	1	A
+xy_10_1	10	1	C
+xy_11_1	11	1	C
+xy_12_1	12	1	C
 xy_13_1	13	1	B
-xy_10_2	10	2	B
+xy_10_2	10	2	C
 xy_11_2	11	2	B
-xy_12_2	12	2	A
-xy_13_2	13	2	B
-xy_10_3	10	3	A
-xy_11_3	11	3	A
+xy_12_2	12	2	C
+xy_13_2	13	2	C
+xy_10_3	10	3	C
+xy_11_3	11	3	C
 xy_12_3	12	3	B
-xy_13_3	13	3	A
+xy_13_3	13	3	C
Binary file test-data/preprocessing_results3.ibd has changed
--- a/test-data/preprocessing_results3.imzml	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/preprocessing_results3.imzml	Thu Apr 23 11:53:59 2020 +0000
@@ -9,9 +9,9 @@
 		<fileContent>
 			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
 			<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" value="" />
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-			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="b9439af71c5fb6703e3fe571d12a1f9b6f90d82c" />
-			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="df9dd256-6485-4954-8338-ddb0c760d4dc" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="ea9ad44f2615ef4d24b92d3ceb38dfa8ec47a978" />
+			<cvParam cvRef="IMS" accession="IMS:1000031" name="processed" value="" />
 		</fileContent>
 	</fileDescription>
 	<referenceableParamGroupList count="4">
@@ -86,15 +86,15 @@
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="mzArray" />
 						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="3" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="12" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="64" />
 						<binary />
 					</binaryDataArray>
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="intensityArray" />
-						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="28" />
-						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="3" />
-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="12" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="80" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="64" />
 						<binary />
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@@ -114,16 +114,16 @@
 				<binaryDataArrayList count="2">
 					<binaryDataArray encodedLength="0">
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--- a/test-data/preprocessing_results3.imzml.txt	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/preprocessing_results3.imzml.txt	Thu Apr 23 11:53:59 2020 +0000
@@ -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
Binary file test-data/preprocessing_results3.pdf has changed
Binary file test-data/preprocessing_results5.ibd has changed
--- a/test-data/preprocessing_results5.imzml	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/preprocessing_results5.imzml	Thu Apr 23 11:53:59 2020 +0000
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--- a/test-data/preprocessing_results5.imzml.txt	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/preprocessing_results5.imzml.txt	Thu Apr 23 11:53:59 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
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--rw-r--r-- 1 meli meli  18569 Mär 24 10:57 imzml
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Binary file test-data/preprocessing_results5.pdf has changed
--- a/test-data/sd_out2.tabular	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/sd_out2.tabular	Thu Apr 23 11:53:59 2020 +0000
@@ -1,3673 +1,3673 @@
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/spectra_1_pixel.tabular	Thu Apr 23 11:53:59 2020 +0000
@@ -0,0 +1,3 @@
+1	1
+2	2
+3	3
Binary file test-data/test6.pdf has changed
Binary file test-data/test6.rdata has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/toplabels_proc.tabular	Thu Apr 23 11:53:59 2020 +0000
@@ -0,0 +1,101 @@
+mz	r	k	s	classes	centers	tstatistics	p.values	adj.p.values
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+1212	1	2	0	1	0	0	1	1
+1213	1	2	0	1	0	0	1	1
+1214	1	2	0	1	0.247201071845161	0	1	1
+1215	1	2	0	1	0.517291307449341	0	1	1
+1216	1	2	0	1	0	0	1	1
+1217	1	2	0	1	0	0	1	1
+1218	1	2	0	1	0	0	1	1
+1219	1	2	0	1	0	0	1	1
+1220	1	2	0	1	0.278993447621663	0	1	1
+1221	1	2	0	1	0	0	1	1
+1222	1	2	0	1	0.241794321272108	0	1	1
+1223	1	2	0	1	1.01245986090766	0	1	1
+1224	1	2	0	1	0.803900904125638	0	1	1
+1225	1	2	0	1	0.456217077043321	0	1	1
+1226	1	2	0	1	0	0	1	1
+1227	1	2	0	1	0	0	1	1
+1228	1	2	0	1	0	0	1	1
+1229	1	2	0	1	0	0	1	1
+1230	1	2	0	1	0	0	1	1
+1231	1	2	0	1	0	0	1	1
+1232	1	2	0	1	0	0	1	1
+1233	1	2	0	1	0	0	1	1
+1234	1	2	0	1	0	0	1	1
+1235	1	2	0	1	0	0	1	1
+1236	1	2	0	1	0	0	1	1
+1237	1	2	0	1	0	0	1	1
+1238	1	2	0	1	0	0	1	1
+1239	1	2	0	1	0	0	1	1
+1240	1	2	0	1	0.517177846696642	0	1	1
+1241	1	2	0	1	0	0	1	1
+1242	1	2	0	1	0	0	1	1
+1243	1	2	0	1	0	0	1	1
+1244	1	2	0	1	0.220909158388774	0	1	1
+1245	1	2	0	1	0.441907816463047	0	1	1
+1246	1	2	0	1	0	0	1	1
+1247	1	2	0	1	0	0	1	1
+1248	1	2	0	1	0	0	1	1
+1249	1	2	0	1	0	0	1	1
+1250	1	2	0	1	0	0	1	1
+1251	1	2	0	1	0	0	1	1
+1252	1	2	0	1	0	0	1	1
+1253	1	2	0	1	0	0	1	1
+1254	1	2	0	1	0	0	1	1
+1255	1	2	0	1	0	0	1	1
+1256	1	2	0	1	0	0	1	1
+1257	1	2	0	1	0	0	1	1
+1258	1	2	0	1	0	0	1	1
+1259	1	2	0	1	0	0	1	1
+1260	1	2	0	1	0	0	1	1
+1261	1	2	0	1	0.32789675394694	0	1	1
+1262	1	2	0	1	0.268932872348362	0	1	1
+1263	1	2	0	1	0	0	1	1
+1264	1	2	0	1	2.64317909876506	0	1	1
+1265	1	2	0	1	1.4933132065667	0	1	1
+1266	1	2	0	1	0	0	1	1
+1267	1	2	0	1	0.584092458089193	0	1	1
+1268	1	2	0	1	2.51373351944817	0	1	1
+1269	1	2	0	1	1.80340676837497	0	1	1
+1270	1	2	0	1	0	0	1	1
+1271	1	2	0	1	0	0	1	1
+1272	1	2	0	1	0	0	1	1
+1273	1	2	0	1	0	0	1	1
+1274	1	2	0	1	0	0	1	1
+1275	1	2	0	1	0	0	1	1
+1276	1	2	0	1	0	0	1	1
+1277	1	2	0	1	0	0	1	1
+1278	1	2	0	1	0	0	1	1
+1279	1	2	0	1	0	0	1	1
+1280	1	2	0	1	0	0	1	1
+1281	1	2	0	1	0.250744581222534	0	1	1
+1282	1	2	0	1	0.760214355256822	0	1	1
+1283	1	2	0	1	0	0	1	1
+1284	1	2	0	1	0	0	1	1
+1285	1	2	0	1	0	0	1	1
+1286	1	2	0	1	0	0	1	1
+1287	1	2	0	1	0.238297859827677	0	1	1
+1288	1	2	0	1	0	0	1	1
+1289	1	2	0	1	1.15708703464932	0	1	1
+1290	1	2	0	1	1.00530293252733	0	1	1
+1291	1	2	0	1	0.249645392100016	0	1	1
+1292	1	2	0	1	0	0	1	1
+1293	1	2	0	1	0	0	1	1
+1294	1	2	0	1	0	0	1	1
+1295	1	2	0	1	0	0	1	1
+1296	1	2	0	1	0.231536282433404	0	1	1
+1297	1	2	0	1	2.14849718411764	0	1	1
+1298	1	2	0	1	0.742050197389391	0	1	1
--- a/test-data/toplabels_skm.tabular	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/toplabels_skm.tabular	Thu Apr 23 11:53:59 2020 +0000
@@ -1,21 +1,21 @@
 mz	r	k	cluster	centers	withinss	betweenss
-1199.55615234375	3	3	1	81	154	3661.33333333333
-1199.55615234375	3	3	2	12.3333333333333	18.6666666666667	3661.33333333333
-1199.55615234375	3	3	3	37	0	3661.33333333333
-1199.59753417969	3	3	1	84	137.2	3658.13333333333
-1199.59753417969	3	3	2	14.3333333333333	144.666666666667	3658.13333333333
-1199.59753417969	3	3	3	34.6	0	3658.13333333333
-1199.55615234375	1	3	1	49.3333333333333	1504.66666666667	2198
-1199.55615234375	1	3	2	12.3333333333333	112.666666666667	2198
-1199.55615234375	1	3	3	39.3333333333333	18.6666666666667	2198
-1199.55615234375	2	3	1	49.3333333333333	1504.66666666667	2198
-1199.55615234375	2	3	2	12.3333333333333	112.666666666667	2198
-1199.55615234375	2	3	3	39.3333333333333	18.6666666666667	2198
-1199.63891601562	3	3	1	62	45.2	2049.02222222222
-1199.63891601562	3	3	2	11	26	2049.02222222222
-1199.63891601562	3	3	3	30.4	0	2049.02222222222
-1199.55615234375	2	2	1	44.3333333333333	1767.33333333333	2048
-1199.55615234375	2	2	2	12.3333333333333	18.6666666666667	2048
-1199.55615234375	3	2	1	44.3333333333333	1767.33333333333	2048
-1199.55615234375	3	2	2	12.3333333333333	18.6666666666667	2048
-1199.59753417969	1	3	1	48	1946	1784.66666666667
+329.083343505859	1	3	1	0.708310013016065	0	3.15454318073589
+329.083343505859	1	3	2	2.06111800670624	0.348399350284836	3.15454318073589
+329.083343505859	1	3	3	1.72517621517181	0.549843039511264	3.15454318073589
+329.083343505859	2	3	1	0.708310013016065	0	3.15454318073589
+329.083343505859	2	3	2	2.06111800670624	0.348399350284836	3.15454318073589
+329.083343505859	2	3	3	1.72517621517181	0.549843039511264	3.15454318073589
+329.083343505859	3	3	1	0.708310013016065	0	3.15454318073589
+329.083343505859	3	3	2	2.06111800670624	0.348399350284836	3.15454318073589
+329.083343505859	3	3	3	1.72517621517181	0.549843039511264	3.15454318073589
+329	1	3	1	0.982837170362473	0	3.09113153043007
+329	1	3	2	2.40426647663116	0.0706077629095319	3.09113153043007
+329	1	3	3	1.07743680477142	0.879613918408614	3.09113153043007
+329	2	3	1	0.982837170362473	0	3.09113153043007
+329	2	3	2	2.40426647663116	0.0706077629095319	3.09113153043007
+329	2	3	3	1.07743680477142	0.879613918408614	3.09113153043007
+329	3	3	1	0.982837170362473	0	3.09113153043007
+329	3	3	2	2.40426647663116	0.0706077629095319	3.09113153043007
+329	3	3	3	1.07743680477142	0.879613918408614	3.09113153043007
+329	1	2	1	0.996351403849466	0.887284567691734	3.08346088114695
+329	1	2	2	2.40426647663116	0.0706077629095319	3.08346088114695
--- a/test-data/toplabels_ssc.tabular	Wed Mar 25 09:23:34 2020 +0000
+++ b/test-data/toplabels_ssc.tabular	Thu Apr 23 11:53:59 2020 +0000
@@ -1,51 +1,51 @@
 mz	r	k	s	classes	centers	tstatistics	p.values	adj.p.values
-364.333343505859	1	3	2	1	15.8337765722821	0.449479909587349	NA	NA
-364.333343505859	2	3	2	1	15.8337765722821	0.449479909587349	NA	NA
-203.833343505859	1	3	2	1	14.0415253451331	0.449478654505296	NA	NA
-203.833343505859	2	3	2	1	14.0415253451331	0.449478654505296	NA	NA
-259.916656494141	1	3	2	1	13.8981327063543	0.449478540011514	NA	NA
-259.916656494141	2	3	2	1	13.8981327063543	0.449478540011514	NA	NA
-200.25	1	3	2	1	10.4880169699887	0.449474897701911	NA	NA
-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
-360.916687011719	1	3	2	1	9.04224883162212	0.449472524177856	NA	NA
-360.916687011719	2	3	2	1	9.04224883162212	0.449472524177856	NA	NA
-370.083343505859	1	3	2	1	8.45643021892373	0.44947133139287	NA	NA
-370.083343505859	2	3	2	1	8.45643021892373	0.44947133139287	NA	NA
-364.25	1	3	2	1	8.15357261143537	0.449470647536679	NA	NA
-364.25	2	3	2	1	8.15357261143537	0.449470647536679	NA	NA
-200.16667175293	1	3	2	1	6.16326174971333	0.449464481313509	NA	NA
-200.16667175293	2	3	2	1	6.16326174971333	0.449464481313509	NA	NA
-203.91667175293	1	3	2	1	6.03716112636297	0.449463953687195	NA	NA
-203.91667175293	2	3	2	1	6.03716112636297	0.449463953687195	NA	NA
-225	1	3	2	1	5.71436916011582	0.449462496977867	NA	NA
-225	2	3	2	1	5.71436916011582	0.449462496977867	NA	NA
-216.91667175293	1	3	2	1	5.64877209898622	0.449462180580643	NA	NA
-216.91667175293	2	3	2	1	5.64877209898622	0.449462180580643	NA	NA
-249.25	1	3	2	1	5.15263210866428	0.449459526788925	NA	NA
-249.25	2	3	2	1	5.15263210866428	0.449459526788925	NA	NA
-367.583343505859	1	3	2	1	4.44314020180342	0.449454702074192	NA	NA
-367.583343505859	2	3	2	1	4.44314020180342	0.449454702074192	NA	NA
-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
+328.916687011719	1	3	2	2	99.8858636414327	1.70552696059604	0.18663997985398	1
+287.833343505859	1	3	2	2	7.93884077274423	0.892316549633065	0.437965610367674	1
+255.41667175293	1	3	2	2	26.7994657596825	0.631134212003395	0.572759961955499	1
+345.166687011719	1	3	2	1	21.0950943140054	0.576828686839774	0.59496246236433	1
+345.75	1	3	2	1	0.000773752341530878	0.482319170719424	0.654784520667766	1
+329	1	3	2	2	74.8624360093532	0.475284801312334	0.667045276242305	1
+304.583343505859	1	3	2	1	5.04842009181125	0.450156816961743	0.675916423005788	1
+220.083343505859	1	3	2	2	10.2419118378809	0.420529464581692	0.702404905639997	1
+344.5	1	3	2	2	8.15512536650391	0.363646985142304	0.740237670889389	1
+344.583343505859	1	3	2	2	5.4215950014828	0.304403127899382	0.780714952248732	1
+345.25	1	3	2	1	5.27367451972173	0.268889305324497	0.801314134156555	1
+227.083343505859	1	3	2	1	10.6095966735402	0.131855388448792	0.901465021716936	1
+241.16667175293	1	3	2	2	10.2228356643606	0.00899373598928799	0.993388776797424	1
+200.083343505859	1	3	2	1	5.29581279081497	0	1	1
+200.16667175293	1	3	2	1	2.49731024427445	0	1	1
+200.25	1	3	2	1	4.24962276503692	0	1	1
+200.333343505859	1	3	2	1	4.16908612899782	0	1	1
+200.41667175293	1	3	2	1	0.989885497306688	0	1	1
+200.5	1	3	2	1	0.0378717820621928	0	1	1
+200.583343505859	1	3	2	1	2.81878248323476e-05	0	1	1
+200.66667175293	1	3	2	1	1.26528769673667e-06	0	1	1
+200.75	1	3	2	1	0.666464703081512	0	1	1
+200.833343505859	1	3	2	1	3.6413484204556	0	1	1
+200.91667175293	1	3	2	1	3.45873609261615	0	1	1
+201	1	3	2	1	1.58100572954213	0	1	1
+201.083343505859	1	3	2	1	0.2813029079667	0	1	1
+201.16667175293	1	3	2	1	4.42209759159998e-14	0	1	1
+201.25	1	3	2	1	3.41779163861997e-17	0	1	1
+201.333343505859	1	3	2	1	0.000253170100352953	0	1	1
+201.41667175293	1	3	2	1	0.00016447017446336	0	1	1
+201.5	1	3	2	1	0.000183867881986821	0	1	1
+201.583343505859	1	3	2	1	4.80801683375459e-05	0	1	1
+201.66667175293	1	3	2	1	4.30318969255044e-06	0	1	1
+201.75	1	3	2	1	0	0	1	1
+201.833343505859	1	3	2	1	2.0705095503691e-21	0	1	1
+201.91667175293	1	3	2	1	0.317972392328613	0	1	1
+202	1	3	2	1	2.57150058080505	0	1	1
+202.083343505859	1	3	2	1	1.49868298641895	0	1	1
+202.16667175293	1	3	2	1	0.25013120564791	0	1	1
+202.25	1	3	2	1	1.4449812523345e-22	0	1	1
+202.333343505859	1	3	2	1	1.74452077011247e-25	0	1	1
+202.41667175293	1	3	2	1	1.35170741821504e-12	0	1	1
+202.5	1	3	2	1	7.3505957351487e-13	0	1	1
+202.583343505859	1	3	2	1	0.000169235455849127	0	1	1
+202.66667175293	1	3	2	1	4.58946079733417e-05	0	1	1
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+202.833343505859	1	3	2	1	3.65405397849231	0	1	1
+202.91667175293	1	3	2	1	1.61867782532639	0	1	1
+203	1	3	2	1	0.951757648659752	0	1	1
+203.083343505859	1	3	2	1	0.257863080787932	0	1	1