# HG changeset patch
# User galaxyp
# Date 1587642954 0
# Node ID f64aadd6680820d849ceeb55d9c2f3a8b2a3bdbe
# Parent  b2d28fef88776b7aa93fc2b8a6aa301ec8581b8d
"planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/cardinal commit f986c51abe33c7f622d429a3c4a79ee24b33c1f3"

diff -r b2d28fef8877 -r f64aadd66808 macros.xml
--- a/macros.xml	Wed Mar 25 09:21:19 2020 +0000
+++ b/macros.xml	Thu Apr 23 11:55:54 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">
diff -r b2d28fef8877 -r f64aadd66808 spectra_plots.xml
--- a/spectra_plots.xml	Wed Mar 25 09:21:19 2020 +0000
+++ b/spectra_plots.xml	Thu Apr 23 11:55:54 2020 +0000
@@ -1,4 +1,4 @@
-<tool id="cardinal_spectra_plots" name="MSI plot spectra" version="@VERSION@.3">
+<tool id="cardinal_spectra_plots" name="MSI plot spectra" version="@VERSION@.0">
     <description>
         mass spectrometry imaging mass spectra plots
     </description>
@@ -6,7 +6,7 @@
         <import>macros.xml</import>
     </macros>
     <expand macro="requirements">
-        <requirement type="package" version="3.0">r-ggplot2</requirement>
+        <requirement type="package" version="3.2.1">r-ggplot2</requirement>
         <requirement type="package" version="2.3">r-gridextra</requirement>
         <requirement type="package" version="1.0.0">r-scales</requirement>
     </expand>
@@ -28,7 +28,7 @@
 library(scales)
 
 
-@READING_MSIDATA@
+@READING_MSIDATA_FULLY_COMPATIBLE@
 
 @DATA_PROPERTIES@
 
@@ -51,15 +51,6 @@
 
 grid.table(property_df, rows= NULL)
 
-## set NA to 0 otherwise plot function will not work
-
-    #if str($processed_cond.processed_file) == "processed":
-        ##processed file needs to be converted into matrix to be able to replace NAs
-        iData(msidata) <- iData(msidata)[]
-    #end if
-
-    spectra(msidata)[is.na(spectra(msidata))] = 0
-
 ## run only if mz and pixels are > 0
 
 if (ncol(msidata)>0 & nrow(msidata) >0){
@@ -69,90 +60,29 @@
     ############################# single pixel ################################
     ###########################################################################
 
-    #if str( $pixel_conditional.pixel_type) == 'single_pixel':
-        print("single_pixel")
-
-        #for $chosenpixel in $pixel_conditional.repeatpixel: 
-
-            pixelname = paste0("x = ", $chosenpixel.inputx,", ", "y = ", $chosenpixel.inputy)
-
-
-
-        input_pixels = paste($chosenpixel.inputx, $chosenpixel.inputy, sep="_")
-        dataset_pixels = paste(coord(msidata)\$x, coord(msidata)\$y, sep="_")
-
-        pixelisvalid = as.character(input_pixels %in% dataset_pixels)
-
-
-
-            pixeldf = rbind(pixeldf, cbind(pixelname, pixelisvalid))
-
-            ############################# II) control image ####################
+    #if str( $pixel_conditional.pixel_type) == 'tabular_pixel':
+        print("tabular_pixel")
 
-                if (pixelisvalid == "TRUE"){
-
-                    image(msidata, mz=$chosenpixel.inputmz, ylim = c(maximumy+(0.2*maximumy),minimumy-1),
-                    colorkey=FALSE, plusminus = $chosenpixel.plusminusinDalton,
-                    main= paste0("x= ",$chosenpixel.inputx, ", y= ", $chosenpixel.inputy))
-
-                    abline(v=$chosenpixel.inputx, col ="$chosenpixel.inputcolour", lty="$chosenpixel.inputtype", lwd=$chosenpixel.inputwidth)
-                    abline(h=$chosenpixel.inputy, col ="$chosenpixel.inputcolour", lty="$chosenpixel.inputtype", lwd=$chosenpixel.inputwidth)
-
-            ##################### III) plot full mass spectrum #################
+        ## read and extract x,y, optional annotation information
+        spectra_tabular = read.delim("$pixel_conditional.pixel_file", header = $pixel_conditional.tabular_pixel_header, stringsAsFactors = FALSE)
 
-                    plot(msidata, coord=list(x=$chosenpixel.inputx, y=$chosenpixel.inputy), main="Mass spectrum of full m/z range")
-
-            ##################### IV) plot zoom-in mass spectrum ###############
+        #if $pixel_conditional.column_pixel_annotation:
 
-                    #if $chosenpixel.zoomedplot:
-
-                        #for $token in $chosenpixel.zoomedplot:
-
-                            minmasspixel = features(msidata, mz=$token.xlimmin)
-                            maxmasspixel = features(msidata, mz=$token.xlimmax)
+                spectra_input = spectra_tabular[,c($pixel_conditional.column_pixel_x, $pixel_conditional.column_pixel_y, $pixel_conditional.column_pixel_annotation)]
+                colnames(spectra_input) = c("x", "y", "annotation")
 
-                            plot(msidata[minmasspixel:maxmasspixel,], coord=list(x=$chosenpixel.inputx, y=$chosenpixel.inputy), 
-                                 xlim= c($token.xlimmin,$token.xlimmax))
-
-                        #end for
-                    #end if
-                }else{
-                    print("The pixel coordinates did not correspond to a real pixel")}
-        #end for
-
-    colnames(pixeldf) = c("pixel coordinates", "coordinates were found in this file")
-
-    ############################# sample pixel ################################
-    ###########################################################################
-
-    #elif str( $pixel_conditional.pixel_type) == 'sample_pixel':
-        print("sample pixels")
-
-        ## optional annotation from tabular file to obtain pixel groups (otherwise all pixels are considered to be one sample)
-
-        #if str($pixel_conditional.tabular_annotation.load_annotation) == 'yes_annotation':
+                input_pixels = paste(spectra_input[,1], spectra_input[,2], sep="_")
+                dataset_pixels = paste(coord(msidata)\$x, coord(msidata)\$y, sep="_")
+                pixelsofinterest = dataset_pixels %in% input_pixels
+                msidata = msidata[,pixelsofinterest]
 
-            ## read and extract x,y,annotation information
-            input_tabular = read.delim("$pixel_conditional.tabular_annotation.annotation_file", header = $pixel_conditional.tabular_annotation.tabular_header, stringsAsFactors = FALSE)
-            annotation_input = input_tabular[,c($pixel_conditional.tabular_annotation.column_x, $pixel_conditional.tabular_annotation.column_y, $pixel_conditional.tabular_annotation.column_names)]
-            colnames(annotation_input) = c("x", "y", "annotation")
-
-            ## merge with coordinate information of msidata
-            msidata_coordinates = cbind(coord(msidata)[,1:2], c(1:ncol(msidata)))
-            colnames(msidata_coordinates)[3] = "pixel_index"
-            merged_annotation = merge(msidata_coordinates, annotation_input, by=c("x", "y"), all.x=TRUE)
-            merged_annotation[is.na(merged_annotation)] = "NA"
-            merged_annotation = merged_annotation[order(merged_annotation\$pixel_index),]
-            msidata\$annotation = as.factor(merged_annotation[,4])
-
-        #end if
-
-        ##################### I) Sample: plot full mass spectrum ##############
-
-        ## coloured plot with mean over all spectra with the same annotation, if no annotation is provided all pixels are considered as one sample
-
-        if (!is.null(levels(msidata\$annotation))){
-            print("annotated samples")
+                ## merge with coordinate information of msidata
+                msidata_coordinates = data.frame(coord(msidata)\$x, coord(msidata)\$y, c(1:ncol(msidata)))
+                colnames(msidata_coordinates) = c("x", "y", "pixel_index")
+                merged_annotation = merge(msidata_coordinates, spectra_input, by=c("x", "y"), all.x=TRUE)
+                merged_annotation[is.na(merged_annotation)] = "NA"
+                merged_annotation = merged_annotation[order(merged_annotation\$pixel_index),]
+                msidata\$annotation = as.factor(merged_annotation[,4])
 
                     ## overview plot over annotated samples
                     number_combined = length(levels(msidata\$annotation))
@@ -170,13 +100,13 @@
                         legend_size = 6
                     }
 
-                    position_df = cbind(coord(msidata)[,1:2], as.factor(msidata\$annotation))
-                    colnames(position_df)[3] = "sample_name"
+                    position_df = data.frame(coord(msidata)\$x, coord(msidata)\$y, as.factor(msidata\$annotation))
+                    colnames(position_df) = c("x", "y", "sample_name")
 
                     combine_plot = ggplot(position_df, aes(x=x, y=y, fill=sample_name))+
                            geom_tile(height = 1, width=1)+
                            coord_fixed()+
-                           ggtitle("Spatial orientation of pixel annotations")+
+                           ggtitle("Spatial orientation of annotations")+
                            theme_bw()+
                            theme(plot.title = element_text(hjust = 0.5))+
                            theme(text=element_text(family="ArialMT", face="bold", size=12))+
@@ -198,36 +128,288 @@
                         key_legend = TRUE
                     }else{key_legend = FALSE}
 
-            plot(msidata, pixel=1:ncol(msidata), pixel.groups=msidata\$annotation, key=key_legend, col=hue_pal()(length(levels(msidata\$annotation))),superpose=TRUE, main="Average mass spectrum of full m/z range")
-        }else{
-            plot(msidata, pixel=1:ncol(msidata), key=TRUE, main="Average mass spectrum of full m/z range")}
+                #if $fullmz:
+                ## plot single tabular mz, average per annotation
+                    print(plot(msidata, run="infile", pixel.groups=msidata\$annotation, key=key_legend, col=hue_pal()(length(levels(msidata\$annotation))),superpose=TRUE, strip=FALSE, grid=$grid_variable), main="Average spectrum per group")
+                #end if
+
+                    pixeldf = data.frame(table(msidata\$annotation))
+                    colnames(pixeldf) = c("sample name", "number of pixels")
+
+
+            ##################### II) Sample: plot zoom-in mass spectrum ##########
+
+                #if str($mz_range.mz_range_options) == "manual_mz":
+
+                    #for $token in $mz_range.zoomed_sample:
+
+
+                minmasspixel = tryCatch(
+                        {
+                        features(msidata, mz=$token.xlimmin)
+                        },
+                        warning=function(cond) {
+                        ## if xlimmin is outside mz range, use min mz value
+                        return(features(msidata, mz=min(mz(msidata))))
+                        }
+                    )    
+
+                maxmasspixel = tryCatch(
+                        {
+                        features(msidata, mz=$token.xlimmax)
+                        },
+                        warning=function(cond) {
+                        ## if xlimax is outside mz range, use max mz value
+                        return(features(msidata, mz=max(mz(msidata))))
+                        }
+                    )   
+
+                        ## plot single tabular mz, average per annotation, manual zoom
+                        print(plot(msidata[minmasspixel:maxmasspixel,], run="infile", strip=FALSE,
+                        xlim= c($token.xlimmin,$token.xlimmax),pixel.groups=msidata\$annotation, grid = $grid_variable,
+                        key=key_legend,col=hue_pal()(length(levels(msidata\$annotation))), superpose=TRUE, main="Average spectrum per group"))
+                    #end for
+
+                #elif str($mz_range.mz_range_options) == "tabular_mz":
+
+                    input_mz = read.delim("$mz_range.mz_file", header = $mz_range.tabular_header, stringsAsFactors = FALSE)
+                    input_mz_features = input_mz[,c($mz_range.column_mz)]
+                    for (feature_count in input_mz_features){
+
+                        if (feature_count>min(mz(msidata))&feature_count<max(mz(msidata))){
+
+                            xlimmin = feature_count-$mz_range.minus_mz_tab
+                            xlimmax = feature_count+$mz_range.plus_mz_tab
+
+                            minmasspixel = features(msidata, mz=xlimmin)
+                            maxmasspixel = features(msidata, mz=xlimmax)
+
+                            ## plot single tabular mz, average per annotation, tabular zoom
+                            print(plot(msidata[minmasspixel:maxmasspixel,], run="infile", strip=FALSE, main="Average spectrum per group",
+                            xlim= c(xlimmin,xlimmax),pixel.groups=msidata\$annotation, grid = $grid_variable,
+                            key=key_legend,col=hue_pal()(length(levels(msidata\$annotation))), superpose=TRUE))
+                        }
+                    }
+
+                #end if
+
+        #elif str($pixel_conditional.column_pixel_annotation)== "None":
+
+                spectra_tabular = spectra_tabular[,c($pixel_conditional.column_pixel_x, $pixel_conditional.column_pixel_y)]
+                colnames(spectra_tabular) = c("x", "y")
+
+            dataset_pixels = data.frame(coord(msidata)\$x, coord(msidata)\$y)
+            colnames(dataset_pixels) = c("x", "y")
+            spectra_input = merge(dataset_pixels, spectra_tabular, by=c("x", "y"))
+            false_input = merge(spectra_tabular, spectra_input, by=c("x", "y"))
+
+                ## for loop for every valid spectrum (pixel)
+                for (pixel_count in 1:nrow(spectra_input)){
+
+                    x_coord = spectra_input[pixel_count,1]
+                    y_coord = spectra_input[pixel_count,2]
+
+
+            ##################### I) Sample: plot full mass spectrum ##############
+
+                    #if $fullmz:
+                    ## plot full mz for single tabular mz
+                        print(plot(msidata, coord=list(x=x_coord, y=y_coord), key=TRUE, grid = $grid_variable))
+                    #end if
+
+                    pixelname = paste0("x = ", x_coord,", ", "y = ", y_coord)
+
+                    input_pixels = paste(x_coord, y_coord, sep="_")
+                    dataset_pixels = paste(coord(msidata)\$x, coord(msidata)\$y, sep="_")
+                    pixelisvalid = as.character(input_pixels %in% dataset_pixels)
+
+                    pixeldf = rbind(pixeldf, cbind(pixelname, pixelisvalid))
+
+
+            ##################### II) Sample: plot zoom-in mass spectrum ##########
+
+            #if str($mz_range.mz_range_options) == "manual_mz":
+                #for $token in $mz_range.zoomed_sample:
+
+                minmasspixel = tryCatch(
+                        {
+                        features(msidata, mz=$token.xlimmin)
+                        },
+                        warning=function(cond) {
+                        ## if xlimmin is outside mz range, use min mz value
+                        return(features(msidata, mz=min(mz(msidata))))
+                        }
+                    )    
+
+                maxmasspixel = tryCatch(
+                        {
+                        features(msidata, mz=$token.xlimmax)
+                        },
+                        warning=function(cond) {
+                        ## if xlimax is outside mz range, use max mz value
+                        return(features(msidata, mz=max(mz(msidata))))
+                        }
+                    )   
+
+                ## same min and max not possible for plot
+                if (minmasspixel == maxmasspixel){
+                    if (maxmasspixel == nrow(msidata)){
+                        minmasspixel = minmasspixel-1
+                        }else{
+                            maxmasspixel = maxmasspixel+1
+                        }
+                }
+
+                    ## print single tabular mz; manual zoom
+                    print(plot(msidata[minmasspixel:maxmasspixel,], grid = $grid_variable, coord=list(x=x_coord, y=y_coord), key=TRUE, xlim= c($token.xlimmin,$token.xlimmax)))
+
+                #end for
+
+                #elif str($mz_range.mz_range_options) == "tabular_mz":
+
+                    input_mz = read.delim("$mz_range.mz_file", header = $mz_range.tabular_header, stringsAsFactors = FALSE)
+                    input_mz_features = input_mz[,c($mz_range.column_mz)]
+                    for (feature_count in input_mz_features){
+
+                        if (feature_count>min(mz(msidata))&feature_count<max(mz(msidata))){
+
+                            xlimmin = feature_count-$mz_range.minus_mz_tab
+                            xlimmax = feature_count+$mz_range.plus_mz_tab
+
+                            minmasspixel = tryCatch(
+                                    {
+                                    features(msidata, mz=xlimmin)
+                                    },
+                                    warning=function(cond) {
+                                    ## if xlimmin is outside mz range, use min mz value
+                                    return(features(msidata, mz=min(mz(msidata))))
+                                    }
+                                )    
+
+                            maxmasspixel = tryCatch(
+                                    {
+                                    maxmasspixel = features(msidata, mz=xlimmax)
+                                    },
+                                    warning=function(cond) {
+                                    ## if xlimax is outside mz range, use max mz value
+                                    return(features(msidata, mz=max(mz(msidata))))
+                                    }
+                                )   
+
+                            ## same min and max not possible for plot
+                            if (minmasspixel == maxmasspixel){
+                                if (maxmasspixel == nrow(msidata)){
+                                    minmasspixel = minmasspixel-1
+                                    }else{
+                                        maxmasspixel = maxmasspixel+1
+                                    }
+                            }
+
+                                ## print single tabular mz; tabular zoom
+                                print(plot(msidata[minmasspixel:maxmasspixel,], grid = $grid_variable, coord=list(x=x_coord, y=y_coord), key=TRUE, xlim= c(xlimmin,xlimmax)))
+                            }
+                        }
+
+                #end if
+
+            }
+
+                    colnames(pixeldf) = c("pixel coordinates", "coordinates were found in this file")
+
+        #end if
+
+
+    ############################# all pixel ################################
+    ###########################################################################
+
+    #elif str( $pixel_conditional.pixel_type) == 'all_pixel':
+        print("all pixels")
+
+        ##################### I) Sample: plot full mass spectrum ##############
+
+                    #if $fullmz:
+
+                        print(plot(msidata, run="infile", key=TRUE, strip=FALSE, main="Average spectrum", grid = $grid_variable))
+                    #end if
 
         ##################### II) Sample: plot zoom-in mass spectrum ##########
 
-        #if $pixel_conditional.zoomed_sample:
-            #for $token in $pixel_conditional.zoomed_sample:
-                print("zoomed sample pixels")
+        #if str($mz_range.mz_range_options) == "manual_mz":
+            #for $token in $mz_range.zoomed_sample:
 
-                minmasspixel = features(msidata, mz=$token.xlimmin)
-                maxmasspixel = features(msidata, mz=$token.xlimmax)
+                minmasspixel = tryCatch(
+                        {
+                        features(msidata, mz=$token.xlimmin)
+                        },
+                        warning=function(cond) {
+                        ## if xlimmin is outside mz range, use min mz value
+                        return(features(msidata, mz=min(mz(msidata))))
+                        }
+                    )    
 
-                ## coloured plot with mean over all spectra for annotation group, otherwise only 1 black plot
-                if (!is.null(levels(msidata\$annotation))){
-                    print("annotation samples")
-                    plot(msidata[minmasspixel:maxmasspixel,], pixel=1:ncol(msidata),
-                    xlim= c($token.xlimmin,$token.xlimmax),pixel.groups=msidata\$annotation,
-                    key=key_legend,col=hue_pal()(length(levels(msidata\$annotation))), superpose=TRUE)
-                }else{
-                    plot(msidata[minmasspixel:maxmasspixel,], pixel=1:ncol(msidata), key=TRUE, xlim= c($token.xlimmin,$token.xlimmax))}
+                maxmasspixel = tryCatch(
+                        {
+                        features(msidata, mz=$token.xlimmax)
+                        },
+                        warning=function(cond) {
+                        ## if xlimax is outside mz range, use max mz value
+                        return(features(msidata, mz=max(mz(msidata))))
+                        }
+                    )   
+
+                ## same min and max not possible for plot
+                if (minmasspixel == maxmasspixel){
+                    if (maxmasspixel == nrow(msidata)){
+                        minmasspixel = minmasspixel-1
+                        }else{
+                            maxmasspixel = maxmasspixel+1
+                        }
+                }
+
+                    print(plot(msidata[minmasspixel:maxmasspixel,], grid = $grid_variable, main="Average spectrum", run = "infile", strip=FALSE, key=TRUE, xlim= c($token.xlimmin,$token.xlimmax)))
 
             #end for
+
+        #elif str($mz_range.mz_range_options) == "tabular_mz":
+
+            input_mz = read.delim("$mz_range.mz_file", header = $mz_range.tabular_header, stringsAsFactors = FALSE)
+            input_mz_features = input_mz[,c($mz_range.column_mz)]
+            for (feature_count in input_mz_features){
+
+                if (feature_count>min(mz(msidata))&feature_count<max(mz(msidata))){
+
+                    xlimmin = feature_count-$mz_range.minus_mz_tab
+                    xlimmax = feature_count+$mz_range.plus_mz_tab
+
+                            minmasspixel = tryCatch(
+                                    {
+                                    features(msidata, mz=xlimmin)
+                                    },
+                                    warning=function(cond) {
+                                    ## if xlimmin is outside mz range, use min mz value
+                                    return(features(msidata, mz=min(mz(msidata))))
+                                    }
+                                )    
+
+                            maxmasspixel = tryCatch(
+                                    {
+                                    maxmasspixel = features(msidata, mz=xlimmax)
+                                    },
+                                    warning=function(cond) {
+                                    ## if xlimax is outside mz range, use max mz value
+                                    return(features(msidata, mz=max(mz(msidata))))
+                                    }
+                                )   
+
+                        print(plot(msidata[minmasspixel:maxmasspixel,], grid = $grid_variable, run="infile", key=TRUE, strip=FALSE, main="Average spectrum", xlim= c(xlimmin,xlimmax)))
+                }
+            }
+
+
         #end if
 
-        if (!is.null(levels(msidata\$annotation))){
-            pixeldf = data.frame(table(msidata\$annotation))
-        }else{
-            pixeldf = data.frame("$filename", ncol(msidata))}
-        colnames(pixeldf) = c("sample name", "number of pixels")
+            pixeldf = data.frame("$filename", ncol(msidata))
+            colnames(pixeldf) = c("sample name", "number of pixels")
 
     #end if
 
@@ -274,54 +456,44 @@
         <expand macro="reading_msidata"/>
         <expand macro="pdf_filename"/>
         <conditional name="pixel_conditional">
-            <param name="pixel_type" type="select" label="Select if you want to plot the mass spectrum of a single pixel or the average spectrum of all pixels of a sample">
-                <option value="single_pixel" selected="True">Single pixel</option>
-                <option value="sample_pixel">Average spectrum for each sample</option>
+            <param name="pixel_type" type="select" label="Choose spectra (pixel)">
+                <option value="all_pixel" selected="True" >All spectra</option>
+                <option value="tabular_pixel">Single spectra</option>
             </param>
-            <when value="single_pixel">
-                <repeat name="repeatpixel" title="Plot mass spectra for pixel of interest" min="1" max="20">
-                    <param name="inputx" type="integer" value="" label="x-coordinate of pixel of interest" help="x-value of the pixel of interest"/>
-                    <param name="inputy" type="integer" value="" label="y-coordinate of pixel of interest" help="y-value of the pixel of interest"/>
-                    <param name="inputmz" type="float" value="1296.7" label="Next parameters are to control heatmap image which will be plotted, define m/z here" help="m/z will be displayed as heatmap and the pixel of interest will be visualized by the intersection of two lines"/>
-                    <param name="plusminusinDalton" value="0.25" type="float" label="m/z range for this m/z value" help="plusminus m/z window "/>
-                    <param name="inputcolour" type="select" label="Select the colour for the lines at x and y position">
-                        <option value="white" selected="True">white</option>
-                        <option value="black">black</option>
-                        <option value="grey">grey</option>
-                        <option value="blue">blue</option>
-                        <option value="red">red</option>
-                        <option value="green">green</option>
-                    </param>
-                    <param name="inputtype" type="select" label="Select the line type for the lines at x and y position">
-                        <option value="solid" selected="True">solid</option>
-                        <option value="dashed">dashed</option>
-                        <option value="dotted">dotted</option>
-                        <option value="longdash">longdash</option>
-                    </param>
-                    <param name="inputwidth" type="integer" value="2" label="Select the width of the lines at x and y position"/>
-                    <repeat name="zoomedplot" title="Zoomed in plots with m/z min and m/z max to define the plot window" min="0" max="50">
-                        <param name="xlimmin" type="integer" value="" label="lower m/z boundary for plotting window" help="minimum m/z for zoomed in window"/>
-                        <param name="xlimmax" type="integer" value="" label="upper m/z boundary for plotting window" help="maximum m/z for zoomed in window"/>
-                    </repeat>
-                </repeat>
+            <when value="tabular_pixel">
+                <param name="pixel_file" type="data" format="tabular" label="Load tabular file with pixel coordinates"
+                help="Two or three columns: x values, y values, optionally annotations"/>
+                <param name="column_pixel_x" data_ref="pixel_file" label="Column with x values" type="data_column"/>
+                <param name="column_pixel_y" data_ref="pixel_file" label="Column with y values" type="data_column"/>
+                <param name="column_pixel_annotation" data_ref="pixel_file" optional="True" label="Column with annotations" type="data_column"/>
+                <param name="tabular_pixel_header" type="boolean" label="Tabular files contain a header line" truevalue="TRUE" falsevalue="FALSE"/>
+            </when>
+            <when value="all_pixel">
             </when>
-            <when value="sample_pixel">
-            <conditional name="tabular_annotation">
-                <param name="load_annotation" type="select" label="Use pixel annotation from tabular file for spectra plots">
-                    <option value="no_annotation" selected="True">pixels belong into one group only</option>
-                    <option value="yes_annotation">group pixels according to annotations</option>
-                </param>
-                    <when value="yes_annotation">
-                        <expand macro="reading_pixel_annotations"/>
-                    </when>
-                    <when value="no_annotation"/>
-            </conditional>
-                <repeat name="zoomed_sample" title="Zoomed in plots with m/z min and m/z max to define the plot window" min="0" max="50">
-                    <param name="xlimmin" type="integer" value="" label="lower m/z boundary for plotting window" help="minimum m/z for zoomed in window"/>
-                    <param name="xlimmax" type="integer" value="" label="upper m/z boundary for plotting window" help="maximum m/z for zoomed in window"/>
+        </conditional>
+        <param name="fullmz" type="boolean" label="Plot complete m/z range" checked="True" truevalue="TRUE" falsevalue="FALSE"/>
+        <conditional name="mz_range">
+            <param name="mz_range_options" type="select" label="zoomed in m/z range">
+                <option value="none_mz" selected="True">no m/z range</option>
+                <option value="manual_mz" >Manual input</option>
+                <option value="tabular_mz">Tabular file</option>
+            </param>
+            <when value="none_mz"/>
+            <when value="tabular_mz">
+                <param name="minus_mz_tab" type="float" value="" label="m/z value to subtract from m/z values in tabular file = lower m/z boundary"/>
+                <param name="plus_mz_tab" type="float" value="" label="m/z value to add to m/z values in tabular file = upper m/z boundary"/>
+                <param name="mz_file" type="data" format="tabular" label="Load tabular file with m/z values"/>
+                <param name="column_mz" data_ref="mz_file" label="Column with mz values" type="data_column"/>
+                <param name="tabular_header" type="boolean" label="Tabular files contain a header line" truevalue="TRUE" falsevalue="FALSE"/>
+            </when>
+            <when value="manual_mz">
+                <repeat name="zoomed_sample" title="Define min m/z and max m/z for the plotting window" min="1">
+                    <param name="xlimmin" type="float" value="" label="lower m/z boundary for plotting window"/>
+                    <param name="xlimmax" type="float" value="" label="upper m/z boundary for plotting window"/>
                 </repeat>
             </when>
         </conditional>
+        <param name="grid_variable" type="boolean" label="Add grid to plot" truevalue="TRUE" falsevalue="FALSE"/>
     </inputs>
     <outputs>
         <data format="pdf" name="plots" from_work_dir="mzplots.pdf" label="${tool.name} on ${on_string}:results"/>
@@ -330,103 +502,136 @@
         <test>
             <expand macro="infile_imzml"/>
             <conditional name="pixel_conditional">
-                <param name="pixel_type" value="single_pixel"/>
-                    <repeat name="repeatpixel">
-                        <param name="plusminusinDalton" value="0.25"/>
-                        <param name="inputx" value="3"/>
-                        <param name="inputy" value="3"/>
-                        <repeat name="zoomedplot">
-                            <param name="xlimmin" value="310"/>
-                            <param name="xlimmax" value="320"/>
-                        </repeat>
-                        <repeat name="zoomedplot">
-                            <param name="xlimmin" value="350"/>
-                            <param name="xlimmax" value="400"/>
-                        </repeat>
-                        <repeat name="zoomedplot">
-                            <param name="xlimmin" value="400"/>
-                            <param name="xlimmax" value="420"/>
-                        </repeat>
+                <param name="pixel_type" value="tabular_pixel"/>
+                <param name="pixel_file" value="spectra_1_pixel.tabular"/>
+                <param name="column_pixel_x" value="1"/>
+                <param name="column_pixel_y" value="2"/>
+                <param name="tabular_pixel_header" value="FALSE"/>
+            </conditional>
+                <param name="fullmz" value="TRUE"/>
+                <conditional name="mz_range">
+                    <param name="mz_range_options" value="manual_mz"/>
+                    <repeat name="zoomed_sample">
+                        <param name="xlimmin" value="310"/>
+                        <param name="xlimmax" value="320"/>
                     </repeat>
-                    <repeat name="repeatpixel">
-                        <param name="plusminusinDalton" value="0.25"/>
-                        <param name="inputx" value="2"/>
-                        <param name="inputy" value="2"/>
+                   <repeat name="zoomed_sample">
+                        <param name="xlimmin" value="350"/>
+                        <param name="xlimmax" value="400"/>
                     </repeat>
-                    <repeat name="repeatpixel">
-                        <param name="plusminusinDalton" value="0.25"/>
-                        <param name="inputx" value="1"/>
-                        <param name="inputy" value="1"/>
+                   <repeat name="zoomed_sample">
+                        <param name="xlimmin" value="360"/>
+                        <param name="xlimmax" value="360.8"/>
                     </repeat>
                 </conditional>
+                <param name="grid_variable" value="TRUE"/>
             <output name="plots" file="Plot_imzml.pdf" compare="sim_size"/>
         </test>
         <test>
             <expand macro="infile_analyze75"/>
             <conditional name="pixel_conditional">
-                <param name="pixel_type" value="single_pixel"/>
-                    <repeat name="repeatpixel">
-                        <param name="plusminusinDalton" value="0.25"/>
-                        <param name="inputx" value="5"/>
-                        <param name="inputy" value="2"/>
-                        <repeat name="zoomedplot">
-                            <param name="xlimmin" value="840"/>
-                            <param name="xlimmax" value="850"/>
-                        </repeat>
+                <param name="pixel_type" value="tabular_pixel"/>
+                <param name="pixel_file" value="spectra_1_pixel.tabular"/>
+                <param name="column_pixel_x" value="1"/>
+                <param name="column_pixel_y" value="2"/>
+                <param name="tabular_pixel_header" value="TRUE"/>
+            </conditional>
+                <param name="fullmz" value="TRUE"/>
+                <conditional name="mz_range">
+                    <param name="mz_range_options" value="manual_mz"/>
+                    <repeat name="zoomed_sample">
+                        <param name="xlimmin" value="840"/>
+                        <param name="xlimmax" value="850"/>
                     </repeat>
-                    <repeat name="repeatpixel">
-                        <param name="plusminusinDalton" value="0.25"/>
-                        <param name="inputx" value="2"/>
-                        <param name="inputy" value="2"/>
-                    </repeat>
-            </conditional>
+                </conditional>
+                <param name="grid_variable" value="FALSE"/>
             <output name="plots" file="Plot_analyze75.pdf" compare="sim_size"/>
         </test>
         <test>
             <expand macro="infile_analyze75"/>
             <conditional name="pixel_conditional">
-                <param name="pixel_type" value="sample_pixel"/>
-                <conditional name="tabular_annotation">
-
-                    <param name="load_annotation" value="yes_annotation"/>
-                    <param name="annotation_file" value="annotations.tabular" ftype="tabular"/>
-                    <param name="column_x" value="1"/>
-                    <param name="column_y" value="2"/>
-                    <param name="column_names" value="4"/>
-                    <param name="tabular_header" value="TRUE"/>
-
-
-
+                <param name="pixel_type" value="tabular_pixel"/>
+                <param name="pixel_file" value="annotations.tabular"/>
+                <param name="column_pixel_x" value="1"/>
+                <param name="column_pixel_y" value="2"/>
+                <param name="column_pixel_annotation" value="4"/>
+                <param name="tabular_pixel_header" value="TRUE"/>
+            </conditional>
+                <param name="fullmz" value="FALSE"/>
+                <conditional name="mz_range">
+                    <param name="mz_range_options" value="manual_mz"/>
+                    <repeat name="zoomed_sample">
+                        <param name="xlimmin" value="1250"/>
+                        <param name="xlimmax" value="1270"/>
+                    </repeat>
                 </conditional>
-                <repeat name="zoomed_sample">
-                     <param name="xlimmin" value="1250"/>
-                     <param name="xlimmax" value="1270"/>
-                 </repeat>
-            </conditional>
+                <param name="grid_variable" value="FALSE"/>
             <output name="plots" file="Plot_analyze75_allpixels.pdf" compare="sim_size"/>
         </test>
         <test>
             <param name="infile" value="3_files_combined.RData" ftype="rdata"/>
             <conditional name="pixel_conditional">
-                <param name="pixel_type" value="sample_pixel"/>
+                <param name="pixel_type" value="all_pixel"/>
+            </conditional>
+                <param name="fullmz" value="TRUE"/>
+                <conditional name="mz_range">
+                    <param name="mz_range_options" value="manual_mz"/>
                     <repeat name="zoomed_sample">
-                         <param name="xlimmin" value="350"/>
-                         <param name="xlimmax" value="360"/>
-                     </repeat>
-            </conditional>
+                        <param name="xlimmin" value="350"/>
+                        <param name="xlimmax" value="360"/>
+                    </repeat>
+                </conditional>
+                <param name="grid_variable" value="FALSE"/>
             <output name="plots" file="Plot_rdata.pdf" compare="sim_size"/>
         </test>
         <test>
-            <param name="infile" value="empty_spectra.rdata" ftype="rdata"/>
+            <expand macro="processed_infile_imzml"/>
+            <conditional name="processed_cond">
+                <param name="processed_file" value="processed"/>
+                <param name="accuracy" value="50"/>
+                <param name="units" value="ppm"/>
+            </conditional>
             <conditional name="pixel_conditional">
-                <param name="pixel_type" value="single_pixel"/>
-                    <repeat name="repeatpixel">
-                        <param name="plusminusinDalton" value="0.1"/>
-                        <param name="inputx" value="1"/>
-                        <param name="inputy" value="1"/>
+                <param name="pixel_type" value="all_pixel"/>
+            </conditional>
+                <param name="fullmz" value="FALSE"/>
+                <conditional name="mz_range">
+                    <param name="mz_range_options" value="manual_mz"/>
+                    <repeat name="zoomed_sample">
+                        <param name="xlimmin" value="350"/>
+                        <param name="xlimmax" value="350.5"/>
+                    </repeat>
+                    <repeat name="zoomed_sample">
+                        <param name="xlimmin" value="600"/>
+                        <param name="xlimmax" value="650"/>
                     </repeat>
+                </conditional>
+                <param name="grid_variable" value="TRUE"/>
+            <output name="plots" file="Plot_processed.pdf" compare="sim_size"/>
+        </test>
+        <test>
+        <param name="infile" value="" ftype="imzml">
+            <composite_data value="preprocessing_results1.imzml"/>
+            <composite_data value="preprocessing_results1.ibd"/>
+        </param>
+        <param name="centroids" value="TRUE"/>
+            <conditional name="pixel_conditional">
+                <param name="pixel_type" value="all_pixel"/>
             </conditional>
-            <output name="plots" file="Plot_empty_spectra.pdf" compare="sim_size"/>
+                <param name="fullmz" value="TRUE"/>
+                <conditional name="mz_range">
+                    <param name="mz_range_options" value="manual_mz"/>
+                    <repeat name="zoomed_sample">
+                        <param name="xlimmin" value="328"/>
+                        <param name="xlimmax" value="330"/>
+                    </repeat>
+                    <repeat name="zoomed_sample">
+                        <param name="xlimmin" value="335"/>
+                        <param name="xlimmax" value="340"/>
+                    </repeat>
+                </conditional>
+            <param name="grid_variable" value="TRUE"/>
+            <output name="plots" file="Plot_picked.pdf" compare="sim_size"/>
         </test>
     </tests>
     <help><![CDATA[
@@ -438,30 +643,39 @@
 This tool uses the Cardinal plot function to generate (zoomed in) mass spectra plots of mass spectrometry imaging data.
 
 @MSIDATA_INPUT_DESCRIPTION@
+
 @SPECTRA_TABULAR_INPUT_DESCRIPTION@
 
+@MZ_TABULAR_INPUT_DESCRIPTION@
+
 **Options**
 
-- "single pixel": Returns a full mass spectrum plot for one pixel, which is defined by its x- and y-coordinates
+*Choosing spectra*
+
+- "All spectra": Plots average mass spectra (mean of all spectra)
 
-    - Enter the x and y coordinates of your pixel of interest
-    - To have a visual control for the selected pixel, a heatmap of a m/z of interest will be drawn. Two intersecting lines will show the pixel location. This procedure requires an m/z of interest together with a m/z range and for the lines the colour and type.
-    - Additionally zoom into mass spectra plots is possible by providing the minimum and maximum m/z value to define the limits of the plot
+- "Single spectra": Returns a full mass spectrum plot for each input spectrum, which is defined by its x- and y-coordinates
 
-- "All pixels of a sample": Returns a full average mass spectrum plot with different colours for each pixel annotation group, without annotations the average of all pixels is plotted
-
-    - Additionally zoom into mass spectra plots is possible by providing the minimum and maximum m/z value to define the limits of the plot
+    - the annotation column is optional: 
+    - without annotation column: plots a separate mass spectrum for every input spectrum
+    - with annotation column: plots average mass spectra for each annotation group in different colours
 
 
-**Tip** 
+*Choosing m/z axis*
+
+- "Plot complete m/z range": Full m/z range is plotted
 
-- Corresponding m/z intensity pairs for single spectra can be obtained with the filtering tool option "ranges for x and y" and afterwards using the imzml tabular exporter tool
-- Plots will only be drawn for pixels that exist in the MSI data, pixel that are outside the dataset will be "False" in the overview table on the last page of the pdf
+- "zoomed in m/z range": Only a customized m/z range is plotted
+
+
+    - "Manual input": Provide the minimum and maximum m/z value to define the m/z axis of the plot
+
+    - "Tabular input": File with m/z values of interest. Needs manual choice of m/z values to subtract and add from the input m/z values to generate the m/z axis of the plot
 
 
 **Output**
 
-- Pdf with the selected mass spectra plots and additional x-y grid plots
+- Single Pdf with all mass spectra plots
 
 
 ]]>
diff -r b2d28fef8877 -r f64aadd66808 test-data/112_auto_combined.imzml
--- a/test-data/112_auto_combined.imzml	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/112_auto_combined.imzml	Thu Apr 23 11:55:54 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" />
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diff -r b2d28fef8877 -r f64aadd66808 test-data/112_auto_combined.imzml.txt
--- a/test-data/112_auto_combined.imzml.txt	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/112_auto_combined.imzml.txt	Thu Apr 23 11:55:54 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 556
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--rw-r--r-- 1 meli meli  25811 Dez 11 00:10 imzml
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+-rw-r--r-- 1 meli meli  27497 Apr 21 12:46 imzml
diff -r b2d28fef8877 -r f64aadd66808 test-data/112_auto_combined_QC.pdf
Binary file test-data/112_auto_combined_QC.pdf has changed
diff -r b2d28fef8877 -r f64aadd66808 test-data/123_combined.imzml
--- a/test-data/123_combined.imzml	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/123_combined.imzml	Thu Apr 23 11:55:54 2020 +0000
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diff -r b2d28fef8877 -r f64aadd66808 test-data/123_combined.imzml.txt
--- a/test-data/123_combined.imzml.txt	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/123_combined.imzml.txt	Thu Apr 23 11:55:54 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 452
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--rw-r--r-- 1 meli meli  21511 Dez 11 00:02 imzml
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+-rw-r--r-- 1 meli meli  22855 Apr 21 12:41 imzml
diff -r b2d28fef8877 -r f64aadd66808 test-data/123_combined_QC.pdf
Binary file test-data/123_combined_QC.pdf has changed
diff -r b2d28fef8877 -r f64aadd66808 test-data/123_combined_auto.imzml
--- a/test-data/123_combined_auto.imzml	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/123_combined_auto.imzml	Thu Apr 23 11:55:54 2020 +0000
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diff -r b2d28fef8877 -r f64aadd66808 test-data/123_combined_auto.imzml.txt
--- a/test-data/123_combined_auto.imzml.txt	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/123_combined_auto.imzml.txt	Thu Apr 23 11:55:54 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
diff -r b2d28fef8877 -r f64aadd66808 test-data/123_combined_auto.pdf
Binary file test-data/123_combined_auto.pdf has changed
diff -r b2d28fef8877 -r f64aadd66808 test-data/12_combined.imzml
--- a/test-data/12_combined.imzml	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/12_combined.imzml	Thu Apr 23 11:55:54 2020 +0000
@@ -9,8 +9,8 @@
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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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diff -r b2d28fef8877 -r f64aadd66808 test-data/12_combined.imzml.txt
--- a/test-data/12_combined.imzml.txt	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/12_combined.imzml.txt	Thu Apr 23 11:55:54 2020 +0000
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diff -r b2d28fef8877 -r f64aadd66808 test-data/12_combined_QC.pdf
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diff -r b2d28fef8877 -r f64aadd66808 test-data/2123_auto_combined.imzml
--- a/test-data/2123_auto_combined.imzml	Wed Mar 25 09:21:19 2020 +0000
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diff -r b2d28fef8877 -r f64aadd66808 test-data/2123_auto_combined.imzml.txt
--- a/test-data/2123_auto_combined.imzml.txt	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/2123_auto_combined.imzml.txt	Thu Apr 23 11:55:54 2020 +0000
@@ -1,4 +1,4 @@
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diff -r b2d28fef8877 -r f64aadd66808 test-data/2123_auto_combined_QC.pdf
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diff -r b2d28fef8877 -r f64aadd66808 test-data/Heatmaps_LM8_file16.pdf
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diff -r b2d28fef8877 -r f64aadd66808 test-data/Heatmaps_analyze75.pdf
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diff -r b2d28fef8877 -r f64aadd66808 test-data/Heatmaps_imzml.pdf
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diff -r b2d28fef8877 -r f64aadd66808 test-data/Heatmaps_processed.pdf
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diff -r b2d28fef8877 -r f64aadd66808 test-data/Heatmaps_rdata.pdf
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diff -r b2d28fef8877 -r f64aadd66808 test-data/Plot_analyze75.pdf
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diff -r b2d28fef8877 -r f64aadd66808 test-data/Plot_analyze75_allpixels.pdf
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diff -r b2d28fef8877 -r f64aadd66808 test-data/Plot_empty_spectra.pdf
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diff -r b2d28fef8877 -r f64aadd66808 test-data/Plot_imzml.pdf
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diff -r b2d28fef8877 -r f64aadd66808 test-data/Plot_picked.pdf
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diff -r b2d28fef8877 -r f64aadd66808 test-data/Plot_processed.pdf
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diff -r b2d28fef8877 -r f64aadd66808 test-data/Plot_rdata.pdf
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diff -r b2d28fef8877 -r f64aadd66808 test-data/QC_rdata.pdf
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diff -r b2d28fef8877 -r f64aadd66808 test-data/analyze75.svg
--- a/test-data/analyze75.svg	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/analyze75.svg	Thu Apr 23 11:55:54 2020 +0000
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diff -r b2d28fef8877 -r f64aadd66808 test-data/centroids_proc.pdf
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Binary file test-data/centroids_rdata.pdf has changed
diff -r b2d28fef8877 -r f64aadd66808 test-data/classes_proc.tabular
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/classes_proc.tabular	Thu Apr 23 11:55:54 2020 +0000
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diff -r b2d28fef8877 -r f64aadd66808 test-data/classes_ssc.tabular
--- a/test-data/classes_ssc.tabular	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/classes_ssc.tabular	Thu Apr 23 11:55:54 2020 +0000
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-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
+xy_3_3	3	3	1	1
diff -r b2d28fef8877 -r f64aadd66808 test-data/cluster_skm.RData
Binary file test-data/cluster_skm.RData has changed
diff -r b2d28fef8877 -r f64aadd66808 test-data/cluster_skm.tabular
--- a/test-data/cluster_skm.tabular	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/cluster_skm.tabular	Thu Apr 23 11:55:54 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
-xy_1_1	1	1	1	1	1	1	1	3
-xy_2_1	2	1	2	2	2	2	2	2
-xy_3_1	3	1	2	3	1	3	1	3
-xy_1_2	1	2	1	1	1	1	1	3
-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
+xy_3_1	3	1	1	1	1	1	1	1
+xy_1_2	1	2	2	2	2	2	2	2
+xy_2_2	2	2	1	1	1	1	1	1
+xy_3_2	3	2	1	1	1	1	1	1
 xy_1_3	1	3	1	1	1	1	1	1
-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
diff -r b2d28fef8877 -r f64aadd66808 test-data/features_out1.tabular
--- a/test-data/features_out1.tabular	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/features_out1.tabular	Thu Apr 23 11:55:54 2020 +0000
@@ -1,1200 +1,1200 @@
 mz_names	mz	sample_mean	sample_median	sample_sd	sample_sem	intensity_sum	number_peaks
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-mz_302.08	302.083343505859	0	0	0	NA	0	0
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+mz_302.083343505859	302.083343505859	0	0	0	NA	0	0
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 mz_303.25	303.25	9.25846532935131e-27	0	2.77753959880539e-26	300	8.33261879641618e-26	1
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-mz_395.08	395.083343505859	0.0184477733241187	0	0.0553433199723562	300	0.166029959917068	1
-mz_395.17	395.166687011719	0.0266578296820323	0	0.0799734890460968	300	0.23992046713829	1
+mz_395.083343505859	395.083343505859	0.0184477733241187	0	0.0553433199723562	300	0.166029959917068	1
+mz_395.166687011719	395.166687011719	0.0266578296820323	0	0.0799734890460968	300	0.23992046713829	1
 mz_395.25	395.25	0.00797830025356506	0	0.0239349007606451	299.999999999372	0.0718047022820855	3
-mz_395.33	395.333343505859	0.000664044533756774	0	0.00199213360125668	299.999999997946	0.00597640080381097	3
-mz_395.42	395.416687011719	2.3483711025863e-06	0	7.04511330685814e-06	299.999999961643	2.11353399232767e-05	3
+mz_395.333343505859	395.333343505859	0.000664044533756774	0	0.00199213360125668	299.999999997946	0.00597640080381097	3
+mz_395.416687011719	395.416687011719	2.3483711025863e-06	0	7.04511330685814e-06	299.999999961643	2.11353399232767e-05	3
 mz_395.5	395.5	7.43927608305562e-07	0	2.23178282491669e-06	300	6.69534847475006e-06	1
-mz_395.58	395.583343505859	6.90299404797972e-08	0	2.07089821439392e-07	300	6.21269464318175e-07	1
-mz_395.67	395.666687011719	1.8832702658579e-06	0	5.64981079757369e-06	300	1.69494323927211e-05	1
+mz_395.583343505859	395.583343505859	6.90299404797972e-08	0	2.07089821439392e-07	300	6.21269464318175e-07	1
+mz_395.666687011719	395.666687011719	1.8832702658579e-06	0	5.64981079757369e-06	300	1.69494323927211e-05	1
 mz_395.75	395.75	1.11411302188891e-06	0	3.34233906566277e-06	299.999999999644	1.00270171970002e-05	3
-mz_395.83	395.833343505859	0.00641972455004078	0	0.0192585391721239	299.990116741092	0.057777520950367	4
-mz_395.92	395.916687011719	0.0568685135779709	0	0.170605540218281	299.999999093292	0.511816622201738	4
+mz_395.833343505859	395.833343505859	0.00641972455004078	0	0.0192585391721239	299.990116741092	0.057777520950367	4
+mz_395.916687011719	395.916687011719	0.0568685135779709	0	0.170605540218281	299.999999093292	0.511816622201738	4
 mz_396	396	0.0390677287535075	0	0.117203185917579	299.999999122181	0.351609558781568	3
-mz_396.08	396.083343505859	0.00761631464122049	0	0.0228489438624743	299.99999919663	0.0685468317709844	2
-mz_396.17	396.166687011719	0	0	0	NA	0	0
+mz_396.083343505859	396.083343505859	0.00761631464122049	0	0.0228489438624743	299.99999919663	0.0685468317709844	2
+mz_396.166687011719	396.166687011719	0	0	0	NA	0	0
 mz_396.25	396.25	1.25154553387583e-10	0	3.75463660162719e-10	299.999999999977	1.12639098048824e-09	2
-mz_396.33	396.333343505859	3.42904809486139e-11	0	1.02871442845609e-10	299.999999999321	3.08614328537525e-10	3
-mz_396.42	396.416687011719	2.30604867764837e-12	0	6.91814603288692e-12	299.999999997477	2.07544380988353e-11	3
+mz_396.333343505859	396.333343505859	3.42904809486139e-11	0	1.02871442845609e-10	299.999999999321	3.08614328537525e-10	3
+mz_396.416687011719	396.416687011719	2.30604867764837e-12	0	6.91814603288692e-12	299.999999997477	2.07544380988353e-11	3
 mz_396.5	396.5	4.06171644194714e-06	0	1.21851492883764e-05	299.999999077607	3.65554479775242e-05	4
-mz_396.58	396.583343505859	1.28880310833658e-06	0	3.86640931417449e-06	299.999999159279	1.15992279750292e-05	2
-mz_396.67	396.666687011719	1.19932843361377e-07	0	3.5979852924763e-07	299.999999302525	1.0793955902524e-06	2
+mz_396.583343505859	396.583343505859	1.28880310833658e-06	0	3.86640931417449e-06	299.999999159279	1.15992279750292e-05	2
+mz_396.666687011719	396.666687011719	1.19932843361377e-07	0	3.5979852924763e-07	299.999999302525	1.0793955902524e-06	2
 mz_396.75	396.75	9.85288224826943e-15	0	2.95586467448083e-14	300	8.86759402344249e-14	1
-mz_396.83	396.833343505859	4.96342371199506e-15	0	1.48902711359651e-14	299.999999999595	4.46708134079555e-14	3
-mz_396.92	396.916687011719	7.61762987489752e-16	0	2.2852889624605e-15	299.99999999885	6.85586688740777e-15	3
+mz_396.833343505859	396.833343505859	4.96342371199506e-15	0	1.48902711359651e-14	299.999999999595	4.46708134079555e-14	3
+mz_396.916687011719	396.916687011719	7.61762987489752e-16	0	2.2852889624605e-15	299.99999999885	6.85586688740777e-15	3
 mz_397	397	0.00431232982211643	0	0.0129369894663493	300	0.0388109683990479	3
-mz_397.08	397.083343505859	0.032068928082784	0	0.0962067842483521	300	0.288620352745056	2
-mz_397.17	397.166687011719	0.0199043717649248	0	0.0597131152947744	300	0.179139345884323	2
+mz_397.083343505859	397.083343505859	0.032068928082784	0	0.0962067842483521	300	0.288620352745056	2
+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
diff -r b2d28fef8877 -r f64aadd66808 test-data/features_out3.tabular
--- a/test-data/features_out3.tabular	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/features_out3.tabular	Thu Apr 23 11:55:54 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
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 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
diff -r b2d28fef8877 -r f64aadd66808 test-data/features_out4.tabular
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/features_out4.tabular	Thu Apr 23 11:55:54 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
+mz_100.100050017005	100.100050017005	0	0	0	NA	0	0
+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
+mz_100.722598234431	100.722598234431	0	0	0	NA	0	0
+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
+mz_100.863708626656	100.863708626656	0	0	0	NA	0	0
+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
+mz_101.53161075837	101.53161075837	0	0	0	NA	0	0
+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
+mz_101.95894028882	101.95894028882	0	0	0	NA	0	0
+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
+mz_102.122205170902	102.122205170902	0	0	0	NA	0	0
+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
+mz_102.203935623133	102.203935623133	0	0	0	NA	0	0
+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
+mz_102.285731485887	102.285731485887	0	0	0	NA	0	0
+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
+mz_102.367592811513	102.367592811513	0	0	0	NA	0	0
+mz_102.388068377632	102.388068377632	0	0	0	NA	0	0
+mz_102.408548039274	102.408548039274	4.51256388544732e-15	0	1.3537691656342e-14	300	4.06130749690259e-14	1
+mz_102.429031797257	102.429031797257	0	0	0	NA	0	0
+mz_102.449519652402	102.449519652402	0	0	0	NA	0	0
+mz_102.470011605528	102.470011605528	0	0	0	NA	0	0
+mz_102.490507657454	102.490507657454	5.2384347929423e-16	0	1.57153043788269e-15	300	4.71459131364807e-15	1
+mz_102.511007809001	102.511007809001	0	0	0	NA	0	0
+mz_102.531512060988	102.531512060988	0	0	0	NA	0	0
+mz_102.552020414235	102.552020414235	0	0	0	NA	0	0
+mz_102.572532869564	102.572532869564	0	0	0	NA	0	0
+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
+mz_102.63409485624	102.63409485624	0	0	0	NA	0	0
+mz_102.654623728098	102.654623728098	0	0	0	NA	0	0
+mz_102.675156706142	102.675156706142	8.18374170995537e-15	0	2.45512251298661e-14	300	7.36536753895983e-14	1
+mz_102.695693791192	102.695693791192	0	0	0	NA	0	0
+mz_102.716234984069	102.716234984069	0	0	0	NA	0	0
+mz_102.736780285596	102.736780285596	0	0	0	NA	0	0
+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
+mz_102.798440850293	102.798440850293	0	0	0	NA	0	0
+mz_102.819002594637	102.819002594637	0	0	0	NA	0	0
+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
+mz_102.880712507522	102.880712507522	0	0	0	NA	0	0
+mz_102.901290707844	102.901290707844	0	0	0	NA	0	0
+mz_102.921873024217	102.921873024217	1.24866352137404e-15	0	2.69371995040996e-15	215.728248987827	1.12379716923664e-14	3
+mz_102.942459457465	102.942459457465	0	0	0	NA	0	0
+mz_102.963050008412	102.963050008412	0	0	0	NA	0	0
+mz_102.98364467788	102.98364467788	0	0	0	NA	0	0
+mz_103.004243466695	103.004243466695	1.18842738921197e-19	0	3.56528216763591e-19	300	1.06958465029077e-18	1
+mz_103.024846375679	103.024846375679	0	0	0	NA	0	0
+mz_103.045453405657	103.045453405657	0	0	0	NA	0	0
+mz_103.066064557453	103.066064557453	0	0	0	NA	0	0
+mz_103.086679831892	103.086679831892	2.72482682131312e-22	0	8.17448046393936e-22	300	2.45234413918181e-21	1
+mz_103.107299229799	103.107299229799	0	0	0	NA	0	0
+mz_103.127922751997	103.127922751997	0	0	0	NA	0	0
+mz_103.148550399312	103.148550399312	0	0	0	NA	0	0
+mz_103.169182172569	103.169182172569	8.78459009268501e-19	0	2.6353770278055e-18	300	7.90613108341651e-18	1
+mz_103.189818072594	103.189818072594	0	0	0	NA	0	0
+mz_103.210458100211	103.210458100211	0	0	0	NA	0	0
+mz_103.231102256247	103.231102256247	0	0	0	NA	0	0
+mz_103.251750541526	103.251750541526	4.37364557011532e-18	0	9.41211862503831e-18	215.200762708125	3.93628101310379e-17	3
+mz_103.272402956876	103.272402956876	0	0	0	NA	0	0
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+mz_103.334384991608	103.334384991608	2.3045636260579e-18	0	5.11525377073303e-18	221.961924283383	2.07410726345211e-17	3
+mz_103.355053935501	103.355053935501	0	0	0	NA	0	0
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+mz_103.4170855757	103.4170855757	3.7218339946315e-19	0	8.22305840226823e-19	220.941031065046	3.34965059516835e-18	3
+mz_103.437771061363	103.437771061363	0	0	0	NA	0	0
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+mz_103.479154446051	103.479154446051	0	0	0	NA	0	0
+mz_103.49985234673	103.49985234673	1.96675519228337e-23	0	5.90026557685011e-23	300	1.77007967305503e-22	1
+mz_103.520554387404	103.520554387404	0	0	0	NA	0	0
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+mz_103.561970892046	103.561970892046	0	0	0	NA	0	0
+mz_103.582685357671	103.582685357671	1.98881914095562e-24	0	5.96645742286685e-24	300	1.78993722686005e-23	1
+mz_103.603403966603	103.603403966603	0	0	0	NA	0	0
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+mz_103.665584661533	103.665584661533	6.21375174824606e-23	0	1.86412552447382e-22	300	5.59237657342146e-22	1
+mz_103.686319851985	103.686319851985	0	0	0	NA	0	0
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+mz_103.748550311374	103.748550311374	3.6693369251102e-23	0	1.10080107753306e-22	300	3.30240323259918e-22	1
+mz_103.769302096615	103.769302096615	0	0	0	NA	0	0
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+mz_103.810818120243	103.810818120243	0	0	0	NA	0	0
+mz_103.831582360291	103.831582360291	2.66791204265065e-22	0	5.86802963738821e-22	219.948391985147	2.40112083838559e-21	3
+mz_103.852350753603	103.852350753603	0	0	0	NA	0	0
+mz_103.873123301008	103.873123301008	0	0	0	NA	0	0
+mz_103.893900003339	103.893900003339	0	0	0	NA	0	0
+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_103.977048378534	103.977048378534	0	0	0	NA	0	0
+mz_103.997845867959	103.997845867959	4.22894059566038e-24	0	9.02159531062407e-24	213.329913403886	3.80604653609434e-23	3
+mz_104.018647517297	104.018647517297	0	0	0	NA	0	0
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+mz_104.081077433117	104.081077433117	4.93132907113283e-28	0	1.47939872133985e-27	300	4.43819616401954e-27	1
+mz_104.101895730434	104.101895730434	0	0	0	NA	0	0
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+mz_104.185210568788	104.185210568788	0	0	0	NA	0	0
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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_105.253337908937	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_107.293727059062	107.293727059062	0	0	0	NA	0	0
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+mz_107.336653134671	107.336653134671	0	0	0	NA	0	0
+mz_107.358122612246	107.358122612246	0	0	0	NA	0	0
+mz_107.379596384146	107.379596384146	0	0	0	NA	0	0
+mz_107.401074451229	107.401074451229	0	0	0	NA	0	0
+mz_107.422556814356	107.422556814356	0	0	0	NA	0	0
+mz_107.444043474385	107.444043474385	0	0	0	NA	0	0
+mz_107.465534432175	107.465534432175	0	0	0	NA	0	0
+mz_107.487029688587	107.487029688587	0	0	0	NA	0	0
+mz_107.508529244481	107.508529244481	0.008135876721806	0	0.024407630165418	300	0.073222890496254	1
+mz_107.530033100715	107.530033100715	0	0	0	NA	0	0
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+mz_107.573053717649	107.573053717649	0.0438582930299971	0	0.131574879089991	300	0.394724637269974	1
+mz_107.594570480068	107.594570480068	0	0	0	NA	0	0
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+mz_107.637616917117	107.637616917117	0	0	0	NA	0	0
+mz_107.659146593468	107.659146593468	0.0253442062271966	0	0.0680649805732499	268.562289791543	0.228097856044769	2
+mz_107.680680576185	107.680680576185	0	0	0	NA	0	0
+mz_107.70221886613	107.70221886613	0	0	0	NA	0	0
+mz_107.723761464163	107.723761464163	0	0	0	NA	0	0
+mz_107.745308371146	107.745308371146	0.0451845013433033	0.0145305972546339	0.0960829340151598	212.645777110917	0.406660512089729	6
+mz_107.766859587942	107.766859587942	0	0	0	NA	0	0
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+mz_107.831539105826	107.831539105826	0.2904042750597	0.222155973315239	0.300801647725099	103.580309781343	2.6136384755373	7
+mz_107.853107570493	107.853107570493	0	0	0	NA	0	0
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+mz_107.917838852694	107.917838852694	0.677628656642305	0.645754098892212	0.69435584081479	102.468488309714	6.09865790978074	7
+mz_107.939424579037	107.939424579037	0	0	0	NA	0	0
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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
+mz_108.372046946701	108.372046946701	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
+mz_108.458779272852	108.458779272852	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
+mz_108.545581012627	108.545581012627	0	0	0	NA	0	0
+mz_108.567292299958	108.567292299958	0	0	0	NA	0	0
+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
+mz_108.7193929553	108.7193929553	0	0	0	NA	0	0
+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
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+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
+mz_109.264351182132	109.264351182132	0	0	0	NA	0	0
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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
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+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
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+mz_109.746173560832	109.746173560832	1.97093500413333e-06	1.13450989867783e-13	4.62997596771097e-06	234.912666221933	1.77384150372e-05	6
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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_111.248917019574	111.248917019574	0.036468615135571	0	0.109405845403291	299.999999990617	0.328217536220139	4
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+mz_111.493934057753	111.493934057753	1.7445606015593e-23	0	5.2331849322069e-23	299.971518761196	1.57010454140337e-22	4
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+mz_111.67246714122	111.67246714122	5.09438592294816e-15	0	1.52831577688445e-14	300	4.58494733065334e-14	2
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+mz_111.828918085847	111.828918085847	2.20892979996279e-06	0	6.62678939988837e-06	300	1.98803681996651e-05	4
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+mz_112.907645309126	112.907645309126	0.013599648450822	0	0.0351191447443305	258.235680659877	0.122396836057398	4
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+mz_115.765915967904	115.765915967904	0	0	0	NA	0	0
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+mz_115.83539635975	115.83539635975	0.0418703197267658	4.28973180532921e-06	0.0861818661696809	205.830446798783	0.376832877540892	7
+mz_115.858565755961	115.858565755961	0	0	0	NA	0	0
+mz_115.881739786516	115.881739786516	0	0	0	NA	0	0
+mz_115.904918452339	115.904918452339	0	0	0	NA	0	0
+mz_115.92810175436	115.92810175436	0.0552069816160699	0	0.139567264464592	252.807272520702	0.496862834544629	4
+mz_115.951289693505	115.951289693505	0	0	0	NA	0	0
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+mz_115.997679486877	115.997679486877	0.0227033752534125	0	0.0654504121319737	288.284941782549	0.204330377280712	2
+mz_116.02088134296	116.02088134296	0	0	0	NA	0	0
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+mz_116.113735184929	116.113735184929	0	0	0	NA	0	0
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+mz_116.160189969495	116.160189969495	0.0171790166281154	0	0.0515370464480486	299.999979997123	0.154611149653038	4
+mz_116.183424330925	116.183424330925	0	0	0	NA	0	0
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+mz_116.439309235494	116.439309235494	0	0	0	NA	0	0
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+mz_116.672420888692	116.672420888692	1.95349115498732e-06	0	5.86047341141712e-06	299.999997259018	1.75814203948859e-05	2
+mz_116.695757706551	116.695757706551	0	0	0	NA	0	0
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+mz_116.742445346695	116.742445346695	5.22473241640986e-07	9.29315625104385e-14	1.56741933629312e-06	299.999925617274	4.70225917476888e-06	6
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+mz_116.929382769931	116.929382769931	0	0	0	NA	0	0
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+mz_116.999561451326	116.999561451326	3.62306434203132e-11	0	1.08687762002082e-10	299.988495211611	3.26075790782819e-10	2
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+mz_117.327619291128	117.327619291128	1.14027115214939e-11	1.16631697092007e-17	3.42081027163823e-11	299.999720697141	1.02624403693445e-10	7
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+mz_120.418140075825	120.418140075825	3.10461141507589e-15	0	9.31383424522767e-15	300	2.7941502735683e-14	2
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+mz_120.610963318047	120.610963318047	0	0	0	NA	0	0
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+mz_120.683351610595	120.683351610595	0	0	0	NA	0	0
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+mz_120.755783349152	120.755783349152	0.0323360156681803	0	0.0652352693554521	201.741828754882	0.291024141013622	2
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+mz_120.949147253027	120.949147253027	0	0	0	NA	0	0
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+mz_121.021738516822	121.021738516822	0	0	0	NA	0	0
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+mz_124.907090724051	124.907090724051	0.029629344224102	0	0.084513277188321	285.235058019184	0.266664098016918	4
+mz_124.932074640588	124.932074640588	0	0	0	NA	0	0
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+mz_125.007056377894	125.007056377894	0.0745246683557828	9.72575747802099e-27	0.122724058607332	164.675752760742	0.670722015202045	5
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+mz_125.082083117742	125.082083117742	0.0607123488067942	3.09588688018891e-09	0.108891532516637	179.356481270663	0.546411139261148	7
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+mz_125.157154887142	125.157154887142	0.0541317042688984	7.84219002206616e-18	0.122465457639733	226.236101917995	0.487185338420086	6
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+mz_125.257320672357	125.257320672357	0.0333764035218598	5.71908374179978e-18	0.0990437438486293	296.747802032537	0.300387631696738	6
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+mz_125.332497615839	125.332497615839	0.00697739919026693	0	0.0209321975708008	300	0.0627965927124023	3
+mz_125.357566622263	125.357566622263	0	0	0	NA	0	0
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+mz_125.407719679021	125.407719679021	7.77891484378617e-05	0	0.000228164784581494	293.311842542862	0.000700102335940755	4
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+mz_125.508085996273	125.508085996273	1.56303162334047e-06	0	4.68909487002141e-06	300	1.40672846100642e-05	3
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+mz_125.583413444097	125.583413444097	5.609573994055e-06	1.81445452371458e-31	1.03577002059281e-05	184.643258416863	5.0486165946495e-05	5
+mz_125.608532638705	125.608532638705	0	0	0	NA	0	0
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+mz_125.759353352704	125.759353352704	3.50116414407094e-06	6.12273596415496e-22	9.7210297725271e-06	277.651357448899	3.15104772966385e-05	6
+mz_125.784507738813	125.784507738813	0	0	0	NA	0	0
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+mz_125.834831606179	125.834831606179	1.13546765470505e-06	0	3.40640296281717e-06	299.999999885688	1.02192088923454e-05	4
+mz_125.860001089449	125.860001089449	0	0	0	NA	0	0
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+mz_125.910355160195	125.910355160195	1.21847885263075e-07	0	3.65543655789224e-07	300	1.09663096736767e-06	3
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+mz_126.011123746719	126.011123746719	1.57613231108497e-10	0	4.72839693325492e-10	300	1.41851907997648e-09	3
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+mz_126.086753107759	126.086753107759	2.97788596250983e-10	4.07631680424696e-35	4.87750605533474e-10	163.790894505036	2.68009736625885e-09	5
+mz_126.111972980368	126.111972980368	0	0	0	NA	0	0
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+mz_126.162427860031	126.162427860031	2.60467392113299e-10	2.16540315516026e-27	5.03711544839876e-10	193.387564083557	2.34420652901969e-09	7
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+mz_126.238148030779	126.238148030779	2.32965373177242e-10	4.30169426142995e-26	5.31156344288898e-10	227.997979718982	2.09668835859517e-09	6
+mz_126.263398185401	126.263398185401	0	0	0	NA	0	0
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+mz_126.339178956523	126.339178956523	1.50254383334236e-10	3.92246451054755e-35	4.49328521173639e-10	299.045200015312	1.35228945000812e-09	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
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+mz_126.668088219663	126.668088219663	2.69027014526226e-14	4.88923647456158e-31	5.01484308840034e-14	186.406673591193	2.42124313073603e-13	5
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+mz_129.511565605949	129.511565605949	4.98283306013848e-06	0	9.89173417242886e-06	198.516266811354	4.48454975412463e-05	4
+mz_129.53747050956	129.53747050956	0	0	0	NA	0	0
+mz_129.563380594671	129.563380594671	0	0	0	NA	0	0
+mz_129.589295862316	129.589295862316	1.37712120249489e-05	2.9285954497027e-06	1.96212739866111e-05	142.480371016464	0.00012394090822454	6
+mz_129.615216313534	129.615216313534	0	0	0	NA	0	0
+mz_129.64114194936	129.64114194936	0	0	0	NA	0	0
+mz_129.667072770832	129.667072770832	1.61585524741289e-05	1.77451949913348e-35	2.42056068919067e-05	149.800589691817	0.00014542697226716	5
+mz_129.693008778987	129.693008778987	0	0	0	NA	0	0
+mz_129.718949974863	129.718949974863	0	0	0	NA	0	0
+mz_129.744896359496	129.744896359496	1.53920694096538e-06	0	2.85312184625209e-06	185.36310942456	1.38528624686884e-05	4
+mz_129.770847933925	129.770847933925	0	0	0	NA	0	0
+mz_129.796804699189	129.796804699189	0	0	0	NA	0	0
+mz_129.822766656324	129.822766656324	0.017865805226031	0	0.0535974154630813	299.999998796518	0.160792247034279	3
+mz_129.848733806371	129.848733806371	0	0	0	NA	0	0
+mz_129.874706150366	129.874706150366	0	0	0	NA	0	0
+mz_129.90068368935	129.90068368935	0	0	0	NA	0	0
+mz_129.926666424362	129.926666424362	0.0317417054111643	5.13584648548097e-22	0.0952251155400692	299.999997815418	0.285675348700478	5
+mz_129.95265435644	129.95265435644	0	0	0	NA	0	0
+mz_129.978647486624	129.978647486624	0	0	0	NA	0	0
+mz_130.004645815954	130.004645815954	0.0102530185737546	0	0.0307590537012244	299.999980298101	0.0922771671637912	4
+mz_130.03064934547	130.03064934547	0	0	0	NA	0	0
+mz_130.056658076213	130.056658076213	0	0	0	NA	0	0
+mz_130.082672009221	130.082672009221	0.00176385674648997	6.08401329316166e-10	0.00352989021947351	200.123407215348	0.0158747107184097	6
+mz_130.108691145537	130.108691145537	0	0	0	NA	0	0
+mz_130.1347154862	130.1347154862	0	0	0	NA	0	0
+mz_130.160745032252	130.160745032252	0.025674847388028	3.47967765712554e-11	0.0770245389551822	299.999987501768	0.231073626492252	6
+mz_130.186779784733	130.186779784733	0	0	0	NA	0	0
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+mz_130.238864913152	130.238864913152	0.0360267860438624	0	0.108080357210852	299.999997444305	0.324241074394761	4
+mz_130.264915291173	130.264915291173	0	0	0	NA	0	0
+mz_130.29097087979	130.29097087979	0	0	0	NA	0	0
+mz_130.317031680046	130.317031680046	0	0	0	NA	0	0
+mz_130.343097692983	130.343097692983	0.00948538302236163	0	0.0284561489937702	299.999999227077	0.0853684472012546	3
+mz_130.369168919644	130.369168919644	0	0	0	NA	0	0
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+mz_130.42132701831	130.42132701831	0.000567018081710557	0	0.00169430829299331	298.810275658581	0.00510316273539502	3
+mz_130.447413892401	130.447413892401	0	0	0	NA	0	0
+mz_130.473505984389	130.473505984389	0	0	0	NA	0	0
+mz_130.499603295317	130.499603295317	1.39013430900181e-06	0	4.17040274547236e-06	299.999986941329	1.25112087810163e-05	4
+mz_130.525705826229	130.525705826229	0	0	0	NA	0	0
+mz_130.55181357817	130.55181357817	0	0	0	NA	0	0
+mz_130.577926552183	130.577926552183	2.52593429696061e-07	0	7.57780214922615e-07	299.999970638363	2.27334086726455e-06	4
+mz_130.604044749313	130.604044749313	0	0	0	NA	0	0
+mz_130.630168170605	130.630168170605	0	0	0	NA	0	0
+mz_130.656296817104	130.656296817104	7.2822184744008e-14	1.14382414401638e-14	1.07982085988588e-13	148.281854448857	6.55399662696072e-13	5
+mz_130.682430689854	130.682430689854	0	0	0	NA	0	0
+mz_130.708569789902	130.708569789902	0	0	0	NA	0	0
+mz_130.734714118293	130.734714118293	0	0	0	NA	0	0
+mz_130.760863676073	130.760863676073	2.95944284541764e-06	0	8.87832840580523e-06	299.999995592154	2.66349856087587e-05	4
+mz_130.787018464287	130.787018464287	0	0	0	NA	0	0
+mz_130.813178483981	130.813178483981	0	0	0	NA	0	0
+mz_130.839343736203	130.839343736203	1.39621059559841e-06	0	4.18863176559472e-06	299.999998481568	1.25658953603857e-05	4
+mz_130.865514221999	130.865514221999	0	0	0	NA	0	0
+mz_130.891689942416	130.891689942416	0	0	0	NA	0	0
+mz_130.9178708985	130.9178708985	2.04551358567389e-07	0	6.13654075702167e-07	300	1.8409622271065e-06	2
+mz_130.944057091299	130.944057091299	0	0	0	NA	0	0
+mz_130.97024852186	130.97024852186	0	0	0	NA	0	0
+mz_130.996445191231	130.996445191231	1.50406454647879e-10	0	4.51219357452434e-10	299.999995684226	1.35365809183091e-09	4
+mz_131.022647100461	131.022647100461	0	0	0	NA	0	0
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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
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+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
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+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
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+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
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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
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+mz_132.260066748154	132.260066748154	1.22405417375539e-20	8.82214119262163e-27	3.67215941706258e-20	299.999746399821	1.10164875637985e-19	5
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+mz_132.418874094132	132.418874094132	7.65336045442248e-19	0	2.29600811952919e-18	299.999997805205	6.88802440898024e-18	4
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+mz_132.577872123313	132.577872123313	4.08086382930383e-21	0	1.20533470791808e-20	295.36263848424	3.67277744637344e-20	2
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+mz_133.189135164252	133.189135164252	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_134.097907610917	134.097907610917	0	0	0	NA	0	0
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+mz_134.366371801736	134.366371801736	0	0	0	NA	0	0
+mz_134.393247763693	134.393247763693	0	0	0	NA	0	0
+mz_134.420129101379	134.420129101379	3.71757374119221e-06	0	1.11527212235766e-05	300	3.34581636707298e-05	1
+mz_134.447015815871	134.447015815871	0	0	0	NA	0	0
+mz_134.473907908243	134.473907908243	0	0	0	NA	0	0
+mz_134.500805379572	134.500805379572	1.69705688474803e-06	0	5.0911706542441e-06	300	1.52735119627323e-05	2
+mz_134.527708230933	134.527708230933	0	0	0	NA	0	0
+mz_134.554616463403	134.554616463403	0	0	0	NA	0	0
+mz_134.581530078057	134.581530078057	2.4239448011581e-07	0	7.27183373989177e-07	299.99997262386	2.18155032104229e-06	3
+mz_134.608449075972	134.608449075972	0	0	0	NA	0	0
+mz_134.635373458226	134.635373458226	0	0	0	NA	0	0
+mz_134.662303225894	134.662303225894	8.63929560486129e-15	0	2.59178868145839e-14	300	7.77536604437516e-14	2
+mz_134.689238380055	134.689238380055	0	0	0	NA	0	0
+mz_134.716178921785	134.716178921785	0	0	0	NA	0	0
+mz_134.743124852162	134.743124852162	1.19581589217475e-15	0	3.58744767652424e-15	300	1.07623430295727e-14	1
+mz_134.770076172265	134.770076172265	0	0	0	NA	0	0
+mz_134.79703288317	134.79703288317	0	0	0	NA	0	0
+mz_134.823994985957	134.823994985957	0	0	0	NA	0	0
+mz_134.850962481704	134.850962481704	0	0	0	NA	0	0
+mz_134.877935371489	134.877935371489	0	0	0	NA	0	0
+mz_134.904913656392	134.904913656392	0.00632414477713919	0	0.0189724340749978	299.999995945385	0.0569173029942527	2
+mz_134.931897337491	134.931897337491	0	0	0	NA	0	0
+mz_134.958886415867	134.958886415867	0	0	0	NA	0	0
+mz_134.985880892598	134.985880892598	0	0	0	NA	0	0
+mz_135.012880768764	135.012880768764	0.0546717844466748	0	0.15155991990019	277.217803358909	0.492046060020073	3
+mz_135.039886045445	135.039886045445	0	0	0	NA	0	0
+mz_135.066896723722	135.066896723722	0	0	0	NA	0	0
+mz_135.093912804675	135.093912804675	0.0721147623812277	1.50607635309931e-38	0.149155401288964	206.830607720052	0.649032861431049	5
+mz_135.120934289384	135.120934289384	0	0	0	NA	0	0
+mz_135.147961178931	135.147961178931	0	0	0	NA	0	0
+mz_135.174993474397	135.174993474397	0.0265648861744473	0	0.0530407985153264	199.665069772993	0.239083975570026	4
+mz_135.202031176862	135.202031176862	0	0	0	NA	0	0
+mz_135.229074287408	135.229074287408	0	0	0	NA	0	0
+mz_135.256122807118	135.256122807118	0.00304397661238909	0	0.00704305032696168	231.376624192717	0.0273957895115018	3
+mz_135.283176737072	135.283176737072	0	0	0	NA	0	0
+mz_135.310236078354	135.310236078354	0	0	0	NA	0	0
+mz_135.337300832045	135.337300832045	7.88319136026629e-21	0	2.36495740807989e-20	300	7.09487222423966e-20	1
+mz_135.364370999228	135.364370999228	0	0	0	NA	0	0
+mz_135.391446580986	135.391446580986	0	0	0	NA	0	0
+mz_135.418527578402	135.418527578402	0	0	0	NA	0	0
+mz_135.445613992559	135.445613992559	0	0	0	NA	0	0
+mz_135.47270582454	135.47270582454	0	0	0	NA	0	0
+mz_135.49980307543	135.49980307543	1.85264040075452e-14	0	5.55792120226356e-14	300	1.66737636067907e-13	1
+mz_135.526905746313	135.526905746313	0	0	0	NA	0	0
+mz_135.554013838271	135.554013838271	0	0	0	NA	0	0
+mz_135.58112735239	135.58112735239	3.72367827711029e-06	0	1.11710348060866e-05	299.999999322061	3.35131044939926e-05	2
+mz_135.608246289754	135.608246289754	0	0	0	NA	0	0
+mz_135.635370651449	135.635370651449	0	0	0	NA	0	0
+mz_135.662500438558	135.662500438558	3.44360442992533e-06	0	6.83551364657622e-06	198.498805123341	3.09924398693279e-05	4
+mz_135.689635652167	135.689635652167	0	0	0	NA	0	0
+mz_135.716776293361	135.716776293361	0	0	0	NA	0	0
+mz_135.743922363227	135.743922363227	6.96229765000882e-07	0	1.43910428297012e-06	206.699620630022	6.26606788500794e-06	3
+mz_135.77107386285	135.77107386285	0	0	0	NA	0	0
+mz_135.798230793315	135.798230793315	0	0	0	NA	0	0
+mz_135.82539315571	135.82539315571	2.50390917876252e-08	0	7.51172753628756e-08	300	2.25351826088627e-07	2
+mz_135.852560951121	135.852560951121	0	0	0	NA	0	0
+mz_135.879734180634	135.879734180634	0	0	0	NA	0	0
+mz_135.906912845337	135.906912845337	0	0	0	NA	0	0
+mz_135.934096946316	135.934096946316	0	0	0	NA	0	0
+mz_135.961286484659	135.961286484659	0	0	0	NA	0	0
+mz_135.988481461453	135.988481461453	6.90782389719225e-19	0	2.07234716915768e-18	300	6.21704150747303e-18	1
+mz_136.015681877787	136.015681877787	0	0	0	NA	0	0
+mz_136.042887734749	136.042887734749	0	0	0	NA	0	0
+mz_136.070099033425	136.070099033425	5.64422283725969e-11	0	1.69326681953564e-10	299.999994393867	5.07980055353372e-10	2
+mz_136.097315774906	136.097315774906	0	0	0	NA	0	0
+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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+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
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+mz_138.430748129312	138.430748129312	0	0	0	NA	0	0
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+mz_138.486131504685	138.486131504685	0	0	0	NA	0	0
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+mz_138.59696473764	138.59696473764	6.39410589226625e-06	0	1.91823176767987e-05	300	5.75469530303963e-05	1
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+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
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+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
+mz_139.235979384456	139.235979384456	0	0	0	NA	0	0
+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
+mz_139.375285005507	139.375285005507	0	0	0	NA	0	0
+mz_139.403162850292	139.403162850292	1.28620680122917e-06	1.48319767548303e-34	3.85848295715212e-06	299.989313807449	1.15758612110625e-05	5
+mz_139.431046271204	139.431046271204	0	0	0	NA	0	0
+mz_139.458935269358	139.458935269358	0	0	0	NA	0	0
+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
+mz_139.542635738429	139.542635738429	0	0	0	NA	0	0
+mz_139.570547056708	139.570547056708	8.79086029231119e-15	0	2.63725808769336e-14	300	7.91177426308007e-14	2
+mz_139.59846395781	139.59846395781	0	0	0	NA	0	0
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+mz_139.654314512945	139.654314512945	2.95819171868534e-14	0	8.87457515605603e-14	300	2.66237254681681e-13	1
+mz_139.682248169214	139.682248169214	0	0	0	NA	0	0
+mz_139.710187412772	139.710187412772	0	0	0	NA	0	0
+mz_139.738132244738	139.738132244738	7.12635923579355e-15	0	2.13790777073807e-14	300	6.4137233122142e-14	1
+mz_139.766082666229	139.766082666229	0	0	0	NA	0	0
+mz_139.794038678363	139.794038678363	0	0	0	NA	0	0
+mz_139.822000282259	139.822000282259	2.61447770790281e-14	0	7.74461896362632e-14	296.220500951933	2.35302993711253e-13	3
+mz_139.849967479035	139.849967479035	0	0	0	NA	0	0
+mz_139.87794026981	139.87794026981	0	0	0	NA	0	0
+mz_139.905918655703	139.905918655703	1.38958042479937e-10	0	4.16849481472002e-10	299.982263734169	1.25062238231943e-09	4
+mz_139.933902637832	139.933902637832	0	0	0	NA	0	0
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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
+mz_140.101924114281	140.101924114281	0	0	0	NA	0	0
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+mz_140.52286097762	140.52286097762	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_141.764919199132	141.764919199132	0	0	0	NA	0	0
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+mz_141.850003673725	141.850003673725	0	0	0	NA	0	0
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+mz_144.744509847752	144.744509847752	2.96129645518621e-06	0	8.88387198106196e-06	299.999412943049	2.66516680966759e-05	3
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+mz_144.831382613174	144.831382613174	0.0165047376124171	1.63719054589381e-13	0.0495094871499019	299.971367691748	0.148542638511754	5
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+mz_144.918307517895	144.918307517895	0.0548364498342608	4.41139807246405e-14	0.161317244437893	294.178862646037	0.493528048508347	6
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+mz_145.005284593209	145.005284593209	0.0532538443804094	2.46772867846514e-14	0.106326687646872	199.660116342673	0.479284599423685	8
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+mz_145.092313870428	145.092313870428	0.0454995808088303	3.27581534428837e-18	0.125625518214977	276.102583764015	0.409496227279473	6
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+mz_160.833583503553	160.833583503553	1.01162837366341e-10	0	3.03488512098927e-10	299.999999999905	9.10465536297069e-10	2
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+mz_160.930112609813	160.930112609813	1.73486171409559e-11	0	5.20458488230622e-11	299.999985014336	1.56137554268603e-10	3
+mz_160.962301851259	160.962301851259	0	0	0	NA	0	0
+mz_160.994497531197	160.994497531197	5.60056603891949e-19	0	1.6801698116709e-18	299.999999999117	5.04050943502754e-18	3
+mz_161.026699650915	161.026699650915	0	0	0	NA	0	0
+mz_161.058908211701	161.058908211701	0	0	0	NA	0	0
+mz_161.091123214844	161.091123214844	1.03641185474342e-19	4.63427758032021e-30	3.1092354219802e-19	299.999986274755	9.3277066926908e-19	7
+mz_161.123344661632	161.123344661632	0	0	0	NA	0	0
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+mz_161.252294911013	161.252294911013	4.11441445966309e-27	1.42474699581669e-31	8.2266098778095e-27	199.946066650834	3.70297301369678e-26	6
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+mz_161.349075319502	161.349075319502	1.12753027943017e-14	0	3.38259083828931e-14	299.999999999892	1.01477725148716e-13	4
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+mz_161.510505096796	161.510505096796	2.20012726995405e-16	0	6.60037978499521e-16	299.999907965918	1.98011454295864e-15	3
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+mz_161.672096384609	161.672096384609	1.50802336340058e-24	1.98077203639412e-34	4.52406757690432e-24	299.999833338297	1.35722102706052e-23	7
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+mz_161.833849344533	161.833849344533	8.72385573484638e-19	0	2.61715672045266e-18	299.999999999856	7.85147016136174e-18	4
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+mz_161.963368225085	161.963368225085	0	0	0	NA	0	0
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+mz_162.028166531389	162.028166531389	0	0	0	NA	0	0
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+mz_162.092990762199	162.092990762199	0.0460358560085297	0	0.138107568025589	300	0.414322704076767	4
+mz_162.125412602536	162.125412602536	0	0	0	NA	0	0
+mz_162.157840927889	162.157840927889	0.0117478784587648	2.87628112553953e-38	0.0352436353762945	300	0.105730906128883	7
+mz_162.190275739555	162.190275739555	0	0	0	NA	0	0
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+mz_162.25516482702	162.25516482702	0.000626486726105213	0	0.00187946017831564	300	0.00563838053494692	4
+mz_162.287619105413	162.287619105413	0	0	0	NA	0	0
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+mz_162.41750114702	162.41750114702	5.24997997513709e-23	0	1.57499399254058e-22	299.999999999896	4.72498197762338e-22	3
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+mz_162.514980889031	162.514980889031	1.34075725048192e-23	0	4.02227175144463e-23	299.999999999917	1.20668152543373e-22	2
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+mz_162.677577155046	162.677577155046	1.75270623812038e-06	0	5.25811871436114e-06	300	1.57743561430834e-05	2
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+mz_162.742661202066	162.742661202066	2.47184086927316e-07	0	7.41552260781949e-07	300	2.22465678234585e-06	2
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+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
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+mz_162.938069617761	162.938069617761	0	0	0	NA	0	0
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+mz_163.003257882609	163.003257882609	0.00990339451366001	0	0.02971018354098	300	0.0891305506229401	2
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+mz_163.10108918412	163.10108918412	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_163.75480009324	163.75480009324	0.00607801145978216	0	0.0182340343793204	299.999999999571	0.0547021031380394	2
+mz_163.787554328682	163.787554328682	0	0	0	NA	0	0
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+mz_166.595744749951	166.595744749951	3.33358348555845e-06	0	1.00007503745473e-05	299.999997536343	3.0002251370026e-05	3
+mz_166.629067231149	166.629067231149	0	0	0	NA	0	0
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+mz_166.762423820902	166.762423820902	4.79030367439735e-06	6.00588442795616e-24	1.38657116020087e-05	289.453707833108	4.31127330695762e-05	5
+mz_166.795779641249	166.795779641249	0	0	0	NA	0	0
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+mz_166.862511298769	166.862511298769	0	0	0	NA	0	0
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+mz_166.929269654292	166.929269654292	5.11194065842978e-08	0	1.53358219752893e-07	300	4.6007465925868e-07	2
+mz_166.962658847143	166.962658847143	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_168.775627980027	168.775627980027	0	0	0	NA	0	0
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+mz_178.425328848484	178.425328848484	1.12184867876823e-11	0	3.36554603630468e-11	300	1.0096638108914e-10	2
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+mz_178.568126223373	178.568126223373	1.18850463574442e-06	0	3.56551390723325e-06	300	1.06965417216998e-05	2
+mz_178.603843420337	178.603843420337	0	0	0	NA	0	0
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+mz_178.675299248156	178.675299248156	9.65497532787494e-08	0	2.89649259836248e-07	300	8.68947779508744e-07	2
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+mz_178.746783664024	178.746783664024	0.00198899023237051	0	0.00596697069703705	299.999999996255	0.0179009120913346	3
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+mz_178.818296679378	178.818296679378	0.0970653725995114	0	0.196093925622943	202.022534268755	0.873588353395602	3
+mz_178.854063915437	178.854063915437	0	0	0	NA	0	0
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+mz_178.925619851475	178.925619851475	0.110286089798645	2.5699018583211e-14	0.1981102821809	179.633063918215	0.992574808187808	5
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+mz_178.997204415613	178.997204415613	0.105781488408707	2.59335708463482e-09	0.177484154250712	167.783755854302	0.95203339567836	5
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+mz_179.068817619303	179.068817619303	0.048109279491335	0	0.0955729960920416	198.658132282474	0.432983515422015	4
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+mz_179.930414124095	179.930414124095	4.8358724432288e-10	0	9.62373656256314e-10	199.00724585981	4.35228519890592e-09	3
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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_184.854714225635	184.854714225635	0	0	0	NA	0	0
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+mz_184.928670901921	184.928670901921	0.0682896508110894	0	0.135694115667335	198.703777301054	0.614606857299805	2
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+mz_185.187752356749	185.187752356749	0	0	0	NA	0	0
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+mz_185.261842274934	185.261842274934	0.220807149592373	0.00869030877947807	0.365537504045538	165.546045370518	1.98726434633136	7
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+mz_186.451320339182	186.451320339182	0	0	0	NA	0	0
+mz_186.488614332649	186.488614332649	3.56169572451811e-10	0	9.07750500025125e-10	254.864696547862	3.2055261520663e-09	3
+mz_186.525915785661	186.525915785661	0	0	0	NA	0	0
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+mz_186.600541076287	186.600541076287	1.89668037874413e-10	0	4.00601206559783e-10	211.211762956623	1.70701234086972e-09	3
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+mz_186.712534996123	186.712534996123	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_187.011514172672	187.011514172672	0.0727660018536874	0	0.187869572042206	258.183172438085	0.654894016683186	4
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+mz_190.942089959411	190.942089959411	0	0	0	NA	0	0
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+mz_191.018482073054	191.018482073054	2.06188646403563e-10	0	6.18565939210688e-10	300	1.85569781763206e-09	3
+mz_191.05668959022	191.05668959022	0	0	0	NA	0	0
+mz_191.094904749654	191.094904749654	7.04267261792463e-11	0	2.11280178537739e-10	300	6.33840535613217e-10	2
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+mz_191.286095234351	191.286095234351	0	0	0	NA	0	0
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+mz_191.362624977628	191.362624977628	0	0	0	NA	0	0
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+mz_191.439185338926	191.439185338926	0	0	0	NA	0	0
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+mz_191.515776330494	191.515776330494	1.17836490529042e-14	0	3.53509471587125e-14	300	1.06052841476138e-13	3
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+mz_192.437261855962	192.437261855962	0	0	0	NA	0	0
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+mz_192.514252157995	192.514252157995	3.20778039910733e-37	0	9.62334119732198e-37	300	2.88700235919659e-36	1
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+mz_192.629795369172	192.629795369172	0	0	0	NA	0	0
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+mz_192.938249740484	192.938249740484	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_194.021734869497	194.021734869497	0	0	0	NA	0	0
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+mz_197.30883434968	197.30883434968	0	0	0	NA	0	0
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+mz_225.82721889232	225.82721889232	0.0270490530464437	0	0.0811471591393133	299.999999999935	0.243441477417993	4
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+mz_232.565100690006	232.565100690006	8.85708553619333e-06	0	1.76434554138504e-05	199.201592236552	7.971376982574e-05	4
+mz_232.611618361911	232.611618361911	0	0	0	NA	0	0
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+mz_232.704681620977	232.704681620977	0	0	0	NA	0	0
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+mz_232.797782112793	232.797782112793	0	0	0	NA	0	0
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+mz_232.890919852254	232.890919852254	0	0	0	NA	0	0
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+mz_232.984094854264	232.984094854264	0.0123176896466046	0	0.0367214170000345	298.119355606243	0.110859206819441	2
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+mz_234.151932493532	234.151932493532	5.50256195310871e-13	0	1.6507611681964e-12	299.998651948624	4.95230575779784e-12	2
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+mz_234.386201541809	234.386201541809	0	0	0	NA	0	0
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+mz_234.479974776134	234.479974776134	2.20309793598562e-11	0	6.60115563127434e-11	299.630603045394	1.98278814238706e-10	2
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+mz_234.902418817717	234.902418817717	2.0211606199817e-14	0	4.55490399533384e-14	225.360812510541	1.81904455798353e-13	3
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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
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+mz_236.221562522507	236.221562522507	0	0	0	NA	0	0
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+mz_296.003177660431	296.003177660431	2.65659954858971e-16	0	7.96979864576912e-16	300	2.39093959373074e-15	2
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+mz_795.340395058504	795.340395058504	4.27814623233442e-06	0	8.1280368419713e-06	189.989691809486	3.85033160910098e-05	4
+mz_795.499479045915	795.499479045915	1.34739204642958e-06	0	4.04217613928874e-06	300	1.21265284178662e-05	1
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+mz_797.092070069475	797.092070069475	3.53827797679273e-07	0	1.06148339303488e-06	299.99999999917	3.18445017911345e-06	2
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+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
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+mz_798.528127864668	798.528127864668	0.00141713557604831	0	0.0042384206336443	299.083637817008	0.0127542201844348	4
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+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
diff -r b2d28fef8877 -r f64aadd66808 test-data/features_test6.tabular
--- a/test-data/features_test6.tabular	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/features_test6.tabular	Thu Apr 23 11:55:54 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
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+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
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+955.805419921875	2	3	2	B	2.960784	0.111464	0.916618	1
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+943.989868164062	2	3	2	B	2.730518	0.038768	0.970933	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
 900.291320800781	2	3	2	A	4.083333	0	1	1
-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
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 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
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-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
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-912.768920898438	2	3	2	B	4.625	0	1	1
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@@ -3103,7 +3112,6 @@
 913.635070800781	2	3	2	B	3.708333	0	1	1
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 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
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 914.971252441406	2	3	2	B	3.583333	0	1	1
@@ -3194,7 +3201,6 @@
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 917.031555175781	2	3	2	B	3.791667	0	1	1
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@@ -3545,7 +3551,6 @@
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@@ -3598,7 +3603,6 @@
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@@ -3742,7 +3746,6 @@
 936.994323730469	2	3	2	B	2	0	1	1
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@@ -3930,7 +3933,6 @@
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diff -r b2d28fef8877 -r f64aadd66808 test-data/int_matrix1.tabular
--- a/test-data/int_matrix1.tabular	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/int_matrix1.tabular	Thu Apr 23 11:55:54 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_300.25	0	1.59552115963635e-09	0	0	0	0	0	0	0
-mz_300.33	0	4.6339512782545e-10	0	0	0	0	0	0	0
-mz_300.42	0	3.61252902592035e-11	0	0	0	0	0	0	0
+mz_300.333343505859	0	4.6339512782545e-10	0	0	0	0	0	0	0
+mz_300.416687011719	0	3.61252902592035e-11	0	0	0	0	0	0	0
 mz_300.5	0	0	0	0	4.9563379434403e-05	0	0	0	0
-mz_300.58	0	0	0	0	3.55600786861032e-05	0	0	0	0
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 mz_397.75	0	0	0	5.69980966247385e-06	0	0	0	0	7.54736833499504e-24
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 mz_398	0	0	2.73956025372824e-23	0	0	0	0	1.02695755303769e-34	0
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+mz_399.416687011719	0	0	6.47714978185832e-06	1.83319480129285e-05	0	0	0	0	0
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-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
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diff -r b2d28fef8877 -r f64aadd66808 test-data/int_matrix3.tabular
--- a/test-data/int_matrix3.tabular	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/int_matrix3.tabular	Thu Apr 23 11:55:54 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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diff -r b2d28fef8877 -r f64aadd66808 test-data/kmeans_analyze.pdf
Binary file test-data/kmeans_analyze.pdf has changed
diff -r b2d28fef8877 -r f64aadd66808 test-data/mean_out2.tabular
--- a/test-data/mean_out2.tabular	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/mean_out2.tabular	Thu Apr 23 11:55:54 2020 +0000
@@ -1,3673 +1,3673 @@
 mz_name	col1	col2	col3
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diff -r b2d28fef8877 -r f64aadd66808 test-data/pca_imzml.pdf
Binary file test-data/pca_imzml.pdf has changed
diff -r b2d28fef8877 -r f64aadd66808 test-data/picked.ibd
Binary file test-data/picked.ibd has changed
diff -r b2d28fef8877 -r f64aadd66808 test-data/picked.imzml
--- a/test-data/picked.imzml	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/picked.imzml	Thu Apr 23 11:55:54 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>
diff -r b2d28fef8877 -r f64aadd66808 test-data/picked.imzml.txt
--- a/test-data/picked.imzml.txt	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/picked.imzml.txt	Thu Apr 23 11:55:54 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
diff -r b2d28fef8877 -r f64aadd66808 test-data/picked_QC.pdf
Binary file test-data/picked_QC.pdf has changed
diff -r b2d28fef8877 -r f64aadd66808 test-data/pixel_out3.tabular
--- a/test-data/pixel_out3.tabular	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/pixel_out3.tabular	Thu Apr 23 11:55:54 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
diff -r b2d28fef8877 -r f64aadd66808 test-data/pixel_out4.tabular
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/pixel_out4.tabular	Thu Apr 23 11:55:54 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
diff -r b2d28fef8877 -r f64aadd66808 test-data/pixels_test6.tabular
--- a/test-data/pixels_test6.tabular	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/pixels_test6.tabular	Thu Apr 23 11:55:54 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
diff -r b2d28fef8877 -r f64aadd66808 test-data/preprocessing_results3.ibd
Binary file test-data/preprocessing_results3.ibd has changed
diff -r b2d28fef8877 -r f64aadd66808 test-data/preprocessing_results3.imzml
--- a/test-data/preprocessing_results3.imzml	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/preprocessing_results3.imzml	Thu Apr 23 11:55:54 2020 +0000
@@ -9,9 +9,9 @@
 		<fileContent>
 			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
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@@ -86,15 +86,15 @@
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+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="64" />
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@@ -114,16 +114,16 @@
 				<binaryDataArrayList count="2">
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@@ -143,16 +143,16 @@
 				<binaryDataArrayList count="2">
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-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="12" />
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-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="12" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="256" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="18" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="72" />
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@@ -172,16 +172,16 @@
 				<binaryDataArrayList count="2">
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="mzArray" />
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-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="12" />
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+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="21" />
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 						<binary />
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 					<binaryDataArray encodedLength="0">
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-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="12" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="412" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="21" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="84" />
 						<binary />
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@@ -201,16 +201,16 @@
 				<binaryDataArrayList count="2">
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="mzArray" />
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-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="12" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="496" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="4" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="16" />
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 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="intensityArray" />
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-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="12" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="512" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="4" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="16" />
 						<binary />
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@@ -230,16 +230,16 @@
 				<binaryDataArrayList count="2">
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="mzArray" />
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-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="12" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="528" />
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 						<binary />
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 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="intensityArray" />
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-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="12" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="600" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="18" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="72" />
 						<binary />
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@@ -259,16 +259,16 @@
 				<binaryDataArrayList count="2">
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-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="12" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="672" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="17" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="68" />
 						<binary />
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 					<binaryDataArray encodedLength="0">
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-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="12" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="740" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="17" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="68" />
 						<binary />
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@@ -288,16 +288,16 @@
 				<binaryDataArrayList count="2">
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="mzArray" />
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-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="12" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="808" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="32" />
 						<binary />
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 					<binaryDataArray encodedLength="0">
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-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="12" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="840" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="32" />
 						<binary />
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@@ -317,16 +317,16 @@
 				<binaryDataArrayList count="2">
 					<binaryDataArray encodedLength="0">
 						<referenceableParamGroupRef ref="mzArray" />
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-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="12" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="872" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="11" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="44" />
 						<binary />
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 					<binaryDataArray encodedLength="0">
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-						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="12" />
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 						<binary />
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diff -r b2d28fef8877 -r f64aadd66808 test-data/preprocessing_results3.imzml.txt
--- a/test-data/preprocessing_results3.imzml.txt	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/preprocessing_results3.imzml.txt	Thu Apr 23 11:55:54 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
diff -r b2d28fef8877 -r f64aadd66808 test-data/preprocessing_results3.pdf
Binary file test-data/preprocessing_results3.pdf has changed
diff -r b2d28fef8877 -r f64aadd66808 test-data/preprocessing_results5.ibd
Binary file test-data/preprocessing_results5.ibd has changed
diff -r b2d28fef8877 -r f64aadd66808 test-data/preprocessing_results5.imzml
--- a/test-data/preprocessing_results5.imzml	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/preprocessing_results5.imzml	Thu Apr 23 11:55:54 2020 +0000
@@ -9,8 +9,8 @@
 		<fileContent>
 			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
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diff -r b2d28fef8877 -r f64aadd66808 test-data/preprocessing_results5.imzml.txt
--- a/test-data/preprocessing_results5.imzml.txt	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/preprocessing_results5.imzml.txt	Thu Apr 23 11:55:54 2020 +0000
@@ -1,4 +1,4 @@
 imzML file:
 total 428
--rw-r--r-- 1 meli meli 415936 Mär 24 10:57 ibd
--rw-r--r-- 1 meli meli  18569 Mär 24 10:57 imzml
+-rw-r--r-- 1 meli meli 415936 Apr 19 21:07 ibd
+-rw-r--r-- 1 meli meli  18569 Apr 19 21:07 imzml
diff -r b2d28fef8877 -r f64aadd66808 test-data/preprocessing_results5.pdf
Binary file test-data/preprocessing_results5.pdf has changed
diff -r b2d28fef8877 -r f64aadd66808 test-data/sd_out2.tabular
--- a/test-data/sd_out2.tabular	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/sd_out2.tabular	Thu Apr 23 11:55:54 2020 +0000
@@ -1,3673 +1,3673 @@
 mz name	col1	col2	col3
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diff -r b2d28fef8877 -r f64aadd66808 test-data/spectra_1_pixel.tabular
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/spectra_1_pixel.tabular	Thu Apr 23 11:55:54 2020 +0000
@@ -0,0 +1,3 @@
+1	1
+2	2
+3	3
diff -r b2d28fef8877 -r f64aadd66808 test-data/test6.pdf
Binary file test-data/test6.pdf has changed
diff -r b2d28fef8877 -r f64aadd66808 test-data/test6.rdata
Binary file test-data/test6.rdata has changed
diff -r b2d28fef8877 -r f64aadd66808 test-data/toplabels_proc.tabular
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/toplabels_proc.tabular	Thu Apr 23 11:55:54 2020 +0000
@@ -0,0 +1,101 @@
+mz	r	k	s	classes	centers	tstatistics	p.values	adj.p.values
+1199	1	2	0	1	0	0	1	1
+1200	1	2	0	1	3.06556174490187	0	1	1
+1201	1	2	0	1	1.24045880635579	0	1	1
+1202	1	2	0	1	0.269693666034275	0	1	1
+1203	1	2	0	1	0	0	1	1
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+1206	1	2	0	1	0	0	1	1
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+1208	1	2	0	1	0	0	1	1
+1209	1	2	0	1	1.43794178962708	0	1	1
+1210	1	2	0	1	0.82622406217787	0	1	1
+1211	1	2	0	1	0.249723381466336	0	1	1
+1212	1	2	0	1	0	0	1	1
+1213	1	2	0	1	0	0	1	1
+1214	1	2	0	1	0.247201071845161	0	1	1
+1215	1	2	0	1	0.517291307449341	0	1	1
+1216	1	2	0	1	0	0	1	1
+1217	1	2	0	1	0	0	1	1
+1218	1	2	0	1	0	0	1	1
+1219	1	2	0	1	0	0	1	1
+1220	1	2	0	1	0.278993447621663	0	1	1
+1221	1	2	0	1	0	0	1	1
+1222	1	2	0	1	0.241794321272108	0	1	1
+1223	1	2	0	1	1.01245986090766	0	1	1
+1224	1	2	0	1	0.803900904125638	0	1	1
+1225	1	2	0	1	0.456217077043321	0	1	1
+1226	1	2	0	1	0	0	1	1
+1227	1	2	0	1	0	0	1	1
+1228	1	2	0	1	0	0	1	1
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+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
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+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
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+1244	1	2	0	1	0.220909158388774	0	1	1
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+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
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+1273	1	2	0	1	0	0	1	1
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+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
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+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
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+1295	1	2	0	1	0	0	1	1
+1296	1	2	0	1	0.231536282433404	0	1	1
+1297	1	2	0	1	2.14849718411764	0	1	1
+1298	1	2	0	1	0.742050197389391	0	1	1
diff -r b2d28fef8877 -r f64aadd66808 test-data/toplabels_skm.tabular
--- a/test-data/toplabels_skm.tabular	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/toplabels_skm.tabular	Thu Apr 23 11:55:54 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
diff -r b2d28fef8877 -r f64aadd66808 test-data/toplabels_ssc.tabular
--- a/test-data/toplabels_ssc.tabular	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/toplabels_ssc.tabular	Thu Apr 23 11:55:54 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
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