changeset 7:f64aadd66808 draft

"planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/cardinal commit f986c51abe33c7f622d429a3c4a79ee24b33c1f3"
author galaxyp
date Thu, 23 Apr 2020 11:55:54 +0000
parents b2d28fef8877
children 33dcc1606d53
files macros.xml spectra_plots.xml test-data/112_auto_combined.imzml test-data/112_auto_combined.imzml.txt test-data/112_auto_combined_QC.pdf test-data/123_combined.imzml test-data/123_combined.imzml.txt test-data/123_combined_QC.pdf test-data/123_combined_auto.imzml test-data/123_combined_auto.imzml.txt test-data/123_combined_auto.pdf test-data/12_combined.imzml test-data/12_combined.imzml.txt test-data/12_combined_QC.pdf test-data/2123_auto_combined.imzml test-data/2123_auto_combined.imzml.txt test-data/2123_auto_combined_QC.pdf test-data/Heatmaps_LM8_file16.pdf test-data/Heatmaps_analyze75.pdf test-data/Heatmaps_imzml.pdf test-data/Heatmaps_processed.pdf test-data/Heatmaps_rdata.pdf test-data/Plot_analyze75.pdf test-data/Plot_analyze75_allpixels.pdf test-data/Plot_empty_spectra.pdf test-data/Plot_imzml.pdf test-data/Plot_picked.pdf test-data/Plot_processed.pdf test-data/Plot_rdata.pdf test-data/QC_analyze75.pdf test-data/QC_empty_spectra.pdf test-data/QC_imzml.pdf test-data/QC_rdata.pdf test-data/analyze75.svg test-data/centroids_proc.pdf test-data/centroids_rdata.pdf test-data/classes_proc.tabular test-data/classes_ssc.tabular test-data/cluster_skm.RData test-data/cluster_skm.tabular test-data/features_out1.tabular test-data/features_out3.tabular test-data/features_out4.tabular test-data/features_test6.tabular test-data/int_matrix1.tabular test-data/int_matrix3.tabular test-data/kmeans_analyze.pdf test-data/mean_out2.tabular test-data/pca_imzml.pdf test-data/picked.ibd test-data/picked.imzml test-data/picked.imzml.txt test-data/picked_QC.pdf test-data/pixel_out3.tabular test-data/pixel_out4.tabular test-data/pixels_test6.tabular test-data/preprocessing_results3.ibd test-data/preprocessing_results3.imzml test-data/preprocessing_results3.imzml.txt test-data/preprocessing_results3.pdf test-data/preprocessing_results5.ibd test-data/preprocessing_results5.imzml test-data/preprocessing_results5.imzml.txt test-data/preprocessing_results5.pdf test-data/sd_out2.tabular test-data/spectra_1_pixel.tabular test-data/test6.pdf test-data/test6.rdata test-data/toplabels_proc.tabular test-data/toplabels_skm.tabular test-data/toplabels_ssc.tabular
diffstat 71 files changed, 24617 insertions(+), 13748 deletions(-) [+]
line wrap: on
line diff
--- 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">
--- 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
 
 
 ]]>
--- 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" />
+						<userParam name="3DPositionY" value="1.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -294,6 +310,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="9" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+						<userParam name="3DPositionX" value="9.000000" />
+						<userParam name="3DPositionY" value="2.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -321,6 +339,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="10" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+						<userParam name="3DPositionX" value="10.000000" />
+						<userParam name="3DPositionY" value="2.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -348,6 +368,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="9" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+						<userParam name="3DPositionX" value="9.000000" />
+						<userParam name="3DPositionY" value="3.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -375,6 +397,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="10" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+						<userParam name="3DPositionX" value="10.000000" />
+						<userParam name="3DPositionY" value="3.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -402,6 +426,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="15" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
+						<userParam name="3DPositionX" value="15.000000" />
+						<userParam name="3DPositionY" value="1.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -429,6 +455,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="15" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+						<userParam name="3DPositionX" value="15.000000" />
+						<userParam name="3DPositionY" value="2.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -456,6 +484,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="15" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+						<userParam name="3DPositionX" value="15.000000" />
+						<userParam name="3DPositionY" value="3.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
--- a/test-data/112_auto_combined.imzml.txt	Wed Mar 25 09:21:19 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
--rw-r--r-- 1 meli meli 537552 Dez 11 00:10 ibd
--rw-r--r-- 1 meli meli  25811 Dez 11 00:10 imzml
+-rw-r--r-- 1 meli meli 537552 Apr 21 12:46 ibd
+-rw-r--r-- 1 meli meli  27497 Apr 21 12:46 imzml
Binary file test-data/112_auto_combined_QC.pdf has changed
--- a/test-data/123_combined.imzml	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/123_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="8421b4d5-42be-4040-9d94-0398a40d6121" />
-			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="d2cf2df8db9b95afd23834703bc933df1098bb6d" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="c9f19079-a92c-4995-b4ee-48d2766994a8" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="889b1020d3d844330f13a360be4b2bd0b65d11a1" />
 			<cvParam cvRef="IMS" accession="IMS: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="3" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
+						<userParam name="3DPositionX" value="3.000000" />
+						<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="4" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
+						<userParam name="3DPositionX" value="4.000000" />
+						<userParam name="3DPositionY" value="1.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -213,6 +223,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="3" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+						<userParam name="3DPositionX" value="3.000000" />
+						<userParam name="3DPositionY" value="2.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -240,6 +252,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="4" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+						<userParam name="3DPositionX" value="4.000000" />
+						<userParam name="3DPositionY" value="2.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -267,6 +281,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="3" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+						<userParam name="3DPositionX" value="3.000000" />
+						<userParam name="3DPositionY" value="3.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -294,6 +310,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="4" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+						<userParam name="3DPositionX" value="4.000000" />
+						<userParam name="3DPositionY" value="3.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -321,6 +339,8 @@
 						<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">
@@ -348,6 +368,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="9" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+						<userParam name="3DPositionX" value="9.000000" />
+						<userParam name="3DPositionY" value="2.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -375,6 +397,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="9" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+						<userParam name="3DPositionX" value="9.000000" />
+						<userParam name="3DPositionY" value="3.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
--- 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
--rw-r--r-- 1 meli meli 436764 Dez 11 00:02 ibd
--rw-r--r-- 1 meli meli  21511 Dez 11 00:02 imzml
+-rw-r--r-- 1 meli meli 436764 Apr 21 12:41 ibd
+-rw-r--r-- 1 meli meli  22855 Apr 21 12:41 imzml
Binary file test-data/123_combined_QC.pdf has changed
--- a/test-data/123_combined_auto.imzml	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/123_combined_auto.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="c12d4d26-5ff1-4c3c-99ea-95e0858faf36" />
-			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="147d6aa7f71a366246c93d750fcc9240b84c748f" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="386d1a7c-e065-4bf1-96a6-019586133b29" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="9bdafd878211e7d0c8fd0ef11bd534cbacfe7d40" />
 			<cvParam cvRef="IMS" accession="IMS: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="8" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
+						<userParam name="3DPositionX" value="8.000000" />
+						<userParam name="3DPositionY" value="1.000000" />
 					</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="2" />
+						<userParam name="3DPositionX" value="7.000000" />
+						<userParam name="3DPositionY" value="2.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -240,6 +252,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="8" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+						<userParam name="3DPositionX" value="8.000000" />
+						<userParam name="3DPositionY" value="2.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -267,6 +281,8 @@
 						<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">
@@ -294,6 +310,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="8" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+						<userParam name="3DPositionX" value="8.000000" />
+						<userParam name="3DPositionY" value="3.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -321,6 +339,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="9" />
+						<userParam name="3DPositionX" value="1.000000" />
+						<userParam name="3DPositionY" value="9.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -348,6 +368,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="10" />
+						<userParam name="3DPositionX" value="1.000000" />
+						<userParam name="3DPositionY" value="10.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
@@ -375,6 +397,8 @@
 						<referenceableParamGroupRef ref="scan1" />
 						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" />
 						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="11" />
+						<userParam name="3DPositionX" value="1.000000" />
+						<userParam name="3DPositionY" value="11.000000" />
 					</scan>
 				</scanList>
 				<binaryDataArrayList count="2">
--- 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
Binary file test-data/123_combined_auto.pdf has changed
--- 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 @@
 		<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="e9aca5c3-32c8-416b-a9e9-e40ba239ce32" />
-			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="c0c53177dc3a008c7a18ba10fe139ccaecc295a2" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="57f26041-833d-4843-ba25-0037f2c35f51" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="c271b37214900da9960cd3bcb748cc5bc377cfec" />
 			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
 		</fileContent>
 	</fileDescription>
@@ -42,7 +42,7 @@
 		</sample>
 	</sampleList>
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--- 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
@@ -1,4 +1,4 @@
 imzML file:
 total 352
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--rw-r--r-- 1 meli meli  17217 Dez 11 00:07 imzml
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Binary file test-data/12_combined_QC.pdf has changed
--- a/test-data/2123_auto_combined.imzml	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/2123_auto_combined.imzml	Thu Apr 23 11:55:54 2020 +0000
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--- 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 @@
 imzML file:
 total 656
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--rw-r--r-- 1 meli meli  30107 Dez 11 00:12 imzml
+-rw-r--r-- 1 meli meli 638340 Apr 21 12:46 ibd
+-rw-r--r-- 1 meli meli  32132 Apr 21 12:46 imzml
Binary file test-data/2123_auto_combined_QC.pdf has changed
Binary file test-data/Heatmaps_LM8_file16.pdf has changed
Binary file test-data/Heatmaps_analyze75.pdf has changed
Binary file test-data/Heatmaps_imzml.pdf has changed
Binary file test-data/Heatmaps_processed.pdf has changed
Binary file test-data/Heatmaps_rdata.pdf has changed
Binary file test-data/Plot_analyze75.pdf has changed
Binary file test-data/Plot_analyze75_allpixels.pdf has changed
Binary file test-data/Plot_empty_spectra.pdf has changed
Binary file test-data/Plot_imzml.pdf has changed
Binary file test-data/Plot_picked.pdf has changed
Binary file test-data/Plot_processed.pdf has changed
Binary file test-data/Plot_rdata.pdf has changed
Binary file test-data/QC_analyze75.pdf has changed
Binary file test-data/QC_empty_spectra.pdf has changed
Binary file test-data/QC_imzml.pdf has changed
Binary file test-data/QC_rdata.pdf has changed
--- a/test-data/analyze75.svg	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/analyze75.svg	Thu Apr 23 11:55:54 2020 +0000
@@ -1,15 +1,15 @@
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-<path style=" stroke:none;fill-rule:nonzero;fill:rgb(0%,1.960784%,100%);fill-opacity:1;" d="M 336 168 L 504 168 L 504 0 L 336 0 Z M 336 168 "/>
+<rect x="0" y="0" width="216" height="216" style="fill:rgb(100%,100%,100%);fill-opacity:1;stroke:none;"/>
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Binary file test-data/centroids_proc.pdf has changed
Binary file test-data/centroids_rdata.pdf has changed
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/classes_proc.tabular	Thu Apr 23 11:55:54 2020 +0000
@@ -0,0 +1,10 @@
+pixel names	x	y	r = 1, k = 2, s = 0	r = 1, k = 2, s = 3	r = 1, k = 3, s = 0	r = 1, k = 3, s = 3
+xy_1_1	1	1	1	1	1	1
+xy_2_1	2	1	1	1	1	1
+xy_3_1	3	1	1	1	1	1
+xy_1_2	1	2	1	1	1	1
+xy_2_2	2	2	1	1	1	1
+xy_3_2	3	2	1	1	1	1
+xy_1_3	1	3	1	1	1	1
+xy_2_3	2	3	1	1	1	1
+xy_3_3	3	3	1	1	1	1
--- a/test-data/classes_ssc.tabular	Wed Mar 25 09:21:19 2020 +0000
+++ b/test-data/classes_ssc.tabular	Thu Apr 23 11:55:54 2020 +0000
@@ -1,10 +1,10 @@
 pixel names	x	y	r = 1, k = 3, s = 2	r = 2, k = 3, s = 2
-xy_1_1	1	1	1	1
-xy_2_1	2	1	2	2
-xy_3_1	3	1	2	2
-xy_1_2	1	2	2	2
-xy_2_2	2	2	2	2
-xy_3_2	3	2	2	3
-xy_1_3	1	3	2	2
-xy_2_3	2	3	2	3
-xy_3_3	3	3	2	2
+xy_1_1	1	1	2	1
+xy_2_1	2	1	2	1
+xy_3_1	3	1	1	1
+xy_1_2	1	2	2	1
+xy_2_2	2	2	2	1
+xy_3_2	3	2	1	1
+xy_1_3	1	3	1	1
+xy_2_3	2	3	1	1
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Binary file test-data/cluster_skm.RData has changed
--- a/test-data/cluster_skm.tabular	Wed Mar 25 09:21:19 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
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-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
--- 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
-mz_300.08	300.083343505859	0.0292992062038845	0	0.0878976186116536	300	0.263692855834961	1
-mz_300.17	300.166687011719	0.00287774681217141	0	0.00863324043651422	300	0.0258997213095427	1
+mz_300.083343505859	300.083343505859	0.0292992062038845	0	0.0878976186116536	300	0.263692855834961	1
+mz_300.166687011719	300.166687011719	0.00287774681217141	0	0.00863324043651422	300	0.0258997213095427	1
 mz_300.25	300.25	1.77280128848483e-10	0	5.31840386545449e-10	300	1.59552115963635e-09	1
-mz_300.33	300.333343505859	5.14883475361611e-11	0	1.54465042608483e-10	300	4.6339512782545e-10	1
-mz_300.42	300.416687011719	4.0139211399115e-12	0	1.20417634197345e-11	300	3.61252902592035e-11	1
+mz_300.333343505859	300.333343505859	5.14883475361611e-11	0	1.54465042608483e-10	300	4.6339512782545e-10	1
+mz_300.416687011719	300.416687011719	4.0139211399115e-12	0	1.20417634197345e-11	300	3.61252902592035e-11	1
 mz_300.5	300.5	5.50704215937811e-06	0	1.65211264781343e-05	300	4.9563379434403e-05	1
-mz_300.58	300.583343505859	3.95111985401147e-06	0	1.18533595620344e-05	300	3.55600786861032e-05	1
-mz_300.67	300.666687011719	7.27397238935939e-07	0	2.18219171680782e-06	300	6.54657515042345e-06	1
+mz_300.583343505859	300.583343505859	3.95111985401147e-06	0	1.18533595620344e-05	300	3.55600786861032e-05	1
+mz_300.666687011719	300.666687011719	7.27397238935939e-07	0	2.18219171680782e-06	300	6.54657515042345e-06	1
 mz_300.75	300.75	1.30250899042089e-14	0	3.90752697126268e-14	300	1.1722580913788e-13	1
-mz_300.83	300.833343505859	7.27670494871757e-15	0	2.18301148461527e-14	300	6.54903445384582e-14	1
-mz_300.92	300.916687011719	1.19033973005598e-15	0	3.57101919016793e-15	300	1.07130575705038e-14	1
+mz_300.833343505859	300.833343505859	7.27670494871757e-15	0	2.18301148461527e-14	300	6.54903445384582e-14	1
+mz_300.916687011719	300.916687011719	1.19033973005598e-15	0	3.57101919016793e-15	300	1.07130575705038e-14	1
 mz_301	301	0	0	0	NA	0	0
-mz_301.08	301.083343505859	4.24474381569932e-10	0	1.2734231447098e-09	300	3.82026943412939e-09	1
-mz_301.17	301.166687011719	1.2672437173696e-10	0	3.8017311521088e-10	300	1.14051934563264e-09	1
+mz_301.083343505859	301.083343505859	4.24474381569932e-10	0	1.2734231447098e-09	300	3.82026943412939e-09	1
+mz_301.166687011719	301.166687011719	1.2672437173696e-10	0	3.8017311521088e-10	300	1.14051934563264e-09	1
 mz_301.25	301.25	1.04927193477088e-11	0	3.14781580431263e-11	300	9.4434474129379e-11	1
-mz_301.33	301.333343505859	8.29418595654768e-19	0	2.4882557869643e-18	300	7.46476736089292e-18	1
-mz_301.42	301.416687011719	2.20798332887492e-19	0	6.62394998662477e-19	300	1.98718499598743e-18	1
+mz_301.333343505859	301.333343505859	8.29418595654768e-19	0	2.4882557869643e-18	300	7.46476736089292e-18	1
+mz_301.416687011719	301.416687011719	2.20798332887492e-19	0	6.62394998662477e-19	300	1.98718499598743e-18	1
 mz_301.5	301.5	1.36295095239794e-20	0	4.08885285719383e-20	300	1.22665585715815e-19	1
-mz_301.58	301.583343505859	3.00898357879359e-14	0	9.02695073638077e-14	300	2.70808522091423e-13	1
-mz_301.67	301.666687011719	1.77132674365446e-14	0	5.31398023096337e-14	300	1.59419406928901e-13	1
+mz_301.583343505859	301.583343505859	3.00898357879359e-14	0	9.02695073638077e-14	300	2.70808522091423e-13	1
+mz_301.666687011719	301.666687011719	1.77132674365446e-14	0	5.31398023096337e-14	300	1.59419406928901e-13	1
 mz_301.75	301.75	2.98124144276739e-15	0	8.94372432830217e-15	300	2.68311729849065e-14	1
-mz_301.83	301.833343505859	6.7355936850742e-23	0	2.02067810552226e-22	300	6.06203431656678e-22	1
-mz_301.92	301.916687011719	3.23492041045198e-23	0	9.70476123135593e-23	300	2.91142836940678e-22	1
+mz_301.833343505859	301.833343505859	6.7355936850742e-23	0	2.02067810552226e-22	300	6.06203431656678e-22	1
+mz_301.916687011719	301.916687011719	3.23492041045198e-23	0	9.70476123135593e-23	300	2.91142836940678e-22	1
 mz_302	302	4.80219917504923e-24	0	1.44065975251477e-23	300	4.32197925754431e-23	1
-mz_302.08	302.083343505859	0	0	0	NA	0	0
-mz_302.17	302.166687011719	1.99229097511357e-18	0	5.97687292534071e-18	300	1.79306187760221e-17	1
+mz_302.083343505859	302.083343505859	0	0	0	NA	0	0
+mz_302.166687011719	302.166687011719	1.99229097511357e-18	0	5.97687292534071e-18	300	1.79306187760221e-17	1
 mz_302.25	302.25	5.44512547500737e-19	0	1.63353764250221e-18	300	4.90061292750663e-18	1
-mz_302.33	302.333343505859	3.63632770555763e-20	0	1.09089828246395e-19	299.999991969003	3.27269493500187e-19	2
-mz_302.42	302.416687011719	3.84359191432166e-27	0	1.1530775742965e-26	300	3.45923272288949e-26	1
+mz_302.333343505859	302.333343505859	3.63632770555763e-20	0	1.09089828246395e-19	299.999991969003	3.27269493500187e-19	2
+mz_302.416687011719	302.416687011719	3.84359191432166e-27	0	1.1530775742965e-26	300	3.45923272288949e-26	1
 mz_302.5	302.5	9.40271183279141e-28	0	2.82081354983742e-27	300	8.46244064951227e-27	1
-mz_302.58	302.583343505859	4.19068660396836e-29	0	1.25720598119051e-28	300	3.77161794357152e-28	1
-mz_302.67	302.666687011719	0.00150662205285496	0	0.00451986615856489	300	0.0135595984756947	2
+mz_302.583343505859	302.583343505859	4.19068660396836e-29	0	1.25720598119051e-28	300	3.77161794357152e-28	1
+mz_302.666687011719	302.666687011719	0.00150662205285496	0	0.00451986615856489	300	0.0135595984756947	2
 mz_302.75	302.75	0.0266792873541514	0	0.0800378620624542	300	0.240113586187363	2
-mz_302.83	302.833343505859	0.0301816893948449	0	0.0905450681845347	300	0.271635204553604	2
-mz_302.92	302.916687011719	0.0074387863278389	0	0.0223163589835167	300	0.0669490769505501	2
+mz_302.833343505859	302.833343505859	0.0301816893948449	0	0.0905450681845347	300	0.271635204553604	2
+mz_302.916687011719	302.916687011719	0.0074387863278389	0	0.0223163589835167	300	0.0669490769505501	2
 mz_303	303	0.000343241521881686	0	0.00102972456564506	300	0.00308917369693518	2
-mz_303.08	303.083343505859	1.90888501507935e-32	0	5.72665504523804e-32	300	1.71799651357141e-31	1
-mz_303.17	303.166687011719	9.50172003937247e-28	0	2.85051601181174e-27	300	8.55154803543523e-27	1
+mz_303.083343505859	303.083343505859	1.90888501507935e-32	0	5.72665504523804e-32	300	1.71799651357141e-31	1
+mz_303.166687011719	303.166687011719	9.50172003937247e-28	0	2.85051601181174e-27	300	8.55154803543523e-27	1
 mz_303.25	303.25	9.25846532935131e-27	0	2.77753959880539e-26	300	8.33261879641618e-26	1
-mz_303.33	303.333343505859	2.64138078718032e-06	0	7.92414236154097e-06	300	2.37724270846229e-05	2
-mz_303.42	303.416687011719	1.12685888274831e-06	0	3.38057664824494e-06	300	1.01417299447348e-05	3
+mz_303.333343505859	303.333343505859	2.64138078718032e-06	0	7.92414236154097e-06	300	2.37724270846229e-05	2
+mz_303.416687011719	303.416687011719	1.12685888274831e-06	0	3.38057664824494e-06	300	1.01417299447348e-05	3
 mz_303.5	303.5	1.5199399664804e-07	0	4.55981989944121e-07	300	1.36794596983236e-06	2
-mz_303.58	303.583343505859	3.97451655089665e-36	0	1.19235496526899e-35	300	3.57706489580698e-35	1
-mz_303.67	303.666687011719	1.03985842496894e-37	0	3.11957527490683e-37	300	9.35872582472049e-37	1
+mz_303.583343505859	303.583343505859	3.97451655089665e-36	0	1.19235496526899e-35	300	3.57706489580698e-35	1
+mz_303.666687011719	303.666687011719	1.03985842496894e-37	0	3.11957527490683e-37	300	9.35872582472049e-37	1
 mz_303.75	303.75	7.96941869870046e-31	0	2.39082560961014e-30	300	7.17247682883041e-30	1
-mz_303.83	303.833343505859	0.0270062172542744	0	0.0810186514954741	299.999999010046	0.24305595528847	3
-mz_303.92	303.916687011719	0.0584998707536427	0	0.165351890754788	282.653429186409	0.526498836782784	3
+mz_303.833343505859	303.833343505859	0.0270062172542744	0	0.0810186514954741	299.999999010046	0.24305595528847	3
+mz_303.916687011719	303.916687011719	0.0584998707536427	0	0.165351890754788	282.653429186409	0.526498836782784	3
 mz_304	304	0.113442414368197	0	0.230462537477837	203.153766394491	1.02098172931377	4
-mz_304.08	304.083343505859	0.0643015321766818	0	0.107274756226406	166.830793287547	0.578713789590137	4
-mz_304.17	304.166687011719	0.0430152416229248	0	0.10287009271876	239.148006235855	0.387137174606323	3
+mz_304.083343505859	304.083343505859	0.0643015321766818	0	0.107274756226406	166.830793287547	0.578713789590137	4
+mz_304.166687011719	304.166687011719	0.0430152416229248	0	0.10287009271876	239.148006235855	0.387137174606323	3
 mz_304.25	304.25	0.0134553205635813	0	0.0403659616907438	300	0.121097885072231	1
-mz_304.33	304.333343505859	0.00183256314550009	0	0.00448183481638045	244.566460227344	0.0164930683095008	2
-mz_304.42	304.416687011719	0.0184142688910297	0	0.055242806673045	299.999999999761	0.165728420019267	2
+mz_304.333343505859	304.333343505859	0.00183256314550009	0	0.00448183481638045	244.566460227344	0.0164930683095008	2
+mz_304.416687011719	304.416687011719	0.0184142688910297	0	0.055242806673045	299.999999999761	0.165728420019267	2
 mz_304.5	304.5	0.0312965308936983	0	0.0930970722702725	297.467705243388	0.281668778043285	3
-mz_304.58	304.583343505859	0.0910575851068851	2.94947021757253e-05	0.121202831967098	133.105695505572	0.819518265961966	6
-mz_304.67	304.666687011719	0.141261092069625	1.76512676262064e-05	0.213864260400085	151.39643709867	1.27134982862663	6
+mz_304.583343505859	304.583343505859	0.0910575851068851	2.94947021757253e-05	0.121202831967098	133.105695505572	0.819518265961966	6
+mz_304.666687011719	304.666687011719	0.141261092069625	1.76512676262064e-05	0.213864260400085	151.39643709867	1.27134982862663	6
 mz_304.75	304.75	0.0428423629432915	7.36899835374061e-07	0.0652007274927926	152.187514911574	0.385581266489623	5
-mz_304.83	304.833343505859	0.00370533956061081	0	0.00564405809404661	152.322290622029	0.0333480560454973	4
-mz_304.92	304.916687011719	0.00209841235644288	0	0.00629523706932863	300	0.0188857112079859	2
+mz_304.833343505859	304.833343505859	0.00370533956061081	0	0.00564405809404661	152.322290622029	0.0333480560454973	4
+mz_304.916687011719	304.916687011719	0.00209841235644288	0	0.00629523706932863	300	0.0188857112079859	2
 mz_305	305	0.0796497795316908	0	0.238949338595072	300	0.716848015785217	2
-mz_305.08	305.083343505859	0.0648168990010323	0	0.194450696222696	299.999998795992	0.58335209100929	3
-mz_305.17	305.166687011719	0.0128213793373731	1.23338206314827e-09	0.0384315193616293	299.745591721205	0.115392414036358	6
+mz_305.083343505859	305.083343505859	0.0648168990010323	0	0.194450696222696	299.999998795992	0.58335209100929	3
+mz_305.166687011719	305.166687011719	0.0128213793373731	1.23338206314827e-09	0.0384315193616293	299.745591721205	0.115392414036358	6
 mz_305.25	305.25	5.93803623194346e-06	2.08315351080124e-10	9.04568950179639e-06	152.334697001938	5.34423260874911e-05	5
-mz_305.33	305.333343505859	1.02125850294356e-06	0	1.55306975093192e-06	152.074107236858	9.19132652649202e-06	4
-mz_305.42	305.416687011719	5.6361736265763e-12	0	1.69085208797289e-11	300	5.07255626391867e-11	1
+mz_305.333343505859	305.333343505859	1.02125850294356e-06	0	1.55306975093192e-06	152.074107236858	9.19132652649202e-06	4
+mz_305.416687011719	305.416687011719	5.6361736265763e-12	0	1.69085208797289e-11	300	5.07255626391867e-11	1
 mz_305.5	305.5	6.30638996327767e-23	0	1.8919169889833e-22	300	5.6757509669499e-22	1
-mz_305.58	305.583343505859	6.68269422021694e-06	0	2.00480826606508e-05	300	6.01442479819525e-05	2
-mz_305.67	305.666687011719	0.0116001995150784	0	0.0347933325580567	299.93736325682	0.104401795635706	4
+mz_305.583343505859	305.583343505859	6.68269422021694e-06	0	2.00480826606508e-05	300	6.01442479819525e-05	2
+mz_305.666687011719	305.666687011719	0.0116001995150784	0	0.0347933325580567	299.93736325682	0.104401795635706	4
 mz_305.75	305.75	0.0517409352518682	1.02237303638199e-13	0.155222110151307	299.998655601615	0.465668417266814	6
-mz_305.83	305.833343505859	0.0386702214149451	6.4170618818693e-10	0.0718013026854534	185.675954412053	0.348031992734506	6
-mz_305.92	305.916687011719	0.13187212394045	4.76296085905048e-11	0.204754510134581	155.267469739884	1.18684911546405	6
+mz_305.833343505859	305.833343505859	0.0386702214149451	6.4170618818693e-10	0.0718013026854534	185.675954412053	0.348031992734506	6
+mz_305.916687011719	305.916687011719	0.13187212394045	4.76296085905048e-11	0.204754510134581	155.267469739884	1.18684911546405	6
 mz_306	306	0.093374473353227	3.22355374818131e-26	0.127272200724783	136.302991764488	0.840370260179043	5
-mz_306.08	306.083343505859	0.0462268388716615	0.0029807505197823	0.0873811856584773	189.026954451875	0.416041549844954	6
-mz_306.17	306.166687011719	0.0364131685220543	0	0.0775997829008318	213.10911972363	0.327718516698489	4
+mz_306.083343505859	306.083343505859	0.0462268388716615	0.0029807505197823	0.0873811856584773	189.026954451875	0.416041549844954	6
+mz_306.166687011719	306.166687011719	0.0364131685220543	0	0.0775997829008318	213.10911972363	0.327718516698489	4
 mz_306.25	306.25	0.0460778634993122	0	0.133310424903793	289.31555150291	0.41470077149381	4
-mz_306.33	306.333343505859	0.014260364147655	0	0.0427713840187369	299.931920222179	0.128343277328895	3
-mz_306.42	306.416687011719	0.00134482314004142	0	0.00403217549987054	299.829425878732	0.0121034082603728	3
+mz_306.333343505859	306.333343505859	0.014260364147655	0	0.0427713840187369	299.931920222179	0.128343277328895	3
+mz_306.416687011719	306.416687011719	0.00134482314004142	0	0.00403217549987054	299.829425878732	0.0121034082603728	3
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 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
--- 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
 mz_302	302	4.80219917504923e-24	0	1.44065975251477e-23	300	4.32197925754431e-23	1
-mz_302.08	302.083343505859	0	0	0	NA	0	0
-mz_302.17	302.166687011719	1.99229097511357e-18	0	5.97687292534071e-18	300	1.79306187760221e-17	1
+mz_302.083343505859	302.083343505859	0	0	0	NA	0	0
+mz_302.166687011719	302.166687011719	1.99229097511357e-18	0	5.97687292534071e-18	300	1.79306187760221e-17	1
 mz_302.25	302.25	5.44512547500737e-19	0	1.63353764250221e-18	300	4.90061292750663e-18	1
-mz_302.33	302.333343505859	3.63632770555763e-20	0	1.09089828246395e-19	299.999991969003	3.27269493500187e-19	2
-mz_302.42	302.416687011719	3.84359191432166e-27	0	1.1530775742965e-26	300	3.45923272288949e-26	1
+mz_302.333343505859	302.333343505859	3.63632770555763e-20	0	1.09089828246395e-19	299.999991969003	3.27269493500187e-19	2
+mz_302.416687011719	302.416687011719	3.84359191432166e-27	0	1.1530775742965e-26	300	3.45923272288949e-26	1
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+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
--- /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
+mz_103.293059503122	103.293059503122	0	0	0	NA	0	0
+mz_103.313720181091	103.313720181091	0	0	0	NA	0	0
+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
+mz_103.375727013595	103.375727013595	0	0	0	NA	0	0
+mz_103.39640422672	103.39640422672	0	0	0	NA	0	0
+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
+mz_103.458460684538	103.458460684538	0	0	0	NA	0	0
+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
+mz_103.541260568899	103.541260568899	0	0	0	NA	0	0
+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_103.644853617705	103.644853617705	0	0	0	NA	0	0
+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
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+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
+mz_103.956255048191	103.956255048191	0	0	0	NA	0	0
+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
+mz_104.206049694814	104.206049694814	0	0	0	NA	0	0
+mz_104.226892989083	104.226892989083	0	0	0	NA	0	0
+mz_104.247740452427	104.247740452427	4.12385392460398e-27	0	1.23715617738119e-26	300	3.71146853214358e-26	1
+mz_104.268592085681	104.268592085681	0	0	0	NA	0	0
+mz_104.289447889678	104.289447889678	0	0	0	NA	0	0
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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
+mz_104.372912829793	104.372912829793	0	0	0	NA	0	0
+mz_104.393789500026	104.393789500026	0	0	0	NA	0	0
+mz_104.41467034601	104.41467034601	1.02214262463924e-26	0	2.27199416846007e-26	222.277607223547	9.19928362175319e-26	3
+mz_104.435555368582	104.435555368582	0	0	0	NA	0	0
+mz_104.456444568575	104.456444568575	0	0	0	NA	0	0
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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_104.560953259129	104.560953259129	0	0	0	NA	0	0
+mz_104.581867541209	104.581867541209	8.51786403027686e-32	0	2.55535920908306e-31	300	7.66607762724917e-31	1
+mz_104.602786006563	104.602786006563	0	0	0	NA	0	0
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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_104.749332466047	104.749332466047	3.24995014844785e-31	0	9.74985044534354e-31	300	2.92495513360306e-30	1
+mz_104.770284427736	104.770284427736	0	0	0	NA	0	0
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+mz_104.812200924388	104.812200924388	0	0	0	NA	0	0
+mz_104.833165461026	104.833165461026	4.65631033591099e-31	0	9.75251498290301e-31	209.447272182192	4.19067930231989e-30	2
+mz_104.854134190991	104.854134190991	0	0	0	NA	0	0
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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_105.358643891413	105.358643891413	0	0	0	NA	0	0
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+mz_105.421878046308	105.421878046308	1.11468120095098e-34	0	2.42149649618877e-34	217.236685621224	1.00321308085589e-33	3
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+mz_105.506249293025	105.506249293025	4.50530972121745e-35	0	1.00285020053898e-34	222.592954223796	4.0547787490957e-34	3
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+mz_105.590688063746	105.590688063746	5.96084722405912e-36	0	1.31085277434266e-35	219.910480015627	5.36476250165321e-35	2
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+mz_107.594570480068	107.594570480068	0	0	0	NA	0	0
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+mz_107.745308371146	107.745308371146	0.0451845013433033	0.0145305972546339	0.0960829340151598	212.645777110917	0.406660512089729	6
+mz_107.766859587942	107.766859587942	0	0	0	NA	0	0
+mz_107.788415115413	107.788415115413	0	0	0	NA	0	0
+mz_107.80997495442	107.80997495442	0	0	0	NA	0	0
+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
+mz_107.874680349285	107.874680349285	0	0	0	NA	0	0
+mz_107.896257443064	107.896257443064	0	0	0	NA	0	0
+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
+mz_107.961014622957	107.961014622957	0	0	0	NA	0	0
+mz_107.982608985318	107.982608985318	0	0	0	NA	0	0
+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
+mz_108.047417991683	108.047417991683	0	0	0	NA	0	0
+mz_108.069029636446	108.069029636446	0	0	0	NA	0	0
+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
+mz_108.13389051076	108.13389051076	0	0	0	NA	0	0
+mz_108.155519451757	108.155519451757	0	0	0	NA	0	0
+mz_108.177152718974	108.177152718974	0.281980810686946	0.261365801095963	0.267462812033001	94.8514231806849	2.53782729618251	7
+mz_108.198790313277	108.198790313277	0	0	0	NA	0	0
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+mz_108.242078486604	108.242078486604	0.146820166872607	0.0638069957494736	0.18542870405459	126.296480929274	1.32138150185347	7
+mz_108.26372906736	108.26372906736	0	0	0	NA	0	0
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+mz_108.328706796386	108.328706796386	0.0664099469455929	0.00294358935207129	0.125142825996945	188.439882506561	0.597689522510336	7
+mz_108.350374704536	108.350374704536	0	0	0	NA	0	0
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+mz_108.415404436544	108.415404436544	0.014166781254466	0	0.0314794042096721	222.205761804562	0.127501031290194	4
+mz_108.437089685957	108.437089685957	0	0	0	NA	0	0
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+mz_108.502171462566	108.502171462566	0.0179061294824123	0	0.0506734730255568	282.99512228664	0.161155165341711	4
+mz_108.523874067119	108.523874067119	0	0	0	NA	0	0
+mz_108.545581012627	108.545581012627	0	0	0	NA	0	0
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+mz_108.589007929981	108.589007929981	0.0387549723815381	0	0.116263858022886	299.997267133316	0.348794751433843	2
+mz_108.610727903564	108.610727903564	0	0	0	NA	0	0
+mz_108.632452221577	108.632452221577	0	0	0	NA	0	0
+mz_108.654180884887	108.654180884887	0	0	0	NA	0	0
+mz_108.675913894365	108.675913894365	0.0754049064861546	2.30682253459236e-05	0.156301941323529	207.283515897243	0.678644158375391	6
+mz_108.69765125088	108.69765125088	0	0	0	NA	0	0
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+mz_108.741139008497	108.741139008497	0.065792034268169	9.70692508417415e-06	0.131803970473264	200.334237935293	0.592128308413521	6
+mz_108.762889411339	108.762889411339	0	0	0	NA	0	0
+mz_108.784644164696	108.784644164696	0	0	0	NA	0	0
+mz_108.80640326944	108.80640326944	0	0	0	NA	0	0
+mz_108.828166726439	108.828166726439	0.0352439433829737	1.29300224216422e-06	0.0885623683686323	251.283936664751	0.317195490446763	8
+mz_108.849934536566	108.849934536566	0	0	0	NA	0	0
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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
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+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_109.592636418413	109.592636418413	9.61709970724166e-06	4.73959403218512e-15	1.90852334517756e-05	198.451030276877	8.65538973651749e-05	5
+mz_109.614557137768	109.614557137768	0	0	0	NA	0	0
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+mz_109.658411731104	109.658411731104	9.63289575366548e-06	0	2.13979327454023e-05	222.133959430216	8.66960617829893e-05	3
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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_109.834005628116	109.834005628116	0.001319497574437	4.26110901663272e-14	0.00395837901320747	299.991382318108	0.011875478169933	6
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+mz_109.921907989168	109.921907989168	0.0260201610025523	4.72384980727803e-15	0.0780604829305128	299.999999703522	0.23418144902297	7
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+mz_110.075906434625	110.075906434625	0.00769688602950939	0	0.0230906580885248	299.999999999956	0.0692719742655845	3
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+mz_111.739490726793	111.739490726793	6.24671070589574e-16	0	1.87401213663511e-15	299.999827888042	5.62203963530616e-15	4
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+mz_116.253155302956	116.253155302956	0.00282466728740602	2.598577131252e-09	0.00847399534935647	299.999769429072	0.0254220055866541	7
+mz_116.276408259312	116.276408259312	0	0	0	NA	0	0
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+mz_116.322928126124	116.322928126124	1.6499413447689e-06	5.19209786276065e-10	4.94718259189167e-06	299.839906889818	1.48494721029201e-05	7
+mz_116.34619503844	116.34619503844	0	0	0	NA	0	0
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+mz_116.4160237022	116.4160237022	1.13824958877024e-06	0	3.41439443899629e-06	299.968870859438	1.02442462989322e-05	4
+mz_116.439309235494	116.439309235494	0	0	0	NA	0	0
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+mz_116.53249795371	116.53249795371	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
+mz_116.765796170847	116.765796170847	0	0	0	NA	0	0
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+mz_116.83587667083	116.83587667083	3.27248384070073e-08	8.87926207169751e-14	9.81741846105682e-08	299.998989726245	2.94523545663066e-07	7
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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_117.093198550645	117.093198550645	2.8983827298089e-12	0	8.6951481894267e-12	300	2.60854445682801e-11	1
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+mz_117.163475551002	117.163475551002	1.57867879262912e-10	0	4.73603637788737e-10	300	1.42081091336621e-09	1
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+mz_117.257243834067	117.257243834067	7.63952474182272e-11	0	2.29185723915148e-10	299.999975993882	6.87557226764045e-10	4
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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_117.421518941726	117.421518941726	8.93122569851425e-15	2.13197365643295e-18	2.67821042372032e-14	299.870422507165	8.03810312866283e-14	7
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