# HG changeset patch
# User galaxyp
# Date 1550244134 18000
# Node ID 1b875f0b80240533d247439fd925c2c57b62de47
# Parent  1b22c1e7bfe719d7d448890a61e94df44385a56d
planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/cardinal commit f127be2141cf22e269c85282d226eb16fe14a9c1

diff -r 1b22c1e7bfe7 -r 1b875f0b8024 macros.xml
--- a/macros.xml	Thu Oct 25 07:29:29 2018 -0400
+++ b/macros.xml	Fri Feb 15 10:22:14 2019 -0500
@@ -69,25 +69,92 @@
         ## Range y coordinates
         minimumy = min(coord(msidata)[,2])
         maximumy = max(coord(msidata)[,2])
+
+
+        properties = c("Number of m/z features",
+                       "Range of m/z values",
+                       "Number of pixels", 
+                       "Range of x coordinates", 
+                       "Range of y coordinates")
+
+        values = c(paste0(maxfeatures), 
+                   paste0(minmz, " - ", maxmz), 
+                   paste0(pixelcount), 
+                   paste0(minimumx, " - ", maximumx),
+                   paste0(minimumy, " - ", maximumy))
+
+        property_df = data.frame(properties, values)
+    ]]></token>
+
+    <token name="@READING_MSIDATA_INRAM@"><![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")
+                centroided(msidata) = $centroids
+            #else
+                msidata <- readImzML('infile')
+                centroided(msidata) = $centroids
+            #end if
+        #elif $infile.ext == 'analyze75'
+            msidata = readAnalyze('infile')
+            centroided(msidata) = $centroids
+        #else
+            msidata = loadRData('infile.RData')
+        #end if
+
+    ]]></token>
+
+    <token name="@DATA_PROPERTIES_INRAM@"><![CDATA[
+########################### QC numbers ########################
+## including intensity calculations which need data in RAM
+        ## Number of features (mz)
+        maxfeatures = length(features(msidata))
+        ## Range mz
+        minmz = round(min(mz(msidata)), digits=2)
+        maxmz = round(max(mz(msidata)), digits=2)
+        ## Number of spectra (pixels)
+        pixelcount = length(pixels(msidata))
+        ## Range x coordinates
+        minimumx = min(coord(msidata)[,1])
+        maximumx = max(coord(msidata)[,1])
+        ## Range y coordinates
+        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)
         ## Number of intensities > 0, for if conditions
         npeaks= sum(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)[]))
 
         properties = c("Number of m/z features",
                        "Range of m/z values",
                        "Number of pixels", 
                        "Range of x coordinates", 
                        "Range of y coordinates",
-                       "Range of intensities")
+                       "Range of intensities", 
+                       "Number of NA intensities",
+                       "Number of Inf intensities")
 
         values = c(paste0(maxfeatures), 
                    paste0(minmz, " - ", maxmz), 
                    paste0(pixelcount), 
                    paste0(minimumx, " - ", maximumx),  
                    paste0(minimumy, " - ", maximumy), 
-                   paste0(minint, " - ", maxint))
+                   paste0(minint, " - ", maxint), 
+                   paste0(NAcount), 
+                   paste0(infcount))
 
         property_df = data.frame(properties, values)
     ]]></token>
@@ -144,9 +211,9 @@
     <token name="@SPECTRA_TABULAR_INPUT_DESCRIPTION@"><![CDATA[
         - Optional file with pixel coordinates and annotation: 
 
-            - Tabular file: One column with x values, one column wiht y values and one column with annotations
+            - Tabular file: One column with x values, one column with y values and one column with annotations
             - The file is allowed to have any column names as header (in this case set "Tabular file contains a header line" to yes)
-            - Pixel with coordinates outside the coordinates of the input file are ignored 
+            - Pixel with coordinates outside the coordinates of the input file are ignored
 
                 ::
 
@@ -161,9 +228,9 @@
 
     <xml name="reading_msidata">
         <param name="infile" type="data" format="imzml,rdata,analyze75"
-               label="Input file as imzML, Analyze7.5 or Cardinal MSImageSet saved as RData"
-                help="Upload composite datatype imzML (ibd+imzML) or analyze75 (hdr+img+t2m) or regular upload .RData (Cardinal MSImageSet)"/>
-        <param name="centroids" type="boolean" label="Is the input data centroided (picked)" help="Choose Yes if peak detection has already been done." truevalue="TRUE" falsevalue="FALSE"/>
+               label="MSI data"
+                help="Input file as imzML (composite upload), or Cardinal MSImageSet saved as RData (regular upload)"/>
+        <param name="centroids" type="boolean" label="Centroided input" help="Choose Yes if peak detection has already been done." truevalue="TRUE" falsevalue="FALSE"/>
         <conditional name="processed_cond">
             <param name="processed_file" type="select" label="Processed imzML file" help="Choose no if your input is an Analyze7.5 or continuous imzML file">
                 <option value="no_processed" selected="True">no</option>
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 preprocessing.xml
--- a/preprocessing.xml	Thu Oct 25 07:29:29 2018 -0400
+++ b/preprocessing.xml	Fri Feb 15 10:22:14 2019 -0500
@@ -1,4 +1,4 @@
-<tool id="cardinal_preprocessing" name="MSI preprocessing" version="@VERSION@.1">
+<tool id="cardinal_preprocessing" name="MSI preprocessing" version="@VERSION@.2">
     <description>
         mass spectrometry imaging preprocessing
     </description>
@@ -17,15 +17,13 @@
         cat '${cardinal_preprocessing}' &&
         Rscript '${cardinal_preprocessing}' &&
 
-        #if $imzml_output:
+        #if str($imzml_output) == "imzml_format":
         mkdir $outfile_imzml.files_path &&
-        ls -l &&
             mv ./out.imzML "${os.path.join($outfile_imzml.files_path, 'imzml')}" | true &&
             mv ./out.ibd "${os.path.join($outfile_imzml.files_path, 'ibd')}" | true &&
         #end if
-            echo "imzML file:" > $outfile_imzml &&
-            ls -l "$outfile_imzml.files_path" >> $outfile_imzml
-
+        echo "imzML file:" > $outfile_imzml &&
+        ls -l "$outfile_imzml.files_path" >> $outfile_imzml
 
     ]]>
     </command>
@@ -41,24 +39,28 @@
 
 @READING_MSIDATA@
 
-
 ## remove duplicated coordinates, otherwise peak picking and log2 transformation will fail
-print(paste0(sum(duplicated(coord(msidata))), " duplicated coordinates were removed"))
-msidata <- msidata[,!duplicated(coord(msidata))]
-
-print(paste0("Number of NA in input file: ",sum(is.na(spectra(msidata)[]))))
+print(paste0(sum(duplicated(coord(msidata)[,1:2])), " duplicated coordinates were removed"))
+msidata <- msidata[,!duplicated(coord(msidata)[,1:2])]
 
 
-if (sum(spectra(msidata)[]>0, na.rm=TRUE)> 0){
+if (ncol(msidata)>0 & nrow(msidata) >0){                                         
+
+    ## start QC report
+
+    pdf("Preprocessing.pdf", fonts = "Times", pointsize = 12)
+    plot(0,type='n',axes=FALSE,ann=FALSE)
+    title(main=paste("Quality control during preprocessing \n", "Filename:", "$infile.display_name"))
+
     ######################### preparations for QC report #################
 
-        maxfeatures = length(features(msidata))
-        medianpeaks = median(colSums(spectra(msidata)[]>0, na.rm=TRUE))
-        medint = round(median(spectra(msidata)[],na.rm=TRUE), digits=2)
-        minmz = round(min(mz(msidata)), digits=2)
-        maxmz = round(max(mz(msidata)), digits=2)
-        QC_numbers= data.frame(inputdata = c(minmz, maxmz,maxfeatures, medianpeaks, medint))
-        vectorofactions = "inputdata"
+    maxfeatures =nrow(msidata)
+    pixelcount = ncol(msidata)
+    minmz = round(min(mz(msidata)), digits=2)
+    maxmz = round(max(mz(msidata)), digits=2)
+    QC_numbers= data.frame(inputdata = c(minmz, maxmz,maxfeatures, pixelcount))
+    vectorofactions = "inputdata"
+    plot(msidata, pixel = 1:pixelcount, main="Average spectrum of input file")
 
     ############################### Preprocessing steps ###########################
     ###############################################################################
@@ -75,14 +77,14 @@
 
             ############################### QC ###########################
 
-                maxfeatures = length(features(msidata))
-                medianpeaks = median(colSums(spectra(msidata)[]>0, na.rm=TRUE),)
-                medint = round(median(spectra(msidata)[], na.rm=TRUE), digits=2)
-                minmz = round(min(mz(msidata)), digits=2)
-                maxmz = round(max(mz(msidata)), digits=2)
-                normalized = c(minmz, maxmz,maxfeatures, medianpeaks, medint)
-                QC_numbers= cbind(QC_numbers, normalized)
-                vectorofactions = append(vectorofactions, "normalized")
+            maxfeatures =nrow(msidata)
+            pixelcount = ncol(msidata)
+            minmz = round(min(mz(msidata)), digits=2)
+            maxmz = round(max(mz(msidata)), digits=2)
+            normalized = c(minmz, maxmz,maxfeatures, pixelcount)
+            QC_numbers= cbind(QC_numbers, normalized)
+            vectorofactions = append(vectorofactions, "normalized")
+            plot(msidata, pixel = 1:pixelcount, main="Average spectrum after normalization")
 
     ############################### Baseline reduction ###########################
 
@@ -94,14 +96,14 @@
 
             ############################### QC ###########################
 
-                maxfeatures = length(features(msidata))
-                medianpeaks = median(colSums(spectra(msidata)[]>0, na.rm=TRUE))
-                medint = round(median(spectra(msidata)[], na.rm=TRUE), digits=2)
-                minmz = round(min(mz(msidata)), digits=2)
-                maxmz = round(max(mz(msidata)), digits=2)
-                baseline = c(minmz, maxmz,maxfeatures, medianpeaks, medint)
-                QC_numbers= cbind(QC_numbers, baseline)
-                vectorofactions = append(vectorofactions, "baseline red.")
+            maxfeatures =nrow(msidata)
+            pixelcount = ncol(msidata)
+            minmz = round(min(mz(msidata)), digits=2)
+            maxmz = round(max(mz(msidata)), digits=2)
+            baseline = c(minmz, maxmz,maxfeatures, pixelcount)
+            QC_numbers= cbind(QC_numbers, baseline)
+            vectorofactions = append(vectorofactions, "baseline red.")
+            plot(msidata, pixel = 1:pixelcount, main="Average spectrum after baseline reduction")
 
     ############################### Smoothing ###########################
 
@@ -127,14 +129,14 @@
 
             ############################### QC ###########################
 
-                maxfeatures = length(features(msidata))
-                medianpeaks = median(colSums(spectra(msidata)[]>0, na.rm=TRUE))
-                medint = round(median(spectra(msidata)[], na.rm=TRUE), digits=2)
-                minmz = round(min(mz(msidata)), digits=2)
-                maxmz = round(max(mz(msidata)), digits=2)
-                smoothed = c(minmz, maxmz,maxfeatures, medianpeaks, medint)
-                QC_numbers= cbind(QC_numbers, smoothed)
-                vectorofactions = append(vectorofactions, "smoothed")
+            maxfeatures =nrow(msidata)
+            pixelcount = ncol(msidata)
+            minmz = round(min(mz(msidata)), digits=2)
+            maxmz = round(max(mz(msidata)), digits=2)
+            smoothed = c(minmz, maxmz,maxfeatures, pixelcount)
+            QC_numbers= cbind(QC_numbers, smoothed)
+            vectorofactions = append(vectorofactions, "smoothed")
+            plot(msidata, pixel = 1:pixelcount, main="Average spectrum after smoothing")
 
     ############################### Peak picking ###########################
 
@@ -161,14 +163,14 @@
 
             ############################### QC ###########################
 
-                maxfeatures = length(features(msidata))
-                medianpeaks = median(colSums(spectra(msidata)[]>0, na.rm=TRUE))
-                medint = round(median(spectra(msidata)[], na.rm=TRUE), digits=2)
-                minmz = round(min(mz(msidata)), digits=2)
-                maxmz = round(max(mz(msidata)), digits=2)
-                picked = c(minmz, maxmz,maxfeatures, medianpeaks, medint)
-                QC_numbers= cbind(QC_numbers, picked)
-                vectorofactions = append(vectorofactions, "picked")
+            maxfeatures =nrow(msidata)
+            pixelcount = ncol(msidata)
+            minmz = round(min(mz(msidata)), digits=2)
+            maxmz = round(max(mz(msidata)), digits=2)
+            picked = c(minmz, maxmz,maxfeatures, pixelcount)
+            QC_numbers= cbind(QC_numbers, picked)
+            vectorofactions = append(vectorofactions, "picked")
+            plot(msidata, pixel = 1:pixelcount, main="Average spectrum after peak picking")
 
     ############################### Peak alignment ###########################
 
@@ -208,14 +210,14 @@
 
             ############################### QC ###########################
 
-                maxfeatures = length(features(msidata))
-                medianpeaks = median(colSums(spectra(msidata)[]>0, na.rm=TRUE))
-                medint = round(median(spectra(msidata)[], na.rm=TRUE), digits=2)
-                minmz = round(min(mz(msidata)), digits=2)
-                maxmz = round(max(mz(msidata)), digits=2)
-                aligned = c(minmz, maxmz,maxfeatures, medianpeaks, medint)
-                QC_numbers= cbind(QC_numbers, aligned)
-                vectorofactions = append(vectorofactions, "aligned")
+            maxfeatures =nrow(msidata)
+            pixelcount = ncol(msidata)
+            minmz = round(min(mz(msidata)), digits=2)
+            maxmz = round(max(mz(msidata)), digits=2)
+            aligned = c(minmz, maxmz,maxfeatures, pixelcount)
+            QC_numbers= cbind(QC_numbers, aligned)
+            vectorofactions = append(vectorofactions, "aligned")
+            plot(msidata, pixel = 1:pixelcount, main="Average spectrum after alignment")
 
     ############################### Peak filtering ###########################
 
@@ -226,14 +228,14 @@
 
             ############################### QC ###########################
 
-                maxfeatures = length(features(msidata))
-                medianpeaks = median(colSums(spectra(msidata)[]>0, na.rm=TRUE))
-                medint = round(median(spectra(msidata)[], na.rm=TRUE), digits=2)
-                minmz = round(min(mz(msidata)), digits=2)
-                maxmz = round(max(mz(msidata)), digits=2)
-                filtered = c(minmz, maxmz,maxfeatures, medianpeaks, medint)
-                QC_numbers= cbind(QC_numbers, filtered)
-                vectorofactions = append(vectorofactions, "filtered")
+            maxfeatures =nrow(msidata)
+            pixelcount = ncol(msidata)
+            minmz = round(min(mz(msidata)), digits=2)
+            maxmz = round(max(mz(msidata)), digits=2)
+            filtered = c(minmz, maxmz,maxfeatures, pixelcount)
+            QC_numbers= cbind(QC_numbers, filtered)
+            vectorofactions = append(vectorofactions, "filtered")
+            plot(msidata, pixel = 1:pixelcount, main="Average spectrum after filtering")
 
     ############################### Data reduction ###########################
 
@@ -247,8 +249,11 @@
 
                 ## optional: replace NA with 0
                 #if $method.methods_conditional.methods_for_reduction.replace_NA_bin:
+                    ## binning seems to create normal R matrix but to be sure:
+                    iData(msidata) <- iData(msidata)[]
+                    ## count and replace NAs
                     print(paste0("Number of NA that were set to zero after binning:",sum(is.na(spectra(msidata)[]))))
-                    spectra(msidata)[][is.na(spectra(msidata)[])] = 0
+                    spectra(msidata)[is.na(spectra(msidata))] = 0 
                 #end if
 
             #elif str( $method.methods_conditional.methods_for_reduction.reduction_method) == 'resample':
@@ -275,24 +280,27 @@
             #end if
             ############################### QC ###########################
 
-                maxfeatures = length(features(msidata))
-                medianpeaks = median(colSums(spectra(msidata)[]>0, na.rm=TRUE))
-                medint = round(median(spectra(msidata)[], na.rm=TRUE), digits=2)
-                minmz = round(min(mz(msidata)), digits=2)
-                maxmz = round(max(mz(msidata)), digits=2)
-                reduced = c(minmz, maxmz,maxfeatures, medianpeaks, medint)
-                QC_numbers= cbind(QC_numbers, reduced)
-                vectorofactions = append(vectorofactions, "reduced")
+            maxfeatures =nrow(msidata)
+            pixelcount = ncol(msidata)
+            minmz = round(min(mz(msidata)), digits=2)
+            maxmz = round(max(mz(msidata)), digits=2)
+            reduced = c(minmz, maxmz,maxfeatures, pixelcount)
+            QC_numbers= cbind(QC_numbers, reduced)
+            vectorofactions = append(vectorofactions, "reduced")
+            plot(msidata, pixel = 1:pixelcount, main="Average spectrum after data reduction")
 
         ############################### Transformation ###########################
 
         #elif str( $method.methods_conditional.preprocessing_method) == 'Transformation':
             print('Transformation')
 
+            ## convert data into R matrix what brings it automatically into memory and can take some take but next steps need R matrix
+            iData(msidata) <- iData(msidata)[]
+
             #if str( $method.methods_conditional.transf_conditional.trans_type) == 'log2':
                 print('log2 transformation')
 
-                ## replace 0 with NA
+                ## replace 0 with NA to prevent Inf
                 spectra_df = spectra(msidata)[]
                 spectra_df[spectra_df ==0] = NA
                 print(paste0("Number of 0 which were converted into NA:",sum(is.na(spectra_df))))
@@ -313,14 +321,14 @@
 
             ############################### QC ###########################
 
-                maxfeatures = length(features(msidata))
-                medianpeaks = median(colSums(spectra(msidata)[]>0, na.rm=TRUE))
-                medint = round(median(spectra(msidata)[], na.rm=TRUE), digits=2)
-                minmz = round(min(mz(msidata)), digits=2)
-                maxmz = round(max(mz(msidata)), digits=2)
-                transformed = c(minmz, maxmz,maxfeatures, medianpeaks, medint)
-                QC_numbers= cbind(QC_numbers, transformed)
-                vectorofactions = append(vectorofactions, "transformed")
+            maxfeatures =nrow(msidata)
+            pixelcount = ncol(msidata)
+            minmz = round(min(mz(msidata)), digits=2)
+            maxmz = round(max(mz(msidata)), digits=2)
+            transformed = c(minmz, maxmz,maxfeatures, pixelcount)
+            QC_numbers= cbind(QC_numbers, transformed)
+            vectorofactions = append(vectorofactions, "transformed")
+            plot(msidata, pixel = 1:pixelcount, main="Average spectrum after transformation")
 
             #end if
     #end for
@@ -328,24 +336,19 @@
     ############# Outputs: RData, imzml and QC report #############
     ################################################################################
 
-    print(paste0("Number of NA in output file: ",sum(is.na(spectra(msidata)[]))))
-
-    ## save as (.RData)
-    save(msidata, file="$msidata_preprocessed")
+    ## save msidata as imzML file, will only work if there is at least 1 m/z left
 
-    ## save msidata as imzML file, will only work if there is at least 1 m/z left
-    #if $imzml_output:
+    #if str($imzml_output) == "imzml_format":
         if (nrow(msidata) > 0){
-print("write outputfile")
             writeImzML(msidata, "out")}
+    #elif str($imzml_output) == "rdata_format":
+        ## save as (.RData)
+        iData(msidata) = iData(msidata)[]
+        save(msidata, file="$outfile_rdata")
     #end if
 
-    ## save QC report
-
-    pdf("Preprocessing.pdf", fonts = "Times", pointsize = 12)
     plot(0,type='n',axes=FALSE,ann=FALSE)
-    title(main=paste("Quality control during preprocessing \n", "Filename:", "$infile.display_name"))
-    rownames(QC_numbers) = c("min m/z", "max mz", "# features", "median\n# peaks", "median\nintensity")
+    rownames(QC_numbers) = c("min m/z", "max mz", "# features", "# spectra")
     grid.table(t(QC_numbers))
 
     dev.off()
@@ -361,7 +364,7 @@
         <repeat name="methods" title="Preprocessing" min="1" max="50">
             <conditional name="methods_conditional">
                 <param name="preprocessing_method" type="select" label="Preprocessing methods">
-                    <option value="Normalization" selected="True">Normalization</option>
+                    <option value="Normalization" selected="True">Intensity Normalization (TIC)</option>
                     <option value="Baseline_reduction">Baseline Reduction</option>
                     <option value="Smoothing">Peak smoothing</option>
                     <option value="Peak_picking">Peak picking</option>
@@ -528,14 +531,20 @@
                 </when>
             </conditional>
         </repeat>
-        <param name="imzml_output" type="boolean" label="Output of imzML file" truevalue="TRUE" falsevalue="FALSE"/>
+        <param name="imzml_output" type="select" display = "radio" optional = "False"
+               label="Output format" help= "Choose the output format">
+                <option value="imzml_format" selected="True">imzML</option>
+                <option value="rdata_format">RData</option>
+        </param>
     </inputs>
     <outputs>
-        <data format="rdata" name="msidata_preprocessed" label="${tool.name} on ${on_string}"/>
+        <data format="imzml" name="outfile_imzml" label="${tool.name} on ${on_string}: imzML">
+            <filter>imzml_output=='imzml_format'</filter>
+        </data>
+        <data format="rdata" name="outfile_rdata" label="${tool.name} on ${on_string}: RData">
+            <filter>imzml_output == 'rdata_format'</filter>
+        </data>
         <data format="pdf" name="QC_overview" from_work_dir="Preprocessing.pdf" label = "${tool.name} on ${on_string}: QC"/>
-        <data format="imzml" name="outfile_imzml" label="${tool.name} on ${on_string}: imzML">
-            <filter>imzml_output</filter>
-       </data>
     </outputs>
     <tests>
         <test>
@@ -591,8 +600,12 @@
                         </conditional>
                 </conditional>
             </repeat>
-            <output name="msidata_preprocessed" file="preprocessing_results1.RData" compare="sim_size"/>
+            <param name="imzml_output" value="imzml_format"/>
             <output name="QC_overview" file="preprocessing_results1.pdf" compare="sim_size"/>
+            <output name="outfile_imzml" ftype="imzml" file="preprocessing_results1.imzml.txt" compare="sim_size">
+                <extra_files type="file" file="preprocessing_results1.imzml" name="imzml" lines_diff="4"/>
+                <extra_files type="file" file="preprocessing_results1.ibd" name="ibd" compare="sim_size"/>
+            </output>
         </test>
         <test>
             <param name="infile" value="3_files_combined.RData" ftype="rdata"/>
@@ -615,8 +628,12 @@
                     </conditional>
                 </conditional>
             </repeat>
-            <output name="msidata_preprocessed" file="preprocessing_results2.RData" compare="sim_size"/>
+            <param name="imzml_output" value="imzml_format"/>
             <output name="QC_overview" file="preprocessing_results2.pdf" compare="sim_size"/>
+            <output name="outfile_imzml" ftype="imzml" file="preprocessing_results2.imzml.txt" compare="sim_size">
+                <extra_files type="file" file="preprocessing_results2.imzml" name="imzml" lines_diff="4"/>
+                <extra_files type="file" file="preprocessing_results2.ibd" name="ibd" compare="sim_size"/>
+            </output>
         </test>
         <test>
             <expand macro="infile_analyze75"/>
@@ -645,8 +662,12 @@
                     </conditional>
                 </conditional>
             </repeat>
-            <output name="msidata_preprocessed" file="preprocessing_results3.RData" compare="sim_size"/>
+            <param name="imzml_output" value="imzml_format"/>
             <output name="QC_overview" file="preprocessing_results3.pdf" compare="sim_size"/>
+            <output name="outfile_imzml" ftype="imzml" file="preprocessing_results3.imzml.txt" compare="sim_size">
+                <extra_files type="file" file="preprocessing_results3.imzml" name="imzml" lines_diff="4"/>
+                <extra_files type="file" file="preprocessing_results3.ibd" name="ibd" compare="sim_size"/>
+            </output>
         </test>
         <test>
             <expand macro="infile_analyze75"/>
@@ -661,8 +682,12 @@
                     <param name="bin_width" value="0.1"/>
                 </conditional>
             </repeat>
-            <output name="msidata_preprocessed" file="preprocessing_results4.RData" compare="sim_size"/>
+            <param name="imzml_output" value="imzml_format"/>
             <output name="QC_overview" file="preprocessing_results4.pdf" compare="sim_size"/>
+            <output name="outfile_imzml" ftype="imzml" file="preprocessing_results4.imzml.txt" compare="sim_size">
+                <extra_files type="file" file="preprocessing_results4.imzml" name="imzml" lines_diff="4"/>
+                <extra_files type="file" file="preprocessing_results4.ibd" name="ibd" compare="sim_size"/>
+            </output>
         </test>
         <test>
             <expand macro="infile_imzml"/>
@@ -675,7 +700,8 @@
                         </conditional>
                 </conditional>
             </repeat>
-             <output name="msidata_preprocessed" file="preprocessing_results5.RData" compare="sim_size"/>
+            <param name="imzml_output" value="rdata_format"/>
+            <output name="outfile_rdata" file="preprocessing_results5.RData" compare="sim_size"/>
             <output name="QC_overview" file="preprocessing_results5.pdf" compare="sim_size"/>
         </test>
     </tests>
@@ -710,11 +736,11 @@
 
 **Output**
 
-- MSI data as .RData output (can be read with the Cardinal package in R)
-- optional: MSI data as imzML file
-- pdf with key values after each processing step
+- MSI data as imzML file or .RData (can be read with the Cardinal package in R)
+- pdf with key values and average mass spectra after each processing step
 
         ]]>
     </help>
     <expand macro="citations"/>
 </tool>
+
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/112_auto_combined.RData
Binary file test-data/112_auto_combined.RData has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/112_auto_combined.ibd
Binary file test-data/112_auto_combined.ibd has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/112_auto_combined.imzml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/112_auto_combined.imzml	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,475 @@
+<?xml version="1.0"?>
+<mzML version="1.1" xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0_idx.xsd">
+	<cvList count="3">
+		<cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="1.3.1" URI="http://psidev.info/ms/mzML/psi-ms.obo" />
+		<cv id="UO" fullName="Unit Ontology" version="1.15" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo" />
+		<cv id="IMS" fullName="Imaging MS Ontology" version="0.9.1" URI="http://www.maldi-msi.org/download/imzml/imagingMS.obo" />
+	</cvList>
+	<fileDescription>
+		<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="{00A83E55-A8F8-41D4-BBAC-345FA77AAB7E}" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="9B17E43E3D3B35BE3CD0AE65F40E0C6B27C2752F" />
+			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
+		</fileContent>
+	</fileDescription>
+	<referenceableParamGroupList count="4">
+		<referenceableParamGroup id="spectrum1">
+			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
+			<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="0" />
+			<cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="scan1">
+			<cvParam cvRef="MS" accession="MS:1000093" name="increasing m/z scan" value="" />
+			<cvParam cvRef="MS" accession="MS:1000095" name="linear" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="mzArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" value="" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="intensityArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" value="" unitCvRef="MS" unitAccession="MS:1000131" unitName="number of counts" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+	</referenceableParamGroupList>
+	<sampleList count="1">
+		<sample id="sample1" name="Sample1">
+			<cvParam cvRef="MS" accession="MS:1000001" name="sample number" value="1" />
+		</sample>
+	</sampleList>
+	<softwareList count="1">
+		<software id="Cardinal" version="1.12.1">
+			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
+		</software>
+	</softwareList>
+	<scanSettingsList count="1">
+		<scanSettings id="scansettings1">
+			<cvParam cvRef="IMS" accession="IMS:1000042" name="max count of pixel x" value="15" />
+			<cvParam cvRef="IMS" accession="IMS:1000043" name="max count of pixel y" value="3" />
+		</scanSettings>
+	</scanSettingsList>
+	<instrumentConfigurationList count="1">
+		<instrumentConfiguration id="IC1" />
+	</instrumentConfigurationList>
+	<dataProcessingList count="1">
+		<dataProcessing id="CardinalWriteImzML">
+			<processingMethod order="1" softwareRef="Cardinal">
+				<cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" value="" />
+			</processingMethod>
+		</dataProcessing>
+	</dataProcessingList>
+	<run defaultInstrumentConfigurationRef="IC1" id="Experiment01" sampleRef="sample1">
+		<spectrumList count="15" defaultDataProcessingRef="CardinalWriteImzML">
+			<spectrum id="Spectrum=1" defaultArrayLength="0" index="1">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="33612" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=2" defaultArrayLength="0" index="2">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="67208" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=3" defaultArrayLength="0" index="3">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="100804" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=4" defaultArrayLength="0" index="4">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="134400" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=5" defaultArrayLength="0" index="5">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="167996" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=6" defaultArrayLength="0" index="6">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="201592" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=7" defaultArrayLength="0" index="7">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="235188" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=8" defaultArrayLength="0" index="8">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="268784" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=9" defaultArrayLength="0" index="9">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="302380" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=10" defaultArrayLength="0" index="10">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="335976" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=11" defaultArrayLength="0" index="11">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="369572" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=12" defaultArrayLength="0" index="12">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="403168" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=13" defaultArrayLength="0" index="13">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="436764" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=14" defaultArrayLength="0" index="14">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="470360" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=15" defaultArrayLength="0" index="15">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="503956" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+		</spectrumList>
+	</run>
+</mzML>
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/112_auto_combined.imzml.txt
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/112_auto_combined.imzml.txt	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,4 @@
+imzML file:
+total 556
+-rw-r--r-- 1 meli meli 537552 Feb 12 12:25 ibd
+-rw-r--r-- 1 meli meli  25466 Feb 12 12:25 imzml
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/112_auto_combined_QC.pdf
Binary file test-data/112_auto_combined_QC.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/123_annotation.ibd
Binary file test-data/123_annotation.ibd has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/123_annotation.imzml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/123_annotation.imzml	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,394 @@
+<?xml version="1.0"?>
+<mzML version="1.1" xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0_idx.xsd">
+	<cvList count="3">
+		<cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="1.3.1" URI="http://psidev.info/ms/mzML/psi-ms.obo" />
+		<cv id="UO" fullName="Unit Ontology" version="1.15" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo" />
+		<cv id="IMS" fullName="Imaging MS Ontology" version="0.9.1" URI="http://www.maldi-msi.org/download/imzml/imagingMS.obo" />
+	</cvList>
+	<fileDescription>
+		<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="{6CA61EE8-F100-401D-ABEA-0F34970DF802}" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="DA249749B3777448F38B3FF06498B6144E1526EF" />
+			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
+		</fileContent>
+	</fileDescription>
+	<referenceableParamGroupList count="4">
+		<referenceableParamGroup id="spectrum1">
+			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
+			<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="0" />
+			<cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="scan1">
+			<cvParam cvRef="MS" accession="MS:1000093" name="increasing m/z scan" value="" />
+			<cvParam cvRef="MS" accession="MS:1000095" name="linear" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="mzArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" value="" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="intensityArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" value="" unitCvRef="MS" unitAccession="MS:1000131" unitName="number of counts" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+	</referenceableParamGroupList>
+	<sampleList count="1">
+		<sample id="sample1" name="Sample1">
+			<cvParam cvRef="MS" accession="MS:1000001" name="sample number" value="1" />
+		</sample>
+	</sampleList>
+	<softwareList count="1">
+		<software id="Cardinal" version="1.12.1">
+			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
+		</software>
+	</softwareList>
+	<scanSettingsList count="1">
+		<scanSettings id="scansettings1">
+			<cvParam cvRef="IMS" accession="IMS:1000042" name="max count of pixel x" value="9" />
+			<cvParam cvRef="IMS" accession="IMS:1000043" name="max count of pixel y" value="3" />
+		</scanSettings>
+	</scanSettingsList>
+	<instrumentConfigurationList count="1">
+		<instrumentConfiguration id="IC1" />
+	</instrumentConfigurationList>
+	<dataProcessingList count="1">
+		<dataProcessing id="CardinalWriteImzML">
+			<processingMethod order="1" softwareRef="Cardinal">
+				<cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" value="" />
+			</processingMethod>
+		</dataProcessing>
+	</dataProcessingList>
+	<run defaultInstrumentConfigurationRef="IC1" id="Experiment01" sampleRef="sample1">
+		<spectrumList count="12" defaultDataProcessingRef="CardinalWriteImzML">
+			<spectrum id="Spectrum=1" defaultArrayLength="0" index="1">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="33612" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=2" defaultArrayLength="0" index="2">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="67208" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=3" defaultArrayLength="0" index="3">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="100804" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=4" defaultArrayLength="0" index="4">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="134400" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=5" defaultArrayLength="0" index="5">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="167996" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=6" defaultArrayLength="0" index="6">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="201592" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=7" defaultArrayLength="0" index="7">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="235188" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=8" defaultArrayLength="0" index="8">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="268784" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=9" defaultArrayLength="0" index="9">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="302380" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=10" defaultArrayLength="0" index="10">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="335976" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=11" defaultArrayLength="0" index="11">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="369572" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=12" defaultArrayLength="0" index="12">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="403168" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+		</spectrumList>
+	</run>
+</mzML>
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/123_auto_combined.imzml.txt
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/123_auto_combined.imzml.txt	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,4 @@
+imzML file:
+total 556
+-rw-r--r-- 1 meli meli 537552 Feb 12 12:25 ibd
+-rw-r--r-- 1 meli meli  25466 Feb 12 12:25 imzml
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/123_combined.RData
Binary file test-data/123_combined.RData has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/123_combined_QC.pdf
Binary file test-data/123_combined_QC.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/123_combined_auto.ibd
Binary file test-data/123_combined_auto.ibd has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/123_combined_auto.imzml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/123_combined_auto.imzml	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,394 @@
+<?xml version="1.0"?>
+<mzML version="1.1" xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0_idx.xsd">
+	<cvList count="3">
+		<cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="1.3.1" URI="http://psidev.info/ms/mzML/psi-ms.obo" />
+		<cv id="UO" fullName="Unit Ontology" version="1.15" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo" />
+		<cv id="IMS" fullName="Imaging MS Ontology" version="0.9.1" URI="http://www.maldi-msi.org/download/imzml/imagingMS.obo" />
+	</cvList>
+	<fileDescription>
+		<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="{7DC9B0BB-277B-4A92-8780-2879E0E6A8F2}" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="6768CFB740661C3F0C560438B85A906EA05933D5" />
+			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
+		</fileContent>
+	</fileDescription>
+	<referenceableParamGroupList count="4">
+		<referenceableParamGroup id="spectrum1">
+			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
+			<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="0" />
+			<cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="scan1">
+			<cvParam cvRef="MS" accession="MS:1000093" name="increasing m/z scan" value="" />
+			<cvParam cvRef="MS" accession="MS:1000095" name="linear" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="mzArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" value="" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="intensityArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" value="" unitCvRef="MS" unitAccession="MS:1000131" unitName="number of counts" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+	</referenceableParamGroupList>
+	<sampleList count="1">
+		<sample id="sample1" name="Sample1">
+			<cvParam cvRef="MS" accession="MS:1000001" name="sample number" value="1" />
+		</sample>
+	</sampleList>
+	<softwareList count="1">
+		<software id="Cardinal" version="1.12.1">
+			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
+		</software>
+	</softwareList>
+	<scanSettingsList count="1">
+		<scanSettings id="scansettings1">
+			<cvParam cvRef="IMS" accession="IMS:1000042" name="max count of pixel x" value="8" />
+			<cvParam cvRef="IMS" accession="IMS:1000043" name="max count of pixel y" value="11" />
+		</scanSettings>
+	</scanSettingsList>
+	<instrumentConfigurationList count="1">
+		<instrumentConfiguration id="IC1" />
+	</instrumentConfigurationList>
+	<dataProcessingList count="1">
+		<dataProcessing id="CardinalWriteImzML">
+			<processingMethod order="1" softwareRef="Cardinal">
+				<cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" value="" />
+			</processingMethod>
+		</dataProcessing>
+	</dataProcessingList>
+	<run defaultInstrumentConfigurationRef="IC1" id="Experiment01" sampleRef="sample1">
+		<spectrumList count="12" defaultDataProcessingRef="CardinalWriteImzML">
+			<spectrum id="Spectrum=1" defaultArrayLength="0" index="1">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="33612" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=2" defaultArrayLength="0" index="2">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="67208" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=3" defaultArrayLength="0" index="3">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="100804" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=4" defaultArrayLength="0" index="4">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="134400" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=5" defaultArrayLength="0" index="5">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="167996" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=6" defaultArrayLength="0" index="6">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="201592" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=7" defaultArrayLength="0" index="7">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="235188" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=8" defaultArrayLength="0" index="8">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="268784" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=9" defaultArrayLength="0" index="9">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="302380" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=10" defaultArrayLength="0" index="10">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="335976" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=11" defaultArrayLength="0" index="11">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="369572" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=12" defaultArrayLength="0" index="12">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="403168" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="8399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="33596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+		</spectrumList>
+	</run>
+</mzML>
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/123_combined_auto.imzml.txt
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/123_combined_auto.imzml.txt	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,4 @@
+imzML file:
+total 452
+-rw-r--r-- 1 meli meli 436764 Feb 12 00:51 ibd
+-rw-r--r-- 1 meli meli  21166 Feb 12 00:51 imzml
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/123_combined_auto.pdf
Binary file test-data/123_combined_auto.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/123_combined_auto.tabular
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/123_combined_auto.tabular	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,13 @@
+x	y	sample_name
+1	1	msidata_1.RData
+1	2	msidata_1.RData
+1	3	msidata_1.RData
+7	1	msidata_2.RData
+8	1	msidata_2.RData
+7	2	msidata_2.RData
+8	2	msidata_2.RData
+7	3	msidata_2.RData
+8	3	msidata_2.RData
+1	9	msidata_3.RData
+1	10	msidata_3.RData
+1	11	msidata_3.RData
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/12_combined.RData
Binary file test-data/12_combined.RData has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/12_combined_QC.pdf
Binary file test-data/12_combined_QC.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/2123_auto_combined.RData
Binary file test-data/2123_auto_combined.RData has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/2123_auto_combined_QC.pdf
Binary file test-data/2123_auto_combined_QC.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/Plot_empty_spectra.pdf
Binary file test-data/Plot_empty_spectra.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/QC_analyze75.pdf
Binary file test-data/QC_analyze75.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/QC_empty_spectra.pdf
Binary file test-data/QC_empty_spectra.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/QC_imzml.pdf
Binary file test-data/QC_imzml.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/QC_rdata.pdf
Binary file test-data/QC_rdata.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/analyze75_filtered2.pdf
Binary file test-data/analyze75_filtered2.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/analyze_filtered.RData
Binary file test-data/analyze_filtered.RData has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/analyze_filtered.pdf
Binary file test-data/analyze_filtered.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/analyze_filteredoutside.RData
Binary file test-data/analyze_filteredoutside.RData has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/analyze_originaloutput.RData
Binary file test-data/analyze_originaloutput.RData has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/analyze_originaloutput2.RData
Binary file test-data/analyze_originaloutput2.RData has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/centroids_rdata.pdf
Binary file test-data/centroids_rdata.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/cluster_skm.RData
Binary file test-data/cluster_skm.RData has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/features_test2.tabular
--- a/test-data/features_test2.tabular	Thu Oct 25 07:29:29 2018 -0400
+++ b/test-data/features_test2.tabular	Fri Feb 15 10:22:14 2019 -0500
@@ -1,101 +1,101 @@
 mz	ncomp	column	coefficients	loadings	weights
-938.823120117188	2	A	0.00557062672565914	0.0521481794011343	0.0618954239030616
-938.859741210938	2	A	0.00542130109915229	0.0573197814782043	0.0556644462038001
-952.817016601562	2	A	0.00540658997062797	0.0541785607809472	0.0556957101293819
-980.9658203125	2	A	0.00530572666388636	0.0640830071706491	0.0596133867741965
-948.876525878906	2	A	0.00513396526933383	0.0580901569940297	0.0501389238916535
-926.022705078125	2	A	0.00495042111443777	0.0562851962915777	0.0443394574239625
-964.835876464844	2	A	0.00488062440395858	0.0565204963990886	0.0549598184884737
-982.013427734375	2	A	0.00485621047514792	0.048802383602383	0.0509744856714613
-995.19384765625	2	A	0.00481790774594767	0.0605795860610914	0.0530033855827968
-980.591796875	2	A	0.00471855619365328	0.0571816843146788	0.0534415807414751
-907.976257324219	2	A	0.00469109890013257	0.0610286466128535	0.0524345088122848
-907.0048828125	2	A	0.0046524995163741	0.0496389045323984	0.0487703720171644
-950.238220214844	2	C	0.00463861915222127	-0.0340558630529817	-0.0306112282051999
-995.985229492188	2	A	0.00462557611263778	0.0467967955160554	0.0558164362558804
-921.521667480469	2	A	0.00462412758928141	0.0492116848139342	0.0499849768568264
-915.04345703125	2	A	0.00454006262432388	0.0462339924711474	0.0425994231878204
-929.514953613281	2	A	0.00453623375772606	0.0563841702252104	0.045238258655595
-958.31787109375	2	A	0.00450679164876951	0.0459566089567639	0.0423653141505111
-962.870727539062	2	C	0.00448138616027361	-0.0581767564414316	-0.0599267135196269
-942.412719726562	2	A	0.00446754249696574	0.0526251413421558	0.0499585152758468
-922.065551757812	2	A	0.00446641275611493	0.0495906378625035	0.049953814799021
-918.261596679688	2	C	0.00445234724107087	-0.0158931585724287	-0.014157529428659
-973.64794921875	2	A	0.00445110339749622	0.0395696753622873	0.0372883597985613
-991.993957519531	2	A	0.00443336829341509	0.0440255653751743	0.0502927465261473
-976.332946777344	2	A	0.00437993281099959	0.0492604074600163	0.0448822073186939
-979.582275390625	2	C	0.00437918390295013	-0.0344798097888197	-0.03253979930277
-913.41845703125	2	C	0.00437503486499096	-0.00387925008074657	-0.00438981731141592
-948.619018554688	2	A	0.00426105794044819	0.0371821841057357	0.0429237139078889
-901.330810546875	2	A	0.00425328221665412	0.0552699147993945	0.0482509891289382
-960.278381347656	2	C	0.00423132265179973	-0.0433340796542259	-0.0409361343266309
-992.294921875	2	C	0.00418576359850056	-0.0391910598190591	-0.0342798229241432
-994.967834472656	2	A	0.00417817188823829	0.0383119007479891	0.0476486709797929
-948.471862792969	2	A	0.00417161016294321	0.0380099525316105	0.0408760564074696
-904.237426757812	2	A	0.00417080429266561	0.0475165460962433	0.0430960180049384
-942.852722167969	2	B	0.0041438458930486	-0.0468558588772594	-0.049716939342293
-918.442565917969	2	A	0.00413331124379944	0.0423300908408027	0.0458013372312651
-943.109436035156	2	B	0.00412811549109012	-0.0413767608692901	-0.0472745376109769
-936.5556640625	2	A	0.00411371014807382	0.0407060654246003	0.0414790745602655
-945.054321289062	2	A	0.00408474594381495	0.0481061599030778	0.0422885605529943
-992.595886230469	2	A	0.00408223122742656	0.0369204499600823	0.0410564204257673
-913.310180664062	2	A	0.00407879803557168	0.0498424674382356	0.040014655663535
-910.965698242188	2	C	0.00405962992021169	-0.0382641079076008	-0.0379558138613928
-950.606384277344	2	C	0.00405907592689352	-0.0503005800552258	-0.0564684538983107
-974.020629882812	2	A	0.00404970841392063	0.0453076176593101	0.0358031960147686
-903.770629882812	2	C	0.00403337646658259	-0.0308928430941287	-0.035800455446528
-993.197998046875	2	C	0.00402476056402085	-0.022740013818147	-0.0229211765138961
-955.140930175781	2	A	0.00400392811033344	0.0545303511096986	0.0430366824723547
-923.734497070312	2	A	0.00396875769656089	0.0489283101050371	0.0446083164881897
-943.292846679688	2	C	0.00396229091310485	-0.00589037926949604	-0.0081255927937416
-927.768005371094	2	A	0.00396212785702182	0.0446744368922679	0.0419935555431609
-965.540893554688	2	C	0.00395776036645286	-0.0622321071450148	-0.0629368131896196
-907.508483886719	2	A	0.00394876742672506	0.0338904158180818	0.0315098966370126
-960.019287109375	2	A	0.0039403473862032	0.050776397569013	0.03873623640836
-925.041748046875	2	C	0.0039362983069634	0.00547894918105684	0.00648384039698146
-922.863586425781	2	A	0.00393043741778826	0.0404768313565869	0.0320371152599393
-918.985595703125	2	C	0.00392990559936248	-0.0241976051228088	-0.0173907002587976
-938.054809570312	2	A	0.00392283092987214	0.0433932714795145	0.0415656785679352
-952.300964355469	2	A	0.00391807330597071	0.0539847824089577	0.0526900756993094
-938.896301269531	2	A	0.00390920544867313	0.0432075299467666	0.040884460919137
-918.62353515625	2	A	0.00390598520310851	0.0405436877403175	0.0394150273697351
-940.653686523438	2	A	0.00388205579523716	0.0325670207445315	0.0376845331490984
-918.587341308594	2	A	0.00386025843595639	0.0420256786308284	0.0473925689610602
-944.063293457031	2	C	0.00384447645727029	-0.0108918102769628	-0.00500447372654549
-980.479553222656	2	C	0.00383412917234354	-0.0262635632207469	-0.0305873497852977
-905.854248046875	2	C	0.00382809625193645	-0.0509229481136295	-0.0545129795504416
-942.082763671875	2	A	0.00381273797189762	0.0444743475872274	0.0435604050553623
-934.656066894531	2	C	0.00378297587449155	-0.0394312931297934	-0.0485932573378814
-906.89697265625	2	A	0.00374570932202412	0.0339271553171168	0.0282809191934174
-905.890197753906	2	C	0.00373151556865197	-0.024218298123225	-0.0186657492773445
-948.655822753906	2	C	0.00372441631900937	-0.017476081747813	-0.0110316891494553
-959.908325195312	2	A	0.00371442848581406	0.0342932290876843	0.0310906799107696
-946.192810058594	2	B	0.00369361746355479	-0.038238592789904	-0.0417491451554952
-933.524536132812	2	A	0.00368140176962546	0.0376205271222568	0.0348149137052689
-999.531311035156	2	A	0.0036708372022316	0.0419178472824249	0.0360426545514402
-905.602661132812	2	A	0.00366188804899887	0.0371789230194049	0.0403042300562272
-904.560729980469	2	A	0.00366151022492225	0.0483872255903629	0.0393416043647449
-967.02587890625	2	A	0.00364664009773375	0.0358270208382791	0.0367448112342897
-961.833374023438	2	A	0.00364124181915343	0.0500921543232852	0.0471568448381178
-945.71533203125	2	A	0.00362363829859195	0.038772747366622	0.038929243234765
-994.026245117188	2	B	0.00362302096270583	-0.0278102959641648	-0.035044986078868
-922.138061523438	2	A	0.0036165759251259	0.0396894571745094	0.0338599942728403
-921.920471191406	2	C	0.00361497501678999	-0.0109725715482311	-0.00817330765900041
-996.512939453125	2	C	0.00361344604654759	-0.0240208863758058	-0.0216798334099216
-925.586669921875	2	C	0.00360019116631399	-0.000201285421933851	-0.00370132703005591
-927.076965332031	2	A	0.00359739327950109	0.0402217752115896	0.0381187534803433
-946.266296386719	2	A	0.00359027149639919	0.0350158580852316	0.0345803953604497
-997.644348144531	2	C	0.00358755032912394	-0.0386413413940509	-0.0374227165960138
-986.959838867188	2	C	0.00356886986009821	-0.00770354721402719	-0.0073488017929185
-956.544067382812	2	B	0.00356755616082941	-0.0263554430477736	-0.0341563371597065
-981.826293945312	2	A	0.0035614851177778	0.0318618564397332	0.0359368988957353
-995.683715820312	2	A	0.0035606803581847	0.0326251406575274	0.0326734264590619
-949.575622558594	2	A	0.00354754516564472	0.0399068842159591	0.0381317579086198
-990.565063476562	2	C	0.00354075441437422	-0.00252469837204454	-0.00790021238532976
-970.222473144531	2	A	0.00353702890647679	0.033894961483528	0.0342653656238723
-926.277160644531	2	C	0.00352995388417487	-0.00403664201467942	-0.00483641570245392
-981.15283203125	2	A	0.00352226894457903	0.0343450789571067	0.0416777456263345
-927.222412109375	2	A	0.00350510856591621	0.0346202558912905	0.033535024774141
-946.450012207031	2	A	0.00349425060263787	0.0428865972028226	0.0325784624960938
-979.395385742188	2	C	0.00349405845239093	-0.00985834384583178	-0.00848238004662365
-902.083984375	2	A	0.00349155533954646	0.0283241643148307	0.0297190584575691
+938.823120117188	2	A	0.005571	0.052148	0.061895
+938.859741210938	2	A	0.005421	0.05732	0.055664
+952.817016601562	2	A	0.005407	0.054179	0.055696
+980.9658203125	2	A	0.005306	0.064083	0.059613
+948.876525878906	2	A	0.005134	0.05809	0.050139
+926.022705078125	2	A	0.00495	0.056285	0.044339
+964.835876464844	2	A	0.004881	0.05652	0.05496
+982.013427734375	2	A	0.004856	0.048802	0.050974
+995.19384765625	2	A	0.004818	0.06058	0.053003
+980.591796875	2	A	0.004719	0.057182	0.053442
+907.976257324219	2	A	0.004691	0.061029	0.052435
+907.0048828125	2	A	0.004652	0.049639	0.04877
+950.238220214844	2	C	0.004639	-0.034056	-0.030611
+995.985229492188	2	A	0.004626	0.046797	0.055816
+921.521667480469	2	A	0.004624	0.049212	0.049985
+915.04345703125	2	A	0.00454	0.046234	0.042599
+929.514953613281	2	A	0.004536	0.056384	0.045238
+958.31787109375	2	A	0.004507	0.045957	0.042365
+962.870727539062	2	C	0.004481	-0.058177	-0.059927
+942.412719726562	2	A	0.004468	0.052625	0.049959
+922.065551757812	2	A	0.004466	0.049591	0.049954
+918.261596679688	2	C	0.004452	-0.015893	-0.014158
+973.64794921875	2	A	0.004451	0.03957	0.037288
+991.993957519531	2	A	0.004433	0.044026	0.050293
+976.332946777344	2	A	0.00438	0.04926	0.044882
+979.582275390625	2	C	0.004379	-0.03448	-0.03254
+913.41845703125	2	C	0.004375	-0.003879	-0.00439
+948.619018554688	2	A	0.004261	0.037182	0.042924
+901.330810546875	2	A	0.004253	0.05527	0.048251
+960.278381347656	2	C	0.004231	-0.043334	-0.040936
+992.294921875	2	C	0.004186	-0.039191	-0.03428
+994.967834472656	2	A	0.004178	0.038312	0.047649
+948.471862792969	2	A	0.004172	0.03801	0.040876
+904.237426757812	2	A	0.004171	0.047517	0.043096
+942.852722167969	2	B	0.004144	-0.046856	-0.049717
+918.442565917969	2	A	0.004133	0.04233	0.045801
+943.109436035156	2	B	0.004128	-0.041377	-0.047275
+936.5556640625	2	A	0.004114	0.040706	0.041479
+945.054321289062	2	A	0.004085	0.048106	0.042289
+992.595886230469	2	A	0.004082	0.03692	0.041056
+913.310180664062	2	A	0.004079	0.049842	0.040015
+910.965698242188	2	C	0.00406	-0.038264	-0.037956
+950.606384277344	2	C	0.004059	-0.050301	-0.056468
+974.020629882812	2	A	0.00405	0.045308	0.035803
+903.770629882812	2	C	0.004033	-0.030893	-0.0358
+993.197998046875	2	C	0.004025	-0.02274	-0.022921
+955.140930175781	2	A	0.004004	0.05453	0.043037
+923.734497070312	2	A	0.003969	0.048928	0.044608
+943.292846679688	2	C	0.003962	-0.00589	-0.008126
+927.768005371094	2	A	0.003962	0.044674	0.041994
+965.540893554688	2	C	0.003958	-0.062232	-0.062937
+907.508483886719	2	A	0.003949	0.03389	0.03151
+960.019287109375	2	A	0.00394	0.050776	0.038736
+925.041748046875	2	C	0.003936	0.005479	0.006484
+922.863586425781	2	A	0.00393	0.040477	0.032037
+918.985595703125	2	C	0.00393	-0.024198	-0.017391
+938.054809570312	2	A	0.003923	0.043393	0.041566
+952.300964355469	2	A	0.003918	0.053985	0.05269
+938.896301269531	2	A	0.003909	0.043208	0.040884
+918.62353515625	2	A	0.003906	0.040544	0.039415
+940.653686523438	2	A	0.003882	0.032567	0.037685
+918.587341308594	2	A	0.00386	0.042026	0.047393
+944.063293457031	2	C	0.003844	-0.010892	-0.005004
+980.479553222656	2	C	0.003834	-0.026264	-0.030587
+905.854248046875	2	C	0.003828	-0.050923	-0.054513
+942.082763671875	2	A	0.003813	0.044474	0.04356
+934.656066894531	2	C	0.003783	-0.039431	-0.048593
+906.89697265625	2	A	0.003746	0.033927	0.028281
+905.890197753906	2	C	0.003732	-0.024218	-0.018666
+948.655822753906	2	C	0.003724	-0.017476	-0.011032
+959.908325195312	2	A	0.003714	0.034293	0.031091
+946.192810058594	2	B	0.003694	-0.038239	-0.041749
+933.524536132812	2	A	0.003681	0.037621	0.034815
+999.531311035156	2	A	0.003671	0.041918	0.036043
+905.602661132812	2	A	0.003662	0.037179	0.040304
+904.560729980469	2	A	0.003662	0.048387	0.039342
+967.02587890625	2	A	0.003647	0.035827	0.036745
+961.833374023438	2	A	0.003641	0.050092	0.047157
+945.71533203125	2	A	0.003624	0.038773	0.038929
+994.026245117188	2	B	0.003623	-0.02781	-0.035045
+922.138061523438	2	A	0.003617	0.039689	0.03386
+921.920471191406	2	C	0.003615	-0.010973	-0.008173
+996.512939453125	2	C	0.003613	-0.024021	-0.02168
+925.586669921875	2	C	0.0036	-0.000201	-0.003701
+927.076965332031	2	A	0.003597	0.040222	0.038119
+946.266296386719	2	A	0.00359	0.035016	0.03458
+997.644348144531	2	C	0.003588	-0.038641	-0.037423
+986.959838867188	2	C	0.003569	-0.007704	-0.007349
+956.544067382812	2	B	0.003568	-0.026355	-0.034156
+981.826293945312	2	A	0.003561	0.031862	0.035937
+995.683715820312	2	A	0.003561	0.032625	0.032673
+949.575622558594	2	A	0.003548	0.039907	0.038132
+990.565063476562	2	C	0.003541	-0.002525	-0.0079
+970.222473144531	2	A	0.003537	0.033895	0.034265
+926.277160644531	2	C	0.00353	-0.004037	-0.004836
+981.15283203125	2	A	0.003522	0.034345	0.041678
+927.222412109375	2	A	0.003505	0.03462	0.033535
+946.450012207031	2	A	0.003494	0.042887	0.032578
+979.395385742188	2	C	0.003494	-0.009858	-0.008482
+902.083984375	2	A	0.003492	0.028324	0.029719
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/features_test4.tabular
--- a/test-data/features_test4.tabular	Thu Oct 25 07:29:29 2018 -0400
+++ b/test-data/features_test4.tabular	Fri Feb 15 10:22:14 2019 -0500
@@ -1,101 +1,101 @@
 mz	ncomp	column	coefficients	loadings	weights
-912.877136230469	3	B	0.00402511569666969	-0.246308032464734	-0.0998747661753797
-928.8232421875	3	A	0.00355204006388532	0.273286934815558	0.288081987978036
-928.859680175781	3	B	0.00304099166534859	-0.180023925015396	-0.0975882865489913
-929.806274414062	3	A	0.00301867966492034	0.20461792386307	0.204104875190971
-928.786865234375	3	A	0.00294246516676733	0.279365597419633	0.24012019090174
-912.913208007812	3	B	0.00221421341476842	-0.25734495461644	-0.123924205177262
-906.357543945312	3	B	0.0017751956946221	0.0660711931225974	-0.167734534471784
-913.887756347656	3	B	0.00169164545723661	-0.0797847981582402	-0.0542158398194389
-907.400573730469	3	A	0.00168976824209188	-0.0553409573032757	-0.0310185392575794
-900.3271484375	3	A	0.0016850771109767	0.0635456830152988	0.0623351620915374
-928.896057128906	3	B	0.00168450000766379	-0.182486440635111	-0.0950023449824687
-922.355712890625	3	A	0.00167096941795371	0.0529977859368994	0.0679949938623556
-900.398864746094	3	A	0.00166100096018687	0.0406827592981194	-0.010027514312194
-960.315368652344	3	A	0.00164686513200881	0.0692239228029656	0.0559857485267436
-964.353698730469	3	A	0.0016007991522707	0.0487859885763137	0.049315043939497
-906.3935546875	3	A	0.00157421991835154	-0.184824638462265	-0.161519730620847
-964.316589355469	3	A	0.00143180642589214	0.0309764043652652	0.0453653991628429
-962.31494140625	3	A	0.00141328760599612	0.0642563963154312	0.0454439922528048
-929.879089355469	3	B	0.00137108902531006	-0.147152863346693	-0.0787919913569194
-900.434692382812	3	B	0.00131488882358473	-0.20214180256976	-0.173026933354479
-901.402526855469	3	A	0.00131071912036092	0.0193425453272541	0.00416556425120399
-922.391967773438	3	A	0.00128195781418033	0.0250080230991378	0.0401690309084914
-915.33251953125	3	A	0.00127720082168308	0.0472700250545067	0.0476142683041524
-938.310852050781	3	A	0.00126979651175339	0.0258332330864995	0.0395551945184375
-913.923889160156	3	B	0.00125913909333928	-0.116366449217641	-0.0823808975691949
-907.508483886719	3	A	0.00123463128203684	0.0286834379044553	0.0416260189187914
-974.356140136719	3	A	0.00122974867070485	0.0426004370460666	0.0327898050985416
-933.451599121094	3	A	0.00122075781571264	0.0189293266454833	0.0363946273679358
-910.352966308594	3	A	0.00121465945239948	0.0212318588989688	0.0191774558940735
-990.339538574219	3	A	0.00120033930835288	0.0471035220902788	0.0441020126132822
-984.41015625	3	A	0.00117709585424916	0.0256612782877473	0.0364785894847815
-922.319458007812	3	A	0.00116343926435404	0.0350575504771194	0.049003566656031
-945.825500488281	3	A	0.00116281366134625	0.0358386234196617	0.039941557361758
-914.429443359375	3	A	0.00114751581370748	0.0214325420152595	0.0322577162355903
-934.364013671875	3	A	0.00111966105461266	0.0261184955739278	0.0277902861913678
-945.788757324219	3	A	0.0011140971316516	0.0602657244502292	0.0678490003014779
-930.27978515625	3	A	0.00111107830564362	0.0548573050563774	0.0541864639681832
-987.41015625	3	A	0.00109109627880292	0.0259022291567729	0.0348827329301489
-917.320922851562	3	B	0.00108811988692458	-0.0380939775497376	-0.0859734761406655
-961.388977050781	3	A	0.00108270610537361	0.0208991144261707	0.0235951714502884
-949.244445800781	3	A	0.00108094226185502	0.0553461544724562	0.0473287208302763
-914.393310546875	3	A	0.00107937289161071	0.0186407876697643	0.0213451871968151
-923.37158203125	3	A	0.00107406087109902	0.0174157121297602	0.0300927241546599
-967.322998046875	3	A	0.00106160501633174	0.0413827618597132	0.0291509896006055
-961.314880371094	3	A	0.00105652394646208	0.0429555520663857	0.0345573512639803
-994.252197265625	3	A	0.00105259315733988	0.0465400676246555	0.0444177569572566
-945.348083496094	3	A	0.00104820825219221	0.00490478080758506	0.00553720261210505
-913.346313476562	3	A	0.00103460925930171	0.0189564108870971	0.026732642281156
-914.321105957031	3	A	0.00103017762730726	0.0282931942786005	0.0284256699648362
-929.442138671875	3	A	0.00102404971565295	0.0229046222354404	0.0276260524235887
-922.42822265625	3	A	0.0010201655110503	0.00439147989742666	0.022483171550914
-978.386474609375	3	A	0.00101071432463861	0.0477124446667881	0.0315232247977375
-939.335510253906	3	A	0.00100997005380696	0.0115288494115123	0.0213424433245233
-929.478515625	3	A	0.00100973338976312	0.0376043223441187	0.0393591980443549
-939.079284667969	3	A	0.00100844892647231	0.031219827705917	0.0442017366717789
-943.843139648438	3	A	0.000998522723296839	0.0267299053728509	0.036566368840497
-929.842712402344	3	A	0.000985861500832982	0.0831947546006432	0.10803783679681
-940.397277832031	3	A	0.000981083898431389	0.0151431322576335	0.0277538495060947
-990.302001953125	3	A	0.000975080019411607	0.0394636635241222	0.0357960840702764
-913.310180664062	3	A	0.000968769911918236	0.0107823038071007	0.0262423379384436
-912.3359375	3	A	0.000967109425146236	0.0334299345844847	0.0262269905676808
-934.327514648438	3	A	0.000965358942233967	0.0380560763121743	0.0247830327164836
-978.34912109375	3	A	0.000951696141507144	0.0246378024631849	0.0263610910562008
-964.427856445312	3	A	0.000949632779126584	0.0206276476766682	0.0323633524966416
-905.135498046875	3	A	0.000938890795440174	0.0358363374682948	0.0462758721204666
-902.9091796875	3	A	0.000928200839226985	0.0270476983876206	0.0331256977422899
-970.296875	3	A	0.000917937154598045	0.0412888009110875	0.0371046212107984
-900.291320800781	3	A	0.000915554291393151	0.036900837325731	0.0299428712446064
-936.372924804688	3	A	0.00091425261278822	0.0304697260564217	0.0172307486843934
-902.550354003906	3	A	0.000913173677427114	0.0206873082762993	0.0314356257688807
-969.329895019531	3	A	0.00090861890412644	0.0381404597757337	0.0290496620448507
-928.350158691406	3	B	0.000900790180107579	-0.0354285882483893	-0.0781235087794192
-906.465454101562	3	A	0.000894886810510601	0.0278152115913203	0.00415630972695765
-951.195617675781	3	A	0.00088960840060638	0.0213781455200748	0.0390510024922428
-929.296508789062	3	A	0.00088945452659998	0.0574166486840185	0.0407909727744226
-910.389038085938	3	A	0.000888660624855818	0.00883285913101179	0.024080334566073
-900.362976074219	3	A	0.000883637632569096	0.0601212422828572	0.020862039569661
-938.274291992188	3	A	0.000883070665782107	0.0420871600944523	0.0280462808036272
-978.423828125	3	A	0.000872970230052765	0.0296257238522422	0.0297815743118744
-911.326171875	3	A	0.00086789849916482	0.0394187876318227	0.0290756595311376
-931.700927734375	3	A	0.000861266010686886	0.0280254327018276	0.0337516683459626
-974.393371582031	3	A	0.00086077059179462	0.0419836959861716	0.0289479495170414
-948.251220703125	3	A	0.000851477547904384	0.0586205266644055	0.0458040438736673
-930.862670898438	3	B	0.000847409031672241	-0.0301586503036759	-0.0413625782185381
-916.923034667969	3	A	0.000845064368244676	0.0201331942543559	0.0318311721846992
-949.318054199219	3	A	0.000844949051475147	0.0315506908752857	0.0279475612749433
-985.459655761719	3	A	0.000842609316199747	0.0291683495191316	0.0295586583634342
-907.4365234375	3	A	0.000842558751196136	0.0249644273710741	0.0174278577017741
-925.18701171875	3	A	0.000838340515097191	0.0229497739599204	0.0228814357718886
-929.332885742188	3	B	0.000836809726794182	-0.0293672010070615	-0.0547646716148819
-937.506225585938	3	A	0.000833507239635534	0.0178457519825421	0.0278222013471842
-987.335083007812	3	A	0.000833440336912753	0.0308912024371622	0.0275278913639686
-987.372619628906	3	A	0.000826015704761948	0.0386304306725754	0.0226104858957154
-991.392211914062	3	A	0.000822495593430933	0.0301123283528462	0.0258405716069016
-986.359619140625	3	A	0.00081725052418651	0.0222459076819841	0.0214131889306635
-995.608337402344	3	A	0.000815403977582455	0.0244745957678714	0.0372521871817605
-901.438415527344	3	B	0.000811802591576616	-0.14481476191689	-0.105509238222151
-927.295166015625	3	A	0.000809570499146196	0.0324202661433909	0.0195781537578164
-957.467712402344	3	A	0.000805168267772138	0.0349607008493259	0.0294205742236357
-982.387756347656	3	A	0.000802321450704626	0.0296134673806074	0.0240390222467118
+912.877136230469	3	B	0.004025	-0.246308	-0.099875
+928.8232421875	3	A	0.003552	0.273287	0.288082
+928.859680175781	3	B	0.003041	-0.180024	-0.097588
+929.806274414062	3	A	0.003019	0.204618	0.204105
+928.786865234375	3	A	0.002942	0.279366	0.24012
+912.913208007812	3	B	0.002214	-0.257345	-0.123924
+906.357543945312	3	B	0.001775	0.066071	-0.167735
+913.887756347656	3	B	0.001692	-0.079785	-0.054216
+907.400573730469	3	A	0.00169	-0.055341	-0.031019
+900.3271484375	3	A	0.001685	0.063546	0.062335
+928.896057128906	3	B	0.001685	-0.182486	-0.095002
+922.355712890625	3	A	0.001671	0.052998	0.067995
+900.398864746094	3	A	0.001661	0.040683	-0.010028
+960.315368652344	3	A	0.001647	0.069224	0.055986
+964.353698730469	3	A	0.001601	0.048786	0.049315
+906.3935546875	3	A	0.001574	-0.184825	-0.16152
+964.316589355469	3	A	0.001432	0.030976	0.045365
+962.31494140625	3	A	0.001413	0.064256	0.045444
+929.879089355469	3	B	0.001371	-0.147153	-0.078792
+900.434692382812	3	B	0.001315	-0.202142	-0.173027
+901.402526855469	3	A	0.001311	0.019343	0.004166
+922.391967773438	3	A	0.001282	0.025008	0.040169
+915.33251953125	3	A	0.001277	0.04727	0.047614
+938.310852050781	3	A	0.00127	0.025833	0.039555
+913.923889160156	3	B	0.001259	-0.116366	-0.082381
+907.508483886719	3	A	0.001235	0.028683	0.041626
+974.356140136719	3	A	0.00123	0.0426	0.03279
+933.451599121094	3	A	0.001221	0.018929	0.036395
+910.352966308594	3	A	0.001215	0.021232	0.019177
+990.339538574219	3	A	0.0012	0.047104	0.044102
+984.41015625	3	A	0.001177	0.025661	0.036479
+922.319458007812	3	A	0.001163	0.035058	0.049004
+945.825500488281	3	A	0.001163	0.035839	0.039942
+914.429443359375	3	A	0.001148	0.021433	0.032258
+934.364013671875	3	A	0.00112	0.026118	0.02779
+945.788757324219	3	A	0.001114	0.060266	0.067849
+930.27978515625	3	A	0.001111	0.054857	0.054186
+987.41015625	3	A	0.001091	0.025902	0.034883
+917.320922851562	3	B	0.001088	-0.038094	-0.085973
+961.388977050781	3	A	0.001083	0.020899	0.023595
+949.244445800781	3	A	0.001081	0.055346	0.047329
+914.393310546875	3	A	0.001079	0.018641	0.021345
+923.37158203125	3	A	0.001074	0.017416	0.030093
+967.322998046875	3	A	0.001062	0.041383	0.029151
+961.314880371094	3	A	0.001057	0.042956	0.034557
+994.252197265625	3	A	0.001053	0.04654	0.044418
+945.348083496094	3	A	0.001048	0.004905	0.005537
+913.346313476562	3	A	0.001035	0.018956	0.026733
+914.321105957031	3	A	0.00103	0.028293	0.028426
+929.442138671875	3	A	0.001024	0.022905	0.027626
+922.42822265625	3	A	0.00102	0.004391	0.022483
+978.386474609375	3	A	0.001011	0.047712	0.031523
+939.335510253906	3	A	0.00101	0.011529	0.021342
+929.478515625	3	A	0.00101	0.037604	0.039359
+939.079284667969	3	A	0.001008	0.03122	0.044202
+943.843139648438	3	A	0.000999	0.02673	0.036566
+929.842712402344	3	A	0.000986	0.083195	0.108038
+940.397277832031	3	A	0.000981	0.015143	0.027754
+990.302001953125	3	A	0.000975	0.039464	0.035796
+913.310180664062	3	A	0.000969	0.010782	0.026242
+912.3359375	3	A	0.000967	0.03343	0.026227
+934.327514648438	3	A	0.000965	0.038056	0.024783
+978.34912109375	3	A	0.000952	0.024638	0.026361
+964.427856445312	3	A	0.00095	0.020628	0.032363
+905.135498046875	3	A	0.000939	0.035836	0.046276
+902.9091796875	3	A	0.000928	0.027048	0.033126
+970.296875	3	A	0.000918	0.041289	0.037105
+900.291320800781	3	A	0.000916	0.036901	0.029943
+936.372924804688	3	A	0.000914	0.03047	0.017231
+902.550354003906	3	A	0.000913	0.020687	0.031436
+969.329895019531	3	A	0.000909	0.03814	0.02905
+928.350158691406	3	B	0.000901	-0.035429	-0.078124
+906.465454101562	3	A	0.000895	0.027815	0.004156
+951.195617675781	3	A	0.00089	0.021378	0.039051
+929.296508789062	3	A	0.000889	0.057417	0.040791
+910.389038085938	3	A	0.000889	0.008833	0.02408
+900.362976074219	3	A	0.000884	0.060121	0.020862
+938.274291992188	3	A	0.000883	0.042087	0.028046
+978.423828125	3	A	0.000873	0.029626	0.029782
+911.326171875	3	A	0.000868	0.039419	0.029076
+931.700927734375	3	A	0.000861	0.028025	0.033752
+974.393371582031	3	A	0.000861	0.041984	0.028948
+948.251220703125	3	A	0.000851	0.058621	0.045804
+930.862670898438	3	B	0.000847	-0.030159	-0.041363
+916.923034667969	3	A	0.000845	0.020133	0.031831
+949.318054199219	3	A	0.000845	0.031551	0.027948
+985.459655761719	3	A	0.000843	0.029168	0.029559
+907.4365234375	3	A	0.000843	0.024964	0.017428
+925.18701171875	3	A	0.000838	0.02295	0.022881
+929.332885742188	3	B	0.000837	-0.029367	-0.054765
+937.506225585938	3	A	0.000834	0.017846	0.027822
+987.335083007812	3	A	0.000833	0.030891	0.027528
+987.372619628906	3	A	0.000826	0.03863	0.02261
+991.392211914062	3	A	0.000822	0.030112	0.025841
+986.359619140625	3	A	0.000817	0.022246	0.021413
+995.608337402344	3	A	0.000815	0.024475	0.037252
+901.438415527344	3	B	0.000812	-0.144815	-0.105509
+927.295166015625	3	A	0.00081	0.03242	0.019578
+957.467712402344	3	A	0.000805	0.034961	0.029421
+982.387756347656	3	A	0.000802	0.029613	0.024039
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/features_test6.tabular
--- a/test-data/features_test6.tabular	Thu Oct 25 07:29:29 2018 -0400
+++ b/test-data/features_test6.tabular	Fri Feb 15 10:22:14 2019 -0500
@@ -1,21 +1,21 @@
 mz	r	k	s	classes	centers	tstatistics	p.values	adj.p.values
-928.859680175781	2	3	2	B	43.9516959905118	0.541814677313986	0.607464263577403	1
-912.877136230469	2	3	2	B	55.419364071664	0.437808238568372	0.676846169835776	1
-913.887756347656	2	3	2	B	24.9140214890445	0.393340199810185	0.70766449744142	1
-930.862670898438	2	3	2	B	9.28583084091344	0.29858210475084	0.775329712997245	1
-913.923889160156	2	3	2	B	12.1491837287613	0.0960056413112618	0.926642424678888	1
-900.004699707031	2	3	2	A	2.29166666666667	0	1	1
+928.859680175781	2	3	2	B	43.951696	0.541815	0.607464	1
+912.877136230469	2	3	2	B	55.419364	0.437808	0.676846	1
+913.887756347656	2	3	2	B	24.914021	0.39334	0.707664	1
+930.862670898438	2	3	2	B	9.285831	0.298582	0.77533	1
+913.923889160156	2	3	2	B	12.149184	0.096006	0.926642	1
+900.004699707031	2	3	2	A	2.291667	0	1	1
 900.04052734375	2	3	2	A	3.125	0	1	1
-900.076354980469	2	3	2	A	3.33333333333333	0	1	1
-900.112182617188	2	3	2	A	3.45833333333333	0	1	1
-900.148010253906	2	3	2	A	3.29166666666667	0	1	1
+900.076354980469	2	3	2	A	3.333333	0	1	1
+900.112182617188	2	3	2	A	3.458333	0	1	1
+900.148010253906	2	3	2	A	3.291667	0	1	1
 900.183837890625	2	3	2	A	3.375	0	1	1
-900.219665527344	2	3	2	A	3.66666666666667	0	1	1
-900.255493164062	2	3	2	A	3.91666666666667	0	1	1
-900.291320800781	2	3	2	A	4.08333333333333	0	1	1
-900.3271484375	2	3	2	A	5.79166666666667	0	1	1
-900.362976074219	2	3	2	A	11.5416666666667	0	1	1
-900.398864746094	2	3	2	A	26.2083333333333	0	1	1
-900.434692382812	2	3	2	A	30.0416666666667	0	1	1
-900.470520019531	2	3	2	A	19.1666666666667	0	1	1
+900.219665527344	2	3	2	A	3.666667	0	1	1
+900.255493164062	2	3	2	A	3.916667	0	1	1
+900.291320800781	2	3	2	A	4.083333	0	1	1
+900.3271484375	2	3	2	A	5.791667	0	1	1
+900.362976074219	2	3	2	A	11.541667	0	1	1
+900.398864746094	2	3	2	A	26.208333	0	1	1
+900.434692382812	2	3	2	A	30.041667	0	1	1
+900.470520019531	2	3	2	A	19.166667	0	1	1
 900.50634765625	2	3	2	A	8.5	0	1	1
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/features_test7.tabular
--- a/test-data/features_test7.tabular	Thu Oct 25 07:29:29 2018 -0400
+++ b/test-data/features_test7.tabular	Fri Feb 15 10:22:14 2019 -0500
@@ -1,101 +1,101 @@
 mz	ncomp	column	coefficients	loadings	weights
-938.823120117188	2	A	0.00557062672565914	0.0521481794011343	0.0618954239030616
-938.859741210938	2	A	0.00542130109915229	0.0573197814782043	0.0556644462038001
-952.817016601562	2	A	0.00540658997062797	0.0541785607809472	0.0556957101293819
-980.9658203125	2	A	0.00530572666388636	0.0640830071706491	0.0596133867741965
-948.876525878906	2	A	0.00513396526933383	0.0580901569940297	0.0501389238916535
-926.022705078125	2	A	0.00495042111443777	0.0562851962915777	0.0443394574239625
-964.835876464844	2	A	0.00488062440395858	0.0565204963990886	0.0549598184884737
-982.013427734375	2	A	0.00485621047514792	0.048802383602383	0.0509744856714613
-995.19384765625	2	A	0.00481790774594767	0.0605795860610914	0.0530033855827968
-980.591796875	2	A	0.00471855619365328	0.0571816843146788	0.0534415807414751
-907.976257324219	2	A	0.00469109890013257	0.0610286466128535	0.0524345088122848
-907.0048828125	2	A	0.0046524995163741	0.0496389045323984	0.0487703720171644
-950.238220214844	2	C	0.00463861915222127	-0.0340558630529817	-0.0306112282051999
-995.985229492188	2	A	0.00462557611263778	0.0467967955160554	0.0558164362558804
-921.521667480469	2	A	0.00462412758928141	0.0492116848139342	0.0499849768568264
-915.04345703125	2	A	0.00454006262432388	0.0462339924711474	0.0425994231878204
-929.514953613281	2	A	0.00453623375772606	0.0563841702252104	0.045238258655595
-958.31787109375	2	A	0.00450679164876951	0.0459566089567639	0.0423653141505111
-962.870727539062	2	C	0.00448138616027361	-0.0581767564414316	-0.0599267135196269
-942.412719726562	2	A	0.00446754249696574	0.0526251413421558	0.0499585152758468
-922.065551757812	2	A	0.00446641275611493	0.0495906378625035	0.049953814799021
-918.261596679688	2	C	0.00445234724107087	-0.0158931585724287	-0.014157529428659
-973.64794921875	2	A	0.00445110339749622	0.0395696753622873	0.0372883597985613
-991.993957519531	2	A	0.00443336829341509	0.0440255653751743	0.0502927465261473
-976.332946777344	2	A	0.00437993281099959	0.0492604074600163	0.0448822073186939
-979.582275390625	2	C	0.00437918390295013	-0.0344798097888197	-0.03253979930277
-913.41845703125	2	C	0.00437503486499096	-0.00387925008074657	-0.00438981731141592
-948.619018554688	2	A	0.00426105794044819	0.0371821841057357	0.0429237139078889
-901.330810546875	2	A	0.00425328221665412	0.0552699147993945	0.0482509891289382
-960.278381347656	2	C	0.00423132265179973	-0.0433340796542259	-0.0409361343266309
-992.294921875	2	C	0.00418576359850056	-0.0391910598190591	-0.0342798229241432
-994.967834472656	2	A	0.00417817188823829	0.0383119007479891	0.0476486709797929
-948.471862792969	2	A	0.00417161016294321	0.0380099525316105	0.0408760564074696
-904.237426757812	2	A	0.00417080429266561	0.0475165460962433	0.0430960180049384
-942.852722167969	2	B	0.0041438458930486	-0.0468558588772594	-0.049716939342293
-918.442565917969	2	A	0.00413331124379944	0.0423300908408027	0.0458013372312651
-943.109436035156	2	B	0.00412811549109012	-0.0413767608692901	-0.0472745376109769
-936.5556640625	2	A	0.00411371014807382	0.0407060654246003	0.0414790745602655
-945.054321289062	2	A	0.00408474594381495	0.0481061599030778	0.0422885605529943
-992.595886230469	2	A	0.00408223122742656	0.0369204499600823	0.0410564204257673
-913.310180664062	2	A	0.00407879803557168	0.0498424674382356	0.040014655663535
-910.965698242188	2	C	0.00405962992021169	-0.0382641079076008	-0.0379558138613928
-950.606384277344	2	C	0.00405907592689352	-0.0503005800552258	-0.0564684538983107
-974.020629882812	2	A	0.00404970841392063	0.0453076176593101	0.0358031960147686
-903.770629882812	2	C	0.00403337646658259	-0.0308928430941287	-0.035800455446528
-993.197998046875	2	C	0.00402476056402085	-0.022740013818147	-0.0229211765138961
-955.140930175781	2	A	0.00400392811033344	0.0545303511096986	0.0430366824723547
-923.734497070312	2	A	0.00396875769656089	0.0489283101050371	0.0446083164881897
-943.292846679688	2	C	0.00396229091310485	-0.00589037926949604	-0.0081255927937416
-927.768005371094	2	A	0.00396212785702182	0.0446744368922679	0.0419935555431609
-965.540893554688	2	C	0.00395776036645286	-0.0622321071450148	-0.0629368131896196
-907.508483886719	2	A	0.00394876742672506	0.0338904158180818	0.0315098966370126
-960.019287109375	2	A	0.0039403473862032	0.050776397569013	0.03873623640836
-925.041748046875	2	C	0.0039362983069634	0.00547894918105684	0.00648384039698146
-922.863586425781	2	A	0.00393043741778826	0.0404768313565869	0.0320371152599393
-918.985595703125	2	C	0.00392990559936248	-0.0241976051228088	-0.0173907002587976
-938.054809570312	2	A	0.00392283092987214	0.0433932714795145	0.0415656785679352
-952.300964355469	2	A	0.00391807330597071	0.0539847824089577	0.0526900756993094
-938.896301269531	2	A	0.00390920544867313	0.0432075299467666	0.040884460919137
-918.62353515625	2	A	0.00390598520310851	0.0405436877403175	0.0394150273697351
-940.653686523438	2	A	0.00388205579523716	0.0325670207445315	0.0376845331490984
-918.587341308594	2	A	0.00386025843595639	0.0420256786308284	0.0473925689610602
-944.063293457031	2	C	0.00384447645727029	-0.0108918102769628	-0.00500447372654549
-980.479553222656	2	C	0.00383412917234354	-0.0262635632207469	-0.0305873497852977
-905.854248046875	2	C	0.00382809625193645	-0.0509229481136295	-0.0545129795504416
-942.082763671875	2	A	0.00381273797189762	0.0444743475872274	0.0435604050553623
-934.656066894531	2	C	0.00378297587449155	-0.0394312931297934	-0.0485932573378814
-906.89697265625	2	A	0.00374570932202412	0.0339271553171168	0.0282809191934174
-905.890197753906	2	C	0.00373151556865197	-0.024218298123225	-0.0186657492773445
-948.655822753906	2	C	0.00372441631900937	-0.017476081747813	-0.0110316891494553
-959.908325195312	2	A	0.00371442848581406	0.0342932290876843	0.0310906799107696
-946.192810058594	2	B	0.00369361746355479	-0.038238592789904	-0.0417491451554952
-933.524536132812	2	A	0.00368140176962546	0.0376205271222568	0.0348149137052689
-999.531311035156	2	A	0.0036708372022316	0.0419178472824249	0.0360426545514402
-905.602661132812	2	A	0.00366188804899887	0.0371789230194049	0.0403042300562272
-904.560729980469	2	A	0.00366151022492225	0.0483872255903629	0.0393416043647449
-967.02587890625	2	A	0.00364664009773375	0.0358270208382791	0.0367448112342897
-961.833374023438	2	A	0.00364124181915343	0.0500921543232852	0.0471568448381178
-945.71533203125	2	A	0.00362363829859195	0.038772747366622	0.038929243234765
-994.026245117188	2	B	0.00362302096270583	-0.0278102959641648	-0.035044986078868
-922.138061523438	2	A	0.0036165759251259	0.0396894571745094	0.0338599942728403
-921.920471191406	2	C	0.00361497501678999	-0.0109725715482311	-0.00817330765900041
-996.512939453125	2	C	0.00361344604654759	-0.0240208863758058	-0.0216798334099216
-925.586669921875	2	C	0.00360019116631399	-0.000201285421933851	-0.00370132703005591
-927.076965332031	2	A	0.00359739327950109	0.0402217752115896	0.0381187534803433
-946.266296386719	2	A	0.00359027149639919	0.0350158580852316	0.0345803953604497
-997.644348144531	2	C	0.00358755032912394	-0.0386413413940509	-0.0374227165960138
-986.959838867188	2	C	0.00356886986009821	-0.00770354721402719	-0.0073488017929185
-956.544067382812	2	B	0.00356755616082941	-0.0263554430477736	-0.0341563371597065
-981.826293945312	2	A	0.0035614851177778	0.0318618564397332	0.0359368988957353
-995.683715820312	2	A	0.0035606803581847	0.0326251406575274	0.0326734264590619
-949.575622558594	2	A	0.00354754516564472	0.0399068842159591	0.0381317579086198
-990.565063476562	2	C	0.00354075441437422	-0.00252469837204454	-0.00790021238532976
-970.222473144531	2	A	0.00353702890647679	0.033894961483528	0.0342653656238723
-926.277160644531	2	C	0.00352995388417487	-0.00403664201467942	-0.00483641570245392
-981.15283203125	2	A	0.00352226894457903	0.0343450789571067	0.0416777456263345
-927.222412109375	2	A	0.00350510856591621	0.0346202558912905	0.033535024774141
-946.450012207031	2	A	0.00349425060263787	0.0428865972028226	0.0325784624960938
-979.395385742188	2	C	0.00349405845239093	-0.00985834384583178	-0.00848238004662365
-902.083984375	2	A	0.00349155533954646	0.0283241643148307	0.0297190584575691
+938.823120117188	2	A	0.00557	0.05215	0.0619
+938.859741210938	2	A	0.00542	0.05732	0.05566
+952.817016601562	2	A	0.00541	0.05418	0.0557
+980.9658203125	2	A	0.00531	0.06408	0.05961
+948.876525878906	2	A	0.00513	0.05809	0.05014
+926.022705078125	2	A	0.00495	0.05629	0.04434
+964.835876464844	2	A	0.00488	0.05652	0.05496
+982.013427734375	2	A	0.00486	0.0488	0.05097
+995.19384765625	2	A	0.00482	0.06058	0.053
+980.591796875	2	A	0.00472	0.05718	0.05344
+907.976257324219	2	A	0.00469	0.06103	0.05243
+907.0048828125	2	A	0.00465	0.04964	0.04877
+950.238220214844	2	C	0.00464	-0.03406	-0.03061
+995.985229492188	2	A	0.00463	0.0468	0.05582
+921.521667480469	2	A	0.00462	0.04921	0.04998
+915.04345703125	2	A	0.00454	0.04623	0.0426
+929.514953613281	2	A	0.00454	0.05638	0.04524
+958.31787109375	2	A	0.00451	0.04596	0.04237
+962.870727539062	2	C	0.00448	-0.05818	-0.05993
+942.412719726562	2	A	0.00447	0.05263	0.04996
+922.065551757812	2	A	0.00447	0.04959	0.04995
+918.261596679688	2	C	0.00445	-0.01589	-0.01416
+973.64794921875	2	A	0.00445	0.03957	0.03729
+991.993957519531	2	A	0.00443	0.04403	0.05029
+976.332946777344	2	A	0.00438	0.04926	0.04488
+979.582275390625	2	C	0.00438	-0.03448	-0.03254
+913.41845703125	2	C	0.00438	-0.00388	-0.00439
+948.619018554688	2	A	0.00426	0.03718	0.04292
+901.330810546875	2	A	0.00425	0.05527	0.04825
+960.278381347656	2	C	0.00423	-0.04333	-0.04094
+992.294921875	2	C	0.00419	-0.03919	-0.03428
+994.967834472656	2	A	0.00418	0.03831	0.04765
+948.471862792969	2	A	0.00417	0.03801	0.04088
+904.237426757812	2	A	0.00417	0.04752	0.0431
+942.852722167969	2	B	0.00414	-0.04686	-0.04972
+918.442565917969	2	A	0.00413	0.04233	0.0458
+943.109436035156	2	B	0.00413	-0.04138	-0.04727
+936.5556640625	2	A	0.00411	0.04071	0.04148
+945.054321289062	2	A	0.00408	0.04811	0.04229
+992.595886230469	2	A	0.00408	0.03692	0.04106
+913.310180664062	2	A	0.00408	0.04984	0.04001
+910.965698242188	2	C	0.00406	-0.03826	-0.03796
+950.606384277344	2	C	0.00406	-0.0503	-0.05647
+974.020629882812	2	A	0.00405	0.04531	0.0358
+903.770629882812	2	C	0.00403	-0.03089	-0.0358
+993.197998046875	2	C	0.00402	-0.02274	-0.02292
+955.140930175781	2	A	0.004	0.05453	0.04304
+923.734497070312	2	A	0.00397	0.04893	0.04461
+943.292846679688	2	C	0.00396	-0.00589	-0.00813
+927.768005371094	2	A	0.00396	0.04467	0.04199
+965.540893554688	2	C	0.00396	-0.06223	-0.06294
+907.508483886719	2	A	0.00395	0.03389	0.03151
+960.019287109375	2	A	0.00394	0.05078	0.03874
+925.041748046875	2	C	0.00394	0.00548	0.00648
+922.863586425781	2	A	0.00393	0.04048	0.03204
+918.985595703125	2	C	0.00393	-0.0242	-0.01739
+938.054809570312	2	A	0.00392	0.04339	0.04157
+952.300964355469	2	A	0.00392	0.05398	0.05269
+938.896301269531	2	A	0.00391	0.04321	0.04088
+918.62353515625	2	A	0.00391	0.04054	0.03942
+940.653686523438	2	A	0.00388	0.03257	0.03768
+918.587341308594	2	A	0.00386	0.04203	0.04739
+944.063293457031	2	C	0.00384	-0.01089	-0.005
+980.479553222656	2	C	0.00383	-0.02626	-0.03059
+905.854248046875	2	C	0.00383	-0.05092	-0.05451
+942.082763671875	2	A	0.00381	0.04447	0.04356
+934.656066894531	2	C	0.00378	-0.03943	-0.04859
+906.89697265625	2	A	0.00375	0.03393	0.02828
+905.890197753906	2	C	0.00373	-0.02422	-0.01867
+948.655822753906	2	C	0.00372	-0.01748	-0.01103
+959.908325195312	2	A	0.00371	0.03429	0.03109
+946.192810058594	2	B	0.00369	-0.03824	-0.04175
+933.524536132812	2	A	0.00368	0.03762	0.03481
+999.531311035156	2	A	0.00367	0.04192	0.03604
+905.602661132812	2	A	0.00366	0.03718	0.0403
+904.560729980469	2	A	0.00366	0.04839	0.03934
+967.02587890625	2	A	0.00365	0.03583	0.03674
+961.833374023438	2	A	0.00364	0.05009	0.04716
+945.71533203125	2	A	0.00362	0.03877	0.03893
+994.026245117188	2	B	0.00362	-0.02781	-0.03504
+922.138061523438	2	A	0.00362	0.03969	0.03386
+921.920471191406	2	C	0.00361	-0.01097	-0.00817
+996.512939453125	2	C	0.00361	-0.02402	-0.02168
+925.586669921875	2	C	0.0036	-2e-04	-0.0037
+927.076965332031	2	A	0.0036	0.04022	0.03812
+946.266296386719	2	A	0.00359	0.03502	0.03458
+997.644348144531	2	C	0.00359	-0.03864	-0.03742
+986.959838867188	2	C	0.00357	-0.0077	-0.00735
+956.544067382812	2	B	0.00357	-0.02636	-0.03416
+981.826293945312	2	A	0.00356	0.03186	0.03594
+995.683715820312	2	A	0.00356	0.03263	0.03267
+949.575622558594	2	A	0.00355	0.03991	0.03813
+990.565063476562	2	C	0.00354	-0.00252	-0.0079
+970.222473144531	2	A	0.00354	0.03389	0.03427
+926.277160644531	2	C	0.00353	-0.00404	-0.00484
+981.15283203125	2	A	0.00352	0.03435	0.04168
+927.222412109375	2	A	0.00351	0.03462	0.03354
+946.450012207031	2	A	0.00349	0.04289	0.03258
+979.395385742188	2	C	0.00349	-0.00986	-0.00848
+902.083984375	2	A	0.00349	0.02832	0.02972
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/imzml_filtered.RData
Binary file test-data/imzml_filtered.RData has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/imzml_filtered.pdf
Binary file test-data/imzml_filtered.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/imzml_filtered3.RData
Binary file test-data/imzml_filtered3.RData has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/imzml_filtered3.pdf
Binary file test-data/imzml_filtered3.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/imzml_filtered4.RData
Binary file test-data/imzml_filtered4.RData has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/imzml_filtered4.pdf
Binary file test-data/imzml_filtered4.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/imzml_filtered5.RData
Binary file test-data/imzml_filtered5.RData has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/imzml_filtered5.pdf
Binary file test-data/imzml_filtered5.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/kmeans_analyze.pdf
Binary file test-data/kmeans_analyze.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/loadings_pca.tabular
--- a/test-data/loadings_pca.tabular	Thu Oct 25 07:29:29 2018 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,1200 +0,0 @@
-mz	PC1	PC2
-300.08	-0.00431122859758329	0.00526403166713949
-300.17	-0.000423445750267208	0.00051702937765159
-300.25	4.65194150536899e-11	-4.22150087099464e-11
-300.33	1.35108612188122e-11	-1.22607072500498e-11
-300.42	1.05327734584566e-12	-9.55817595104931e-13
-300.5	-8.10333136001904e-07	9.89420809472527e-07
-300.58	-5.81387112967612e-07	7.09876570972713e-07
-300.67	-1.07032789780076e-07	1.3068757132126e-07
-300.75	3.41674858316537e-15	-3.099477097213e-15
-300.83	1.91005306978273e-15	-1.73400711936836e-15
-300.92	3.0935599995382e-16	-2.77380998949046e-16
-301	-6.65648097524728e-19	1.46948889144108e-18
-301.08	-6.24592367703673e-11	7.62630392533733e-11
-301.17	-1.86468400473725e-11	2.27678809866643e-11
-301.25	-1.54395235623673e-12	1.88517524320557e-12
-301.33	2.98688326385702e-19	-3.5847546239491e-19
-301.42	8.89316552145388e-20	-1.13353541808862e-19
-301.5	-1.80421834428211e-18	3.57218991846548e-18
-301.58	-4.42908079426941e-15	5.40912624674897e-15
-301.67	-2.60749760943137e-15	3.18475128356288e-15
-301.75	-4.40359280065527e-16	5.39122160392572e-16
-301.83	-1.38008713975051e-18	2.88001159253086e-18
-301.92	-1.40307577498072e-19	2.77975673360276e-19
-302	3.62667249262872e-18	-7.13083020490704e-18
-302.08	-1.08392092461489e-18	2.3266850449903e-18
-302.17	-1.89685413709983e-19	1.23861281753609e-19
-302.25	1.84071706842555e-19	-4.72845441155538e-19
-302.33	2.65842917715123e-18	-5.67839989734713e-18
-302.42	8.89384394284211e-19	-1.78363962868074e-18
-302.5	-7.90254051855962e-19	1.67197231393762e-18
-302.58	-2.54806306921044e-18	4.84666648270261e-18
-302.67	0.00238735543431953	0.00059717760153527
-302.75	0.0422753281275894	0.0105748304975569
-302.83	0.0478251463644703	0.0119630725230272
-302.92	0.0117873138328592	0.00294850096557018
-303	0.000543891887813245	0.000136050145022238
-303.08	7.47436204207542e-19	-1.56423855319991e-18
-303.17	1.14392477830951e-19	-2.37594932440985e-19
-303.25	-2.00896832566757e-18	3.98635625264106e-18
-303.33	4.18546560129704e-06	1.04696027795764e-06
-303.42	1.7855922607419e-06	4.46651423688008e-07
-303.5	2.40845866549495e-07	6.02456403664431e-08
-303.58	-1.26795648107974e-18	2.62533136732221e-18
-303.67	-1.06780307773474e-18	2.0810699955122e-18
-303.75	1.2643870416402e-18	-2.51396059682868e-18
-303.83	0.00179950042171087	-0.057307260525996
-303.92	0.00323910627580984	-0.117042680086361
-304	-0.00221983247055412	-0.135440075021637
-304.08	0.00167857919888097	-0.0398049258709
-304.17	0.015254290192657	0.012790595615181
-304.25	0.00615007956388472	0.00664260824343149
-304.33	0.000463810193289094	0.000732422023079692
-304.42	-0.0121864568041163	-0.000404596261869822
-304.5	-0.0206720168643015	-0.000503758798744126
-304.58	-0.0328176999234842	-0.0126423547079233
-304.67	-0.0482606832428354	-0.0105800636691633
-304.75	-0.0142742734952315	-0.00471930409453522
-304.83	-0.00118635057916411	-0.000662474245569403
-304.92	-0.00138871717853178	-4.61060822079781e-05
-305	-0.0527117640926545	-0.00175005607056224
-305.08	-0.0428954493028061	-0.00142414962759593
-305.17	-0.00848209306364131	-0.000281745808963649
-305.25	-1.99382379701303e-06	-5.72938648410526e-07
-305.33	-3.36192825452903e-07	-1.33981156083197e-07
-305.42	2.5761506940952e-12	2.78245755255616e-12
-305.5	-3.48349631092745e-19	7.59816858773693e-19
-305.58	-4.42256844036834e-06	-1.4683141192802e-07
-305.67	-0.00571542047365585	0.00879722931697928
-305.75	-0.0254911789946344	0.0392460448983895
-305.83	-0.0105718033678137	-0.00291019853705438
-305.92	0.00618064757489481	-0.131084648437099
-306	-0.000838690930111978	-0.0744131926836283
-306.08	-0.0130494766825355	0.00166045771715343
-306.17	0.0331859098477607	0.0161552601031249
-306.25	0.0699660376819185	0.0184786284566642
-306.33	0.0225906387134967	0.00565340171628555
-306.42	0.00212956077044587	0.000533291798037169
-306.5	0.00298787533493201	0.000738712875826988
-306.58	0.0950317607456352	0.0237696453640889
-306.67	0.12310606507388	0.0260031521356849
-306.75	0.0306645997652937	-0.0571757038136143
-306.83	0.052354303911106	-0.0321262325343371
-306.92	0.155556078072762	0.0570827792134531
-307	0.0803613477432971	0.0327455853493654
-307.08	0.0743067736583372	-0.125534209424419
-307.17	0.0248520043381169	-0.333754175516718
-307.25	0.00374032201816756	-0.130440896008766
-307.33	0.000503197257887978	-0.0160249245748421
-307.42	-1.62410714703793e-06	2.50047792504396e-06
-307.5	-7.94043758372008e-07	1.22251102271752e-06
-307.58	9.91839124411223e-06	3.11197839976271e-06
-307.67	-0.00110952032451366	0.00134527568438586
-307.75	-0.0070017978077297	0.00853357571857559
-307.83	-0.00380156902044159	0.004638352443086
-307.92	-0.000221987775009971	-0.0115190081818464
-308	0.000661876209074029	-0.0734801779318058
-308.08	-0.0147502762680739	-0.0193825730864178
-308.17	-0.0117112557076823	0.0122349179874748
-308.25	-0.0228406483765769	0.0425283694378973
-308.33	-0.00914741206037792	0.0174891324702549
-308.42	-0.000882588817192316	0.00186354045468429
-308.5	-6.54966198300399e-09	7.99717001951695e-09
-308.58	1.51022779280689e-07	-4.80950282729707e-06
-308.67	4.40677140364624e-08	-1.40338803260422e-06
-308.75	-1.76702391660078e-06	2.70915004534841e-06
-308.83	-1.23862052028093e-06	2.31191973286508e-06
-308.92	-2.2574787386999e-07	4.4648071264709e-07
-309	6.29723515645176e-09	-5.31666806266496e-09
-309.08	1.10303381677504e-11	-3.51274464403603e-10
-309.17	6.2162647149897e-12	-1.97964431850131e-10
-309.25	1.02187630351306e-12	-3.25427890501742e-11
-309.33	-1.33797016426012e-10	2.41714053605249e-10
-309.42	-3.95327592736273e-11	7.59090227769834e-11
-309.5	-3.20207525058694e-12	6.93595218795396e-12
-309.58	-1.8970482032035e-17	2.28173491054589e-17
-309.67	7.07726410653746e-16	-2.25161408222732e-14
-309.75	-0.00797239160401278	0.0090976727741681
-309.83	-0.0255597032204475	0.0291673851028122
-309.92	-0.0111847820371263	0.0127634832906413
-310	-0.00158069353428561	0.00180380408357649
-310.08	1.80641749602905e-17	-1.72899384919771e-17
-310.17	-2.47320958272535e-18	3.15351296840965e-18
-310.25	4.37592672350038e-19	-1.73542942293083e-18
-310.33	-5.54867946643355e-07	6.33186032770175e-07
-310.42	-1.35437147465404e-06	1.54553728706427e-06
-310.5	-3.18377506530102e-07	3.63315616811884e-07
-310.58	-1.1448516447297e-08	1.30644430880437e-08
-310.67	6.930631151532e-20	-1.39632113442089e-19
-310.75	1.2987938130898e-18	-2.59800824752109e-18
-310.83	5.94700286473475e-19	-1.1372141099925e-18
-310.92	-1.23453109280896e-10	1.40878176570004e-10
-311	-4.9265637231407e-11	5.62193456729797e-11
-311.08	-6.23222337812304e-12	7.11188572240036e-12
-311.17	3.06073427125538e-18	-6.14934442575623e-18
-311.25	-5.3847655851313e-19	1.16409928935806e-18
-311.33	2.95812573451775e-18	-6.14460219930446e-18
-311.42	-4.7870540006937e-15	5.46211476149954e-15
-311.5	0.0110301120139346	-0.010009503601118
-311.58	0.0090887864403089	-0.00824780750087986
-311.67	0.00194811643158114	-0.00176785860494228
-311.75	2.8536487788562e-05	-2.58960268873156e-05
-311.83	-2.20332263715659e-18	4.61930451760898e-18
-311.92	3.09219956259735e-18	-6.23487179916691e-18
-312	2.57252650284934e-19	-1.14290997229296e-18
-312.08	8.88630349896832e-07	-8.06406016198295e-07
-312.17	3.14709126168042e-07	-2.8558931475244e-07
-312.25	3.46313782180539e-08	-3.14269614388258e-08
-312.33	-3.32776049870564e-20	6.8423711417313e-20
-312.42	2.35425854202309e-18	-4.56738094299296e-18
-312.5	3.07241213572477e-18	-6.34673660328129e-18
-312.58	4.72076105635388e-11	-4.28395230854417e-11
-312.67	4.12523387802137e-11	-3.74352892773729e-11
-312.75	8.12759802377935e-12	-7.37555782934598e-12
-312.83	1.74157964649448e-18	-3.62886419813455e-18
-312.92	2.62079928352012e-18	-5.73896523461765e-18
-313	-5.19200680222055e-05	7.99362186128295e-05
-313.08	-0.00771442880310657	0.0118771467520903
-313.17	-0.0183562076395966	0.0282612462324566
-313.25	-0.00596890965674153	0.00918974272139836
-313.33	-0.000579017736041075	0.000891456619607948
-313.42	-7.80840145180217e-19	1.82891401534034e-18
-313.5	4.78362388490033e-19	-9.99184626675487e-19
-313.58	-1.93173896966808e-18	4.18205932735529e-18
-313.67	-1.1451635605695e-06	1.76309562395104e-06
-313.75	-8.0724129753878e-07	1.2428299748326e-06
-313.83	-1.47574090184383e-07	2.27205301997189e-07
-313.92	0.000809945634290757	-0.000735001941313237
-314	0.0100094278817245	-0.00908326264508433
-314.08	0.00680292513209354	-0.00617345531231344
-314.17	0.00134539362888809	-0.00122090531413151
-314.25	-8.70544777503152e-11	1.34029212952048e-10
-314.33	-2.58028504957472e-11	3.97261093568059e-11
-314.42	-2.10405629711749e-12	3.23940886506817e-12
-314.5	1.50606071443998e-19	-3.26629739057003e-19
-314.58	7.01148603785718e-07	-6.36271822593896e-07
-314.67	-0.00786121621836074	0.00897085810951358
-314.75	-0.0265784278436019	0.0303299049590531
-314.83	-0.0205567458940219	0.0234582740957598
-314.92	-0.0216361347654027	0.0246900157406327
-315	-0.00682596769718489	0.00778943428278313
-315.08	-0.00062880934830992	0.000717564070487571
-315.17	3.06725294690812e-11	-2.78344202133668e-11
-315.25	5.56382251036721e-12	-5.04900549389141e-12
-315.33	2.3808955025814e-18	-5.11797779451209e-18
-315.42	-1.41653364910304e-06	1.61647348164201e-06
-315.5	-9.33822318159701e-07	1.06562877262067e-06
-315.58	-1.65963451882263e-07	1.89388737120187e-07
-315.67	3.32303165485681e-15	-3.01689646198691e-15
-315.75	0.0133386192285338	0.00593680216000815
-315.83	0.0204427540118315	0.0385209679014543
-315.92	0.0205311009100069	0.0349708521406396
-316	0.0165454003282334	0.0202982275878822
-316.08	0.00389353092948387	0.0042053441393545
-316.17	0.0122368579868054	0.0031742424747458
-316.25	0.0622105088359064	0.0155614542865522
-316.33	0.0279064155011238	0.00698092951319489
-316.42	0.00392898980899877	0.000984672021870285
-316.5	1.26422039523287e-06	2.03812937962845e-06
-316.58	5.91821058296206e-07	6.70065026993984e-07
-316.67	7.59175808605326e-08	8.1997436365456e-08
-316.75	1.42932217288407e-06	3.57533350400182e-07
-316.83	3.38364637299684e-06	8.46391700389636e-07
-316.92	7.93073879456759e-07	1.98544597361044e-07
-317	2.80472477369263e-08	7.13530163897473e-09
-317.08	7.08469003553349e-11	9.02484258097797e-11
-317.17	1.63892813113305e-11	1.77018300136747e-11
-317.25	2.5952631455071e-13	2.80314058103478e-13
-317.33	3.09148831535689e-10	7.73310754281976e-11
-317.42	1.22886551861536e-10	3.07440250179752e-11
-317.5	1.54783255454924e-11	3.880363151428e-12
-317.58	6.32802946949525e-15	9.67837056460049e-15
-317.67	2.6106733007082e-15	2.90065647043201e-15
-317.75	2.93744385857263e-16	3.1474976541265e-16
-317.83	1.21476715833385e-14	3.03239062006186e-15
-317.92	1.54804806155156e-14	3.87687750508053e-15
-318	-0.0164809472517528	0.0188071876737008
-318.08	-0.0207983472272559	0.0237339767933606
-318.17	-0.00568729926431134	0.0064900459291866
-318.25	-0.000380369004932044	0.000434057044885767
-318.33	-0.0054759603410127	0.00624887709753394
-318.42	-0.0320439329027523	0.0365668459888611
-318.5	-0.0174046894275635	0.0198613135195715
-318.58	-0.0029745600218737	0.00339441099613389
-318.67	6.77219029512895e-19	-1.30965314356898e-18
-318.75	2.18947139440182e-18	-4.72128554737912e-18
-318.83	-3.55598550196436e-18	7.30618959963614e-18
-318.92	6.40268073450107e-19	-1.35306766632003e-18
-319	-1.94312896137121e-06	2.2173962753734e-06
-319.08	-5.38867732557724e-07	6.14927432428924e-07
-319.17	-3.74640814251324e-08	4.27520335833109e-08
-319.25	1.79756533061535e-18	-3.70449280455239e-18
-319.33	5.32876750622594e-18	-1.16736728350286e-17
-319.42	1.2482696794362e-18	-2.32525857202395e-18
-319.5	-1.50904101929418e-10	1.72203802501494e-10
-319.58	-7.76080804646697e-11	8.8562247656586e-11
-319.67	-1.2074386001956e-11	1.37786522910704e-11
-319.75	-1.1086287772001e-18	2.264618374908e-18
-319.83	2.32023991215123e-18	-4.54433093483871e-18
-319.92	-1.94928828490999e-18	4.17788020410552e-18
-320	-2.99375231579372e-16	3.41622239704057e-16
-320.08	-9.04565141003776e-15	1.03234841020712e-14
-320.17	-2.30459556958099e-15	2.63143054737972e-15
-320.25	-1.22113740454881e-16	1.39801268516935e-16
-320.33	1.72031851335011e-18	-3.52483755070958e-18
-320.42	-2.23773160580469e-18	4.68258590242082e-18
-320.5	3.73821567858117e-18	-7.6630539274553e-18
-320.58	3.04800956448437e-19	-1.32065009622256e-18
-320.67	1.12233460095696e-19	-5.45670293037736e-19
-320.75	2.62729120699377e-19	-6.13716057232121e-19
-320.83	-0.00977644367386857	-0.000324582659952139
-320.92	-0.0192589313007296	-0.000639405836923595
-321	-0.00604008640911402	-0.000200533791060569
-321.08	-0.000550507963199529	-1.82771307216498e-05
-321.17	-0.000420316889914967	0.000647120546616738
-321.25	-0.0160493050059121	0.0247095352992969
-321.33	-0.0133044907952425	0.0204836150115606
-321.42	-0.00280369984754082	0.00431457938840582
-321.5	-2.99616718683881e-05	4.48264678207248e-05
-321.58	-1.46349424819279e-07	-4.85887170842312e-09
-321.67	8.41332254348306e-19	-1.72675834706338e-18
-321.75	-1.87008181215012e-18	3.86935362294697e-18
-321.83	-1.31657543889011e-06	2.02700162215447e-06
-321.92	-4.56505001745567e-07	7.0283582066507e-07
-322	-4.88969458105591e-08	7.51388050703725e-08
-322.08	-2.60463179666409e-11	-8.64742620548254e-13
-322.17	-1.96590681986306e-12	-6.52680521131685e-14
-322.25	8.24793934760696e-19	-1.67223365131239e-18
-322.33	-7.30693874872574e-11	1.12497743319435e-10
-322.42	-6.02941109059918e-11	9.28289079087217e-11
-322.5	-1.167493418482e-11	1.79640564769487e-11
-322.58	-3.70117153107426e-15	-1.23930667033408e-16
-322.67	-0.00331903464427215	-0.000110193555985052
-322.75	-0.0236609525796025	-0.000785555073141427
-322.83	-0.014332149893613	-0.0004758343105618
-322.92	-0.00255264113548894	-8.47489206916858e-05
-323	-1.98402274310622e-15	3.05586239499595e-15
-323.08	-1.77351425814403e-16	2.70693931910824e-16
-323.17	-1.43507077210745e-18	3.01872564535294e-18
-323.25	2.53586609720789e-18	-5.05056278138417e-18
-323.33	-1.56715160885578e-06	-5.20301916201867e-08
-323.42	-4.52431500789054e-07	-1.50209447165971e-08
-323.5	-3.47838869509723e-08	-1.15484187694377e-09
-323.58	-2.62003598968519e-18	5.12413512019678e-18
-323.67	1.30703704271011e-18	-2.6982978997337e-18
-323.75	1.09858918917032e-18	-2.19801617012949e-18
-323.83	-1.16017960747978e-10	-3.8518563427311e-12
-323.92	-6.40951594120246e-11	-2.12799304880443e-12
-324	-1.0417877913849e-11	-3.45874609755556e-13
-324.08	-8.51073475746203e-19	1.96116189391651e-18
-324.17	-1.86799679355626e-18	4.11450834641418e-18
-324.25	7.0332219361982e-19	-1.48753874788881e-18
-324.33	-7.26497503481e-19	1.4685144209807e-18
-324.42	-0.0013862896374605	2.92556750799658e-05
-324.5	-0.0202688214408515	0.000427744706670055
-324.58	-0.0146774599074953	0.000309746957962782
-324.67	-0.00299977766843249	6.33060497673155e-05
-324.75	-8.60343295476301e-06	1.81563240684231e-07
-324.83	-1.72925710459754e-18	3.64089285180715e-18
-324.92	-4.92042420206089e-19	-2.33168469263363e-19
-325	2.60789564724286e-19	-1.09362753367403e-18
-325.08	-1.48175811637682e-06	3.12704018225005e-08
-325.17	-4.9588013882998e-07	1.04648464669524e-08
-325.25	-5.03428867824452e-08	1.06241517598129e-09
-325.33	6.90788943617698e-19	-1.41623665796614e-18
-325.42	-3.04403059955579e-18	6.66244207818103e-18
-325.5	-2.77264610811149e-18	5.5685017151391e-18
-325.58	-8.79371547884039e-11	1.85578918928605e-12
-325.67	-6.635439487682e-11	1.40031758361703e-12
-325.75	0.000302844775153668	-0.00964445806872736
-325.83	0.00367083780664456	-0.116902263975602
-325.92	0.0030883572514132	-0.0983524671131379
-326	0.000676494883991705	-0.0215437967222071
-326.08	1.34199599191956e-05	-0.000427374833662222
-326.17	-7.0521131671285e-15	1.46428170366507e-16
-326.25	-2.14806099330267e-15	4.51960678938036e-17
-326.33	-1.87163127233327e-16	7.97514865558367e-18
-326.42	2.97316109549007e-07	-9.46839063814926e-06
-326.5	1.08163453942656e-07	-3.44459584196385e-06
-326.58	1.23221260658378e-08	-3.92412988451608e-07
-326.67	-1.41521030777172e-18	1.76095471736936e-18
-326.75	0.00549732350160794	0.00137511089315003
-326.83	0.0962963523709597	-0.0334416260931875
-326.92	0.0605433521403459	-0.1603443276671
-327	0.0787685768932973	-0.0514791863852633
-327.08	0.230441004723077	0.0881989547143443
-327.17	0.0988403374652627	0.0685593205098278
-327.25	0.0118529635790329	0.0148248790639326
-327.33	-0.000624878689990424	0.000713078600181394
-327.42	1.05462326665993e-07	-3.35857518108936e-06
-327.5	-2.27218782206777e-06	-9.61275906267438e-06
-327.58	-0.0126322373908445	0.0194459527024737
-327.67	-0.0323686444621871	0.0481506261922548
-327.75	-0.0285935301941694	0.0430843923184673
-327.83	-0.0174296434280434	0.0715996079219228
-327.92	-0.0336276926092689	0.114162767641004
-328	-0.0494850982264577	-0.0249268038186268
-328.08	-0.00957173773722432	-0.0619664011896441
-328.17	0.00588687036342969	-0.0182161017939051
-328.25	0.00190296894243281	-0.00113972410369882
-328.33	0.0174991274504944	0.00437758135598877
-328.42	0.103765595483177	0.0259561635423597
-328.5	0.0619555096710506	0.0154976683133901
-328.58	0.0118289963089407	0.00204768983535254
-328.67	-0.00271503653389271	0.0112599942984591
-328.75	-0.000681719281395158	0.137538744971696
-328.83	0.130472684695182	0.242181848565893
-328.92	0.338907721560253	-0.00818289230672464
-329	0.409778131985417	0.120695530580546
-329.08	0.273007580980106	-0.0472021189076567
-329.17	0.207763261390437	-0.176699018045875
-329.25	0.26054779532115	-0.0318392361741353
-329.33	0.0860486345977859	0.0115245609172036
-329.42	0.00766622684227022	0.00248826292326992
-329.5	3.41712375862885e-19	-7.65290338736351e-19
-329.58	-7.18866881214753e-06	1.10763584160728e-05
-329.67	3.46232114154745e-07	1.2590639047126e-07
-329.75	-0.000200897302239539	0.000332179039406185
-329.83	-0.0014870833538708	0.0196286301635167
-329.92	0.0387543104684878	0.0331505655890544
-330	0.0535975865777487	0.0145464442237178
-330.08	0.0773485033233042	0.0241940762460859
-330.17	-0.0159064570296111	0.0808930646802957
-330.25	-0.0256255172476364	0.0464082474760022
-330.33	-0.00518705089831004	0.00798599106318466
-330.42	-5.87070713698737e-11	-4.20641938886987e-11
-330.5	-4.41470219412323e-12	9.57888704865918e-13
-330.58	3.58905894274251e-06	5.33910263750083e-07
-330.67	4.09299073698543e-06	8.52763421786791e-07
-330.75	-2.39230149619026e-06	5.20292303043525e-06
-330.83	-9.26471819569299e-07	1.42639740681171e-06
-330.92	-6.88248135860013e-08	1.05962768300077e-07
-331	-1.37164632372034e-15	2.60972739037099e-16
-331.08	-7.7248776644979e-11	-2.5166984158493e-11
-331.17	4.04736798117229e-10	8.07881355465537e-11
-331.25	-1.04760321383663e-10	4.07870082540718e-10
-331.33	-1.17132865003812e-10	2.06817550165798e-10
-331.42	-2.11298335121382e-11	3.25315220794141e-11
-331.5	2.63378652966274e-20	-6.95906997642074e-19
-331.58	2.8952057016178e-19	-5.99744071957305e-19
-331.67	0.00418222919082107	-0.00379525050090873
-331.75	0.0074688836585035	-0.0067777931703195
-331.83	0.00241291406573117	-0.00218964884485901
-331.92	0.000231563862616389	-0.000210137423245755
-332	-2.29745417064126e-16	3.53890842154922e-16
-332.08	-2.08487284205614e-18	4.30300678139065e-18
-332.17	-5.06086338690248e-19	-2.08557086617086e-19
-332.25	4.70931221575335e-07	-4.27356290879221e-07
-332.33	3.27131731663186e-07	-2.96862465400277e-07
-332.42	5.94499060316205e-08	-5.39490485492247e-08
-332.5	1.42248939376461e-18	-3.05355170690022e-18
-332.58	-2.59404929648593e-18	5.17728209493877e-18
-332.67	-1.07419837940426e-18	2.12102964333857e-18
-332.75	-2.044761955887e-18	4.39429029788894e-18
-332.83	0.00160890720084802	-0.00146003616286131
-332.92	0.0138197923761245	-0.0125410568252424
-333	0.00853577108423887	-0.00774596226204086
-333.08	0.00159457180203	-0.00144702720829119
-333.17	-8.19965501387259e-20	1.65861920193266e-19
-333.25	1.34384409842688e-18	-2.67678148443513e-18
-333.33	-1.71650133977947e-18	3.49401587050766e-18
-333.42	-2.07251286377413e-18	4.32083045563964e-18
-333.5	9.0961233897789e-07	-8.25446556759817e-07
-333.58	2.75731199018938e-07	-2.50217987455696e-07
-333.67	2.35548003838919e-08	-2.13752914728343e-08
-333.75	7.94625982505466e-19	-1.6867661290004e-18
-333.83	7.53158759238632e-19	-1.45779121341108e-18
-333.92	6.84447053258831e-19	-1.39521810199874e-18
-334	-0.000706553423054604	1.49107511340342e-05
-334.08	-0.0164520057622188	0.000347196195455082
-334.17	-0.0177538225864371	0.000374669219866932
-334.25	-0.0042888805908569	9.05107371749769e-05
-334.33	-0.000179650955399357	3.79127841471271e-06
-334.42	-2.19948297461305e-18	4.28442044661689e-18
-334.5	1.49916018313078e-18	-2.96792796694817e-18
-334.58	4.27792139030343e-15	-3.88307907143461e-15
-334.67	-1.58145314840291e-06	3.33743229117094e-08
-334.75	-6.5553418684e-07	1.38341184698587e-08
-334.83	-0.00704388991919769	-0.000233855877815846
-334.92	-0.0338415622600729	-0.00112355624005388
-335	-0.0138403304706175	-0.000459505667769265
-335.08	-0.00165300051262059	-5.48804167636838e-05
-335.17	-5.35328650883997e-11	1.12973233166406e-12
-335.25	-0.000677475573894172	0.000773099298484868
-335.33	-0.0116678048641373	0.0133146834422584
-335.42	-0.0106313535976181	0.0121299915478721
-335.5	-0.00238413556227817	0.00271856800674216
-335.58	-6.03880622718113e-05	6.84790578858064e-05
-335.67	-2.59873892931221e-09	-8.62793928511323e-11
-335.75	-7.75838305412619e-15	1.61333277100636e-16
-335.83	-2.87405522434015e-15	5.80595887160177e-17
-335.92	-1.00608803941745e-06	1.14809460150015e-06
-336	-3.77013472669637e-07	4.30020008197142e-07
-336.08	-4.45308815275593e-08	5.07453593361072e-08
-336.17	-6.31309588877308e-12	-2.09597938716104e-13
-336.25	-1.47976452321347e-18	2.1507374214481e-18
-336.33	-1.39435541724334e-20	-7.00230463908735e-19
-336.42	-4.6881231947169e-11	5.34983905974045e-11
-336.5	-4.84507309055253e-11	5.5277516298621e-11
-336.58	-9.99482662480436e-12	1.13961437989306e-11
-336.67	-0.000711245042556581	-2.36136794637479e-05
-336.75	-0.0187131563108301	-0.000621285843205386
-336.83	-0.0231267944395531	-0.000767820764458618
-336.92	-0.00501903521438892	-0.000166634397396897
-337	-0.00953031481787751	-0.000316411062846948
-337.08	-0.0269481857960881	-0.000894692806336051
-337.17	-0.0104463541605011	-0.00034682401222018
-337.25	-0.00128153018032499	-4.25474220089563e-05
-337.33	7.94888757752793e-19	-1.58857937670005e-18
-337.42	-4.59901880489022e-19	9.35045558966008e-19
-337.5	4.21510974232015e-18	-8.57298175938022e-18
-337.58	-1.14353261382659e-06	-3.79658360321105e-08
-337.67	-1.32715454325198e-06	-4.40621729342847e-08
-337.75	-2.80908263033374e-07	-9.32629024303685e-09
-337.83	-3.25465764495523e-09	-1.08056214588174e-10
-337.92	2.76442199411816e-18	-4.98663226658663e-18
-338	-1.06408921934573e-19	2.17067153070774e-19
-338.08	-9.09275961903443e-19	1.80922996019493e-18
-338.17	-1.30897235499873e-10	-4.34585935648352e-12
-338.25	-4.56528093821544e-11	-1.51569918558029e-12
-338.33	-4.92061057357128e-12	-1.63364464665173e-13
-338.42	8.01756641277191e-19	-1.6146927965541e-18
-338.5	-4.15987902206696e-18	8.49736173496124e-18
-338.58	-2.39089753790384e-18	5.25610124037681e-18
-338.67	-7.18065816093277e-15	-2.36028017286419e-16
-338.75	-6.0170835886956e-15	-1.99749838158353e-16
-338.83	-1.17081374067575e-15	-3.77268760084377e-17
-338.92	1.36499171395688e-18	-2.82175688090393e-18
-339	-1.14580657139001e-18	2.48593892300026e-18
-339.08	-2.5289457749563e-18	5.3438566247674e-18
-339.17	-1.97620958234151e-18	4.34926478919615e-18
-339.25	1.01663934605953e-18	-3.42627174289353e-18
-339.33	-0.00257118196068514	0.00313942602593874
-339.42	-0.010498631059799	0.0128188810009694
-339.5	-0.00370630493998029	0.00452541685752141
-339.58	-0.000337510863690573	0.000412102451599695
-339.67	2.49263405825478e-18	-5.15640095435064e-18
-339.75	-7.0080561939075e-19	1.32067935773673e-18
-339.83	-0.00100162654186769	0.00122299101420754
-339.92	-0.00549371043128667	0.00670784789667579
-340	-0.00215384241029772	0.00262985234886196
-340.08	-0.000198843261174982	0.000242788615804122
-340.17	2.23972423220155e-18	-4.36755561369607e-18
-340.25	9.0744542413256e-19	-2.01166018463832e-18
-340.33	6.58257668497744e-19	-1.31207533519768e-18
-340.42	-4.45608138655974e-07	5.44089764655367e-07
-340.5	-2.94511476674332e-07	3.59599985125591e-07
-340.58	-5.24002177635346e-08	6.39809278091995e-08
-340.67	1.85415164479615e-18	-4.18206904672749e-18
-340.75	3.59342955137628e-18	-7.84654574837671e-18
-340.83	-9.33791378673967e-19	2.20193664434147e-18
-340.92	2.13936951706388e-18	-4.41241589306151e-18
-341	-3.2220634215163e-11	3.93415590959589e-11
-341.08	-9.2923703895743e-12	1.13460293524117e-11
-341.17	-7.12688254650164e-13	8.70196076232593e-13
-341.25	-7.87441372170756e-18	1.58293500639271e-17
-341.33	2.10994952025933e-18	-4.58987384500465e-18
-341.42	-5.52268221645583e-19	1.07613106105609e-18
-341.5	-2.38619751140873e-15	2.9119681601905e-15
-341.58	-1.31769688883611e-15	1.60939454498144e-15
-341.67	-2.12110517029224e-16	2.57416659133148e-16
-341.75	-1.40610790083568e-19	3.0063300336811e-19
-341.83	5.50074005517338e-19	-1.11836886768701e-18
-341.92	2.05388686310506e-18	-4.50631722940337e-18
-342	-2.1520433162804e-20	4.18753755068177e-20
-342.08	-1.97797945804669e-18	4.24935501967985e-18
-342.17	-2.85833514363315e-18	5.72401642658759e-18
-342.25	0.000387548799193645	-0.0123419596324185
-342.33	0.00422195774641229	-0.134453344157987
-342.42	0.00264818267914462	-0.084334576170218
-342.5	0.000498056763873715	-0.0158612192507684
-342.58	4.68836337125859e-18	-1.00886417529637e-17
-342.67	1.65825457037889e-18	-3.50629071381007e-18
-342.75	1.93813778685519e-18	-3.6782304404893e-18
-342.83	-0.000458871698274944	-1.52347623912507e-05
-342.92	-0.011699936360107	-0.00115469893416563
-343	0.0369313898986381	-0.00172750910745768
-343.08	0.133775156809847	0.0234784434513581
-343.17	0.0685447869502918	0.0150861784711472
-343.25	0.0112636061104166	0.00281749972583108
-343.33	-2.26790836947215e-18	4.74704064293157e-18
-343.42	1.93219545318132e-11	-6.15330940570641e-10
-343.5	-1.27833404616236e-06	-4.28204136753112e-08
-343.58	-0.00020941261659437	0.000320464941611632
-343.67	0.00972962402902607	0.0334602019683382
-343.75	0.102947570420508	0.0917989250115401
-343.83	0.0816842646348894	-0.0403114853985631
-343.92	0.122275972359943	-0.191630292205936
-344	0.238693266432579	-0.0532308782366606
-344.08	0.121629480981159	0.00774919279364609
-344.17	0.0197631414633356	0.00357569185410466
-344.25	0.00300566488144	-0.0957852114890662
-344.33	0.00485055822244328	-0.15952900981665
-344.42	-0.000519735785411468	-0.0336187447171067
-344.5	0.0441217507738693	0.034787967608147
-344.58	0.0619903564301949	0.032561201304759
-344.67	0.0491002434549599	0.0334026313033205
-344.75	0.0657422476457333	-0.0996544391750199
-344.83	0.0646294333256926	-0.0712833982006468
-344.92	-0.0189880715451464	0.078717550189714
-345	0.00788025602178361	-0.0926419645705638
-345.08	-0.0288135803504012	-0.317965632912922
-345.17	-0.0608780945154866	-0.271623033971732
-345.25	-0.0249605340635757	-0.078210281919541
-345.33	-0.00301634360443317	-0.00564391011418585
-345.42	-2.58421417070146e-18	5.11322274676083e-18
-345.5	0.0113323055185911	-0.010283735355908
-345.58	0.0095399209088189	-0.00864869146828234
-345.67	0.00191001734245813	-0.00175502319531808
-345.75	-3.4733736360433e-06	-1.08170095856952e-05
-345.83	9.42317768186343e-05	-0.00302365617739451
-345.92	0.00550337194554684	-0.0825693350890673
-346	0.066581377173144	-0.185975070484974
-346.08	0.170159889961157	-0.0476394761885028
-346.17	0.0813712533835147	0.00729092541579668
-346.25	0.0127405121480917	0.00323261511766381
-346.33	-1.22794799054323e-10	8.45327923108009e-11
-346.42	-1.26108610492889e-11	8.21476778795967e-12
-346.5	1.33913150670194e-07	-4.26462603748786e-06
-346.58	-0.000446994355622208	0.00053641727537962
-346.67	-0.00390695432088853	0.00478179926557781
-346.75	0.00233831205192568	-0.00121912330879647
-346.83	0.0361999101534463	0.0204192074045564
-346.92	0.0847924699358762	0.0444118229557188
-347	0.0341310439477241	0.0138818169685897
-347.08	0.00553337378085645	-0.0341797213346733
-347.17	0.0021480230188406	-0.0684063903892824
-347.25	0.00072585182765202	-0.0231234680735487
-347.33	7.47717020824761e-05	-0.00238328609614253
-347.42	3.19103341964994e-06	2.95447359477885e-06
-347.5	4.28235916503555e-06	1.90585047842687e-06
-347.58	9.32030608025274e-07	3.3569260113998e-07
-347.67	1.35272696442331e-07	-3.98357039182967e-06
-347.75	9.67748577735372e-08	-3.08254769487466e-06
-347.83	1.83150680146187e-08	-5.8357155723354e-07
-347.92	-3.08377128140564e-11	8.53329430179153e-11
-348	4.14190020049953e-10	2.09591635017287e-10
-348.08	1.4947114244755e-10	5.98457735288254e-11
-348.17	1.71477809632913e-11	4.2893870423917e-12
-348.25	1.02372674604369e-11	-3.26025917265651e-10
-348.33	3.14607643757454e-12	-1.00226873943632e-10
-348.42	2.77026731670268e-13	-8.80186258493303e-12
-348.5	2.11031800191524e-14	1.57445355363636e-14
-348.58	1.94598841318505e-14	8.5221385630875e-15
-348.67	3.89139405849484e-15	1.37504552390973e-15
-348.75	6.95744966973678e-16	-2.21830274169437e-14
-348.83	4.33103111273066e-16	-1.38457941630246e-14
-348.92	7.56067563708741e-17	-2.40097306907674e-15
-349	-1.13760683337535e-18	2.55150260251971e-18
-349.08	1.28065160645032e-18	2.37780987332733e-18
-349.17	1.96715790645706e-18	-2.51845384191607e-18
-349.25	6.29298327283855e-19	-1.13909558399454e-18
-349.33	2.86027104515014e-19	-2.06650580061759e-18
-349.42	-2.53861037228761e-18	4.5622075486469e-18
-349.5	1.71744112681525e-18	-4.22360271586197e-18
-349.58	3.82142719184595e-18	-7.99849903369786e-18
-349.67	-1.5971068139466e-18	2.78196814927163e-18
-349.75	1.61057063890667e-18	-3.03819613280394e-18
-349.83	8.23131783174431e-19	-1.82077512679949e-18
-349.92	-1.6296689855549e-18	3.73645309886749e-18
-350	0.000772638112681828	-0.000701146458121257
-350.08	0.009027197979201	-0.00819191777623656
-350.17	0.00751094218475036	-0.00681596005109302
-350.25	0.00162988041838487	-0.00147906874350934
-350.33	2.86988272221085e-05	-2.60433451686335e-05
-350.42	2.61386366650514e-19	-5.55852033348257e-19
-350.5	2.13995015261745e-18	-4.44916732088209e-18
-350.58	2.71296208008486e-18	-5.48293174192686e-18
-350.67	7.27986760608633e-07	-6.60626663870618e-07
-350.75	2.61758701322416e-07	-2.37538355019162e-07
-350.83	2.93810216261436e-08	-2.66624166095913e-08
-350.92	-3.14101812414488e-19	6.60078341493587e-19
-351	-6.22726887842656e-19	1.40435141673225e-18
-351.08	6.81165902418646e-19	-1.47845816591936e-18
-351.17	3.74150824813277e-11	-3.39530943045834e-11
-351.25	3.41274508987358e-11	-3.09696567277935e-11
-351.33	6.808734422664e-12	-6.17872780938033e-12
-351.42	5.66328660315979e-19	-1.16795808691562e-18
-351.5	3.42813238228389e-18	-7.41038850742368e-18
-351.58	4.61624414644417e-19	-9.09309591965222e-19
-351.67	4.49699373421482e-19	-9.97320781960252e-19
-351.75	3.4988538291195e-15	-3.17566644150988e-15
-351.83	1.14230298594455e-15	-1.04110000574825e-15
-351.92	1.07409650112583e-16	-9.40120333737512e-17
-352	-3.31290278838341e-18	6.98846683801753e-18
-352.08	-1.30344415787009e-18	2.31132119908789e-18
-352.17	1.98916025805377e-18	-4.60276566164645e-18
-352.25	-1.12373228092941e-18	2.48599093198128e-18
-352.33	6.28045909597378e-19	-1.11226463665788e-18
-352.42	6.03110354545923e-19	-1.19923962783933e-18
-352.5	-2.60830323402735e-18	5.36281932671988e-18
-352.58	2.33599187378199e-18	-4.9432317542072e-18
-352.67	9.61157557103381e-19	-1.94727120498628e-18
-352.75	1.3521902926464e-18	-2.61623455193324e-18
-352.83	-3.68007682555437e-20	7.35976324447784e-20
-352.92	-0.000697795665272329	-2.31671536903151e-05
-353	-0.0151448494566659	-0.00050281632925054
-353.08	-0.0188303043852377	-0.000625175215953593
-353.17	-0.00478556414460954	-0.000158883044923661
-353.25	-0.000251186111791349	-8.33950043881834e-06
-353.33	-1.13281299537701e-18	2.11362368851923e-18
-353.42	4.58738077433721e-18	-9.431380168251e-18
-353.5	6.30675625009022e-19	-1.23149863775313e-18
-353.58	-1.60180650773864e-06	-5.31807510303553e-08
-353.67	-7.15238875011624e-07	-2.374627669534e-08
-353.75	-1.00343943739771e-07	-3.33146748010741e-09
-353.83	2.88572402429297e-18	-5.89622695151985e-18
-353.92	-1.71286668878086e-18	3.39879342332997e-18
-354	3.45759276876678e-18	-7.06600095837396e-18
-354.08	-3.785833395515e-11	-1.25691623602545e-12
-354.17	-8.68437629616321e-11	-2.88325598904721e-12
-354.25	-2.02963680303847e-11	-6.73849002994596e-13
-354.33	-7.0372516335407e-13	-2.3367343558044e-14
-354.42	-3.46226761877272e-18	7.19389941789176e-18
-354.5	2.70420626990341e-18	-5.61536149684023e-18
-354.58	-4.86056305560119e-19	1.09160344856451e-18
-354.67	-7.94873476500875e-15	-2.74411727847578e-16
-354.75	-3.14891613999578e-15	-1.0453529720325e-16
-354.83	-3.96077148265634e-16	-1.08982565131249e-17
-354.92	2.03204824803319e-18	-3.87955420746582e-18
-355	-0.00020856757460623	-6.9245443848233e-06
-355.08	-0.0119576491292794	-0.000396999736369376
-355.17	-0.0206964666143008	-0.000687132704833768
-355.25	-0.00554091312286172	-0.0250939772942597
-355.33	0.00429977811522588	-0.154413617437976
-355.42	0.00285988773971832	-0.0910765795437691
-355.5	0.000520381655927193	-0.0165721824045581
-355.58	2.39814163674176e-18	-5.39958274865934e-18
-355.67	-1.42128515729742e-06	-4.71873548571926e-08
-355.75	0.000494675044133232	0.000123928941849849
-355.83	0.0350969177430897	0.00877924207629009
-355.92	0.0657573097694266	0.0164387337609208
-356	0.0213810704334823	0.00534537379937861
-356.08	0.00207388964809947	0.000518530371750875
-356.17	2.60048178897126e-18	-5.17706516682313e-18
-356.25	-9.7403730030904e-11	-3.2338487882233e-12
-356.33	-2.72120018009016e-11	-9.03457945717601e-13
-356.42	4.10262806535637e-06	1.02552488528731e-06
-356.5	2.89168603728769e-06	7.22920645419902e-07
-356.58	5.28617351562448e-07	1.32160980803592e-07
-356.67	1.91232658519276e-18	-3.78125702655369e-18
-356.75	-7.50289855283921e-15	-2.44892238792926e-16
-356.83	-0.00793579808231564	-0.000263472335782594
-356.92	-0.028988776088499	-0.000962441391312056
-357	-0.0133832769146884	-0.000444331200976431
-357.08	-0.00191048643980593	-6.34290540821446e-05
-357.17	7.53673878024359e-12	1.8844400835218e-12
-357.25	-0.0213222775165506	0.0328278120929556
-357.33	-0.0217014037441174	0.0334115154308571
-357.42	-0.00505286988151878	0.00777845828330326
-357.5	-0.000172495330031373	0.000263034665781971
-357.58	-3.8259191920917e-07	-1.27022340081849e-08
-357.67	-1.44280559444054e-08	-4.79017968762659e-10
-357.75	3.47172489103831e-18	-7.66772253483255e-18
-357.83	-1.99394253963108e-06	3.0698770787659e-06
-357.92	-7.85276581951879e-07	1.20901306407416e-06
-358	-9.81289398690992e-08	1.50849522195232e-07
-358.08	-5.8986553953767e-11	-1.95839146679546e-12
-358.17	-7.5451634328558e-12	-2.50500829764857e-13
-358.25	-1.2666124676807e-18	2.45989979430498e-18
-358.33	-8.067898247361e-11	1.24213488390643e-10
-358.42	-9.92385094575445e-11	1.52787765143099e-10
-358.5	-2.12604934043343e-11	3.27240944950381e-11
-358.58	-3.14826514746365e-13	4.73075980267417e-13
-358.67	-1.61221335990927e-15	-5.35868135134349e-17
-358.75	-2.79679257130955e-17	-5.45995245771499e-18
-358.83	2.54270893590054e-18	-5.07286832698712e-18
-358.92	-9.70506415540403e-15	1.49407657884731e-14
-359	-3.43396806818041e-15	5.28651022771171e-15
-359.08	-3.80783082915805e-16	5.8648158492968e-16
-359.17	-3.6421079155035e-18	7.24392440620682e-18
-359.25	-2.88542516652259e-18	6.08636165314552e-18
-359.33	-2.5237968470618e-18	4.85040782061318e-18
-359.42	-5.1574249134761e-20	-1.45446217333708e-19
-359.5	1.85454926017685e-18	-4.12556785460159e-18
-359.58	4.93191221403941e-19	-1.10294629196111e-18
-359.67	4.7038671140821e-18	-9.05089569804039e-18
-359.75	5.70031931762508e-19	-1.1218188829256e-18
-359.83	-0.00518249518687779	0.00594918292502701
-359.92	-0.0193797366887151	0.0224278240498086
-360	-0.00799491349682935	0.00930339448908937
-360.08	-0.00104048007247356	0.00121690071582699
-360.17	1.50745911173312e-18	-2.93972989685412e-18
-360.25	-3.34009350758773e-18	7.0549889096742e-18
-360.33	1.46052835567361e-19	-2.85666566051247e-19
-360.42	-7.37213600737332e-07	8.41269274929805e-07
-360.5	-9.96659708995537e-07	1.15781914804669e-06
-360.58	-2.20030069205924e-07	2.56558271984439e-07
-360.67	-4.77018564256682e-09	5.78484858047182e-09
-360.75	-9.3574627141772e-19	1.88045310606789e-18
-360.83	0.00900872739610201	0.00973019068169181
-360.92	0.0242952064861724	0.0262408863502541
-361	0.0099486599257026	0.0107453978538907
-361.08	0.00128173666876805	0.00138438453635669
-361.17	-4.04183321803623e-12	4.73162209446569e-12
-361.25	-8.41658609411701e-19	1.75750020433618e-18
-361.33	8.3705605046766e-19	-1.72550341067656e-18
-361.42	8.92392152189406e-07	9.6385931352052e-07
-361.5	1.24436986020521e-06	1.34402514134245e-06
-361.58	2.72700992572743e-07	2.94540242125812e-07
-361.67	5.43921605700006e-09	5.87481735498771e-09
-361.75	-8.76490495473721e-18	7.87994461317461e-18
-361.83	2.53069908766218e-18	-5.46760760069386e-18
-361.92	-2.37221510800736e-18	4.99939380228195e-18
-362	1.19756670162125e-10	1.29347378757499e-10
-362.08	4.35917246362449e-11	4.70827602661781e-11
-362.17	4.96944540901286e-12	5.36741546232501e-12
-362.25	-1.90032575193061e-18	4.08628670167268e-18
-362.33	1.46894966015457e-18	-2.93485997439529e-18
-362.42	-3.5211897746811e-18	7.40662669679294e-18
-362.5	5.98236370348528e-15	6.47156048560858e-15
-362.58	5.66174576148777e-15	6.10700863875458e-15
-362.67	1.14204690653687e-15	1.22839189843624e-15
-362.75	2.34105504631142e-18	-4.70755662395742e-18
-362.83	-1.21754578102998e-18	2.65764166243399e-18
-362.92	2.36144304508281e-18	-4.99999909169518e-18
-363	4.04186144176126e-18	-8.0631907614541e-18
-363.08	-3.33744877852485e-18	8.6456164889685e-18
-363.17	-1.70787285725121e-18	4.01857824622245e-18
-363.25	-1.47972994964881e-18	3.31425566812463e-18
-363.33	1.25297233692788e-18	-2.42226514438534e-18
-363.42	2.11794963148096e-20	-3.88370328725725e-20
-363.5	-1.11063922675422e-18	2.15552307488203e-18
-363.58	2.27560479393347e-18	-4.86208078662238e-18
-363.67	2.16566310557951e-19	-4.5018861521089e-19
-363.75	-3.34433394883158e-19	6.19043488117874e-19
-363.83	-3.36339566365714e-18	6.26483889839849e-18
-363.92	-1.18875857739403e-18	2.47663831098787e-18
-364	-2.24233221635065e-18	4.78352096230638e-18
-364.08	-2.80669401565339e-19	5.7143795139574e-19
-364.17	2.33777056413057e-18	-4.39062961008809e-18
-364.25	0.0219075072547787	0.0236619683976426
-364.33	0.0425427135061709	0.0459497436575492
-364.42	0.0115736123702206	0.0125004842844907
-364.5	0.000571590774703614	0.000617366580785725
-364.58	1.26489427218455e-19	-2.45328075966681e-19
-364.67	1.79736406723255e-18	-3.50010867610458e-18
-364.75	-1.95369066937696e-18	3.9994093695023e-18
-364.83	3.98902057401701e-06	4.30848099978911e-06
-364.92	1.74124818968478e-06	1.88069592571911e-06
-365	2.39657661944233e-07	2.58850628571141e-07
-365.08	1.43650722940229e-18	-3.06168051417736e-18
-365.17	-2.0529785024702e-18	4.21062890494195e-18
-365.25	1.66735556690736e-18	-3.29279115840949e-18
-365.33	1.07012193497888e-10	1.15582259629711e-10
-365.42	0.00279585055663687	0.000699359520369659
-365.5	0.0715114667357541	0.0178880135193735
-365.58	0.100018198915758	0.0250187413582424
-365.67	0.0279608226610137	0.00699417303917984
-365.75	0.000154791698729485	0.00273223728844257
-365.83	-0.0121410218639653	0.014824248382276
-365.92	-0.00728268048573954	0.00889218927529785
-366	-0.00183787424517966	0.0016473646060974
-366.08	-0.0217470979279575	-0.000720344513545641
-366.17	-0.0207845332248847	-0.000689185859224732
-366.25	-0.00481008755211687	-0.000159560561266003
-366.33	-0.000156206318167995	-5.18612533797514e-06
-366.42	-7.75558565260257e-07	9.46960884780734e-07
-366.5	-2.35382010635387e-07	2.87402611532923e-07
-366.58	-2.01563139210814e-08	2.4610960043824e-08
-366.67	-1.91880448214132e-06	-6.3604153507175e-08
-366.75	-7.4962917752243e-07	-2.48621184479554e-08
-366.83	-9.27390593392062e-08	-3.07757087103639e-09
-366.92	-5.37500659522798e-11	6.56291005845177e-11
-367	-3.26882494279073e-11	3.99125159218663e-11
-367.08	-5.59370227788206e-12	6.82993749524955e-12
-367.17	-7.95677205610461e-11	-2.63316644690128e-12
-367.25	-9.49884484967761e-11	-3.14980425568111e-12
-367.33	-2.0223451831541e-11	-6.70876482073905e-13
-367.42	-2.6291444619519e-13	-8.7263744631477e-15
-367.5	0.00175014454172918	0.00189030474148779
-367.58	0.0119383009101363	0.0128943788798987
-367.67	0.00672075767316707	0.00725898906805149
-367.75	0.0011550503621121	0.00124755248729791
-367.83	0.00539064738504036	-0.00489185461986198
-367.92	0.019688855823268	-0.0178670600095409
-368	0.00700286627232067	-0.00635489604116434
-368.08	0.000718490356027161	-0.000652008954844522
-368.17	7.48316486595807e-07	8.08245358593376e-07
-368.25	2.0864426801808e-07	2.25353529207074e-07
-368.33	1.47149751949782e-08	1.58934229288144e-08
-368.42	1.21758955846941e-06	-1.1049268633712e-06
-368.5	9.34657756758334e-07	-8.48174539863393e-07
-368.58	1.76481682728777e-07	-1.60151958254499e-07
-368.67	5.77578984530396e-11	6.23834360507056e-11
-368.75	2.9982030502773e-11	3.2383140339437e-11
-368.83	4.69259920724516e-12	5.06840667761823e-12
-368.92	2.44538291672634e-18	-4.82674797355233e-18
-369	-4.29046351797947e-18	9.03872621686851e-18
-369.08	0.0146872113562822	-0.0133282141446422
-369.17	0.0134302033688584	-0.0121875162114879
-369.25	0.00287239345083272	-0.0026066129295463
-369.33	4.05588721316143e-05	-3.68059885635131e-05
-369.42	4.61294023844361e-17	5.5782137357689e-17
-369.5	1.07905671810334e-18	-2.3303058213266e-18
-369.58	-3.88442813658074e-19	7.7100982738306e-19
-369.67	1.31510664966202e-06	-1.1934207675309e-06
-369.75	4.64505246761731e-07	-4.21524906933376e-07
-369.83	5.09337724082222e-08	-4.62209067039506e-08
-369.92	1.83448030109031e-18	-4.47583789857748e-18
-370	0.0111766770755257	0.0120717604552685
-370.08	0.0227212264251529	0.0245408542092519
-370.17	0.00760018428350422	0.00820884435557999
-370.25	-0.0129931990351235	0.0166517468988718
-370.33	-0.0692976860215426	0.0866244957684903
-370.42	-0.0412062673414649	0.0555283219867807
-370.5	-0.00647492096824258	0.00900190027612454
-370.58	1.34971812428411e-06	1.45781020319825e-06
-370.67	1.01709302919023e-06	1.09854685128312e-06
-370.75	1.90764585849122e-07	2.06041941444651e-07
-370.83	-2.2046024106503e-06	2.51577598407511e-06
-370.92	-4.78167065636419e-06	6.35533984028642e-06
-371	-1.22787634308334e-06	1.677972278577e-06
-371.08	-6.70284533682139e-08	1.00875998082613e-07
-371.17	1.08143923262253e-10	1.1680460697779e-10
-371.25	3.29189713933979e-11	3.55552821451839e-11
-371.33	2.83558130690691e-12	3.06266222268823e-12
-371.42	-4.02713004924041e-10	5.20561419536236e-10
-371.5	-1.82693119794693e-10	2.46698791288021e-10
-371.58	-2.59642090335595e-11	3.62643069497382e-11
-371.67	7.46409818264703e-15	8.06005341050918e-15
-371.75	4.56479803908281e-15	4.93513977662985e-15
-371.83	7.81814577415801e-16	8.50483361710937e-16
-371.92	-1.37770624093792e-14	1.57203052781668e-14
-372	-2.20755798767375e-14	2.94249143241183e-14
-372.08	-5.21313418297498e-15	7.14161000667491e-15
-372.17	-2.19047332997271e-16	3.38499589768418e-16
-372.25	6.13147978829546e-19	3.1371846428377e-19
-372.33	3.44515265736293e-18	-7.12993684984548e-18
-372.42	-4.3236940159798e-19	9.88278741437464e-19
-372.5	-1.76636283956231e-18	2.12776658998811e-18
-372.58	-4.27461668907222e-18	7.67862642966722e-18
-372.67	-7.36663624295111e-19	1.38716291379613e-18
-372.75	1.14257880924225e-18	-2.34527044918587e-18
-372.83	8.06622521537011e-19	-1.75224011112217e-18
-372.92	9.87787121503794e-19	-1.97397197477403e-18
-373	-3.55122752353804e-19	7.00843895881126e-19
-373.08	-3.35614251753127e-19	6.0980664656083e-19
-373.17	-1.76690778114154e-18	3.59127152763101e-18
-373.25	-5.91744401790956e-19	1.23350403375069e-18
-373.33	6.84297010450532e-19	-1.4214846536637e-18
-373.42	1.84558288083071e-18	-3.46196293196396e-18
-373.5	-1.17290334743368e-18	2.35949795572178e-18
-373.58	1.17727752455709e-19	-2.55923096390749e-19
-373.67	-3.45784020562986e-19	7.12123718454811e-19
-373.75	-2.09216675913892e-18	4.49522060148598e-18
-373.83	-3.49199894568032e-18	7.69142911759801e-18
-373.92	1.79859005876028e-18	-3.54829773705008e-18
-374	-3.17337791761527e-18	6.37979839197957e-18
-374.08	1.70024543128521e-18	-3.38230543897511e-18
-374.17	-4.60154222274639e-19	1.0315521264965e-18
-374.25	-3.98045776340227e-19	8.22162754011522e-19
-374.33	5.22172216332186e-19	-1.0357090709661e-18
-374.42	0.0123062899717611	0.00307831863805758
-374.5	0.0530623521431481	0.0132731170772219
-374.58	0.02582017136285	0.00645870647664635
-374.67	0.00382370652153467	0.000956469177852309
-374.75	1.79762965037032e-18	-3.53468544609475e-18
-374.83	-2.3020378156967e-18	4.72300277433078e-18
-374.92	3.94393827573298e-18	-7.72622591763113e-18
-375	7.20739269112389e-07	1.80287083300603e-07
-375.08	3.07079114362027e-06	7.68133501859148e-07
-375.17	7.49683815815272e-07	1.8752732693447e-07
-375.25	3.30863649990747e-08	8.27628589042413e-09
-375.33	2.18453275779101e-18	-4.37946536015561e-18
-375.42	-1.2863949443943e-18	2.66142756470007e-18
-375.5	1.95868534101192e-18	-3.67592177939966e-18
-375.58	2.71031425497474e-10	6.77963158978864e-11
-375.67	1.1404587577614e-10	2.85276521114298e-11
-375.75	1.51908954391016e-11	3.79988231246055e-12
-375.83	1.78728302323692e-18	-3.7971363093753e-18
-375.92	0.000563229177025213	-0.000511113982212264
-376	0.00734372298287524	-0.00666421352293167
-376.08	0.00634883416170081	-0.00576138105615447
-376.17	0.00139762443069343	-0.00126830323701021
-376.25	2.93644026105098e-05	-2.66473353364689e-05
-376.33	8.25094061025467e-17	1.79271164933086e-17
-376.42	3.99272620897962e-19	-8.39385972683977e-19
-376.5	-1.2757524127838e-18	2.4951965216208e-18
-376.58	6.08989470387114e-07	-5.52640108203986e-07
-376.67	2.22939693280985e-07	-2.02311242156673e-07
-376.75	0.00076472211384694	-0.0243527075378078
-376.83	0.00266433483802901	-0.0848489611801635
-376.92	0.00122602507040224	-0.03904424928866
-377	0.000181973128669668	-0.00579515408872092
-377.08	3.00320687377196e-11	-2.72532219132198e-11
-377.17	2.88837798259145e-11	-2.62111861531615e-11
-377.25	5.84721516266133e-12	-5.30617847672188e-12
-377.33	3.28882706524286e-08	-1.04736662535836e-06
-377.42	1.45680238081749e-07	-4.63936314963802e-06
-377.5	3.56334430551553e-08	-1.13479003592219e-06
-377.58	1.58711577570764e-09	-5.05436190077082e-08
-377.67	2.93206988784313e-15	-2.65901496309319e-15
-377.75	9.71450863334397e-16	-8.81938611933297e-16
-377.83	1.01437697037806e-16	-9.79370148928923e-17
-377.92	1.28358319540466e-11	-4.08772618458493e-10
-378	5.41624451979516e-12	-1.72486972541733e-10
-378.08	7.23317383020947e-13	-2.30349189154351e-11
-378.17	2.78577668268228e-18	-5.78091321784143e-18
-378.25	7.99392727107576e-19	-1.50559858220268e-18
-378.33	1.82012466556999e-18	-3.59054164413801e-18
-378.42	4.04007017413954e-16	-1.2863697508581e-14
-378.5	6.67986336764223e-16	-2.13123547074527e-14
-378.58	1.48979008167846e-16	-4.79353554957763e-15
-378.67	0.00260510114581369	-0.00236405299124451
-378.75	0.00787417585949343	-0.00714558397248161
-378.83	0.00318409081125324	-0.00288946915509719
-378.92	0.000404125833518826	-0.000366732357822099
-379	-4.59563469268199e-18	6.28576615430577e-18
-379.08	9.8041321993319e-19	-2.6103510230313e-18
-379.17	-9.59406845492784e-19	1.87033001803268e-18
-379.25	3.051631341553e-07	-2.76926606580942e-07
-379.33	4.00211052555888e-07	-3.63179808755163e-07
-379.42	-0.00101735364263497	0.00116097058911071
-379.5	-0.0218608923820534	0.0249464976298424
-379.58	-0.0212472607163646	0.0242462531880333
-379.67	-0.00492442986374959	0.00561949960877659
-379.75	-0.000161598108313242	0.000184407237298707
-379.83	3.88156195314443e-11	-3.5224036903282e-11
-379.92	1.39406738326156e-11	-1.26507539969888e-11
-380	1.56245426255599e-12	-1.41788645397193e-12
-380.08	-1.95916225217495e-06	2.23569262112229e-06
-380.17	-7.66946644016398e-07	8.75199055575717e-07
-380.25	-9.50886607747992e-08	1.0851016397538e-07
-380.33	1.99598134441662e-15	-1.8072203732868e-15
-380.42	1.82087578348725e-15	-1.65554255896197e-15
-380.5	3.64509671809699e-16	-3.33462860755598e-16
-380.58	-2.82213127060399e-18	5.5402398487403e-18
-380.67	-0.0067062705234929	0.0076528421819015
-380.75	-0.0101121782727797	0.0115394844520125
-380.83	-0.00287525154898916	0.0032810854051592
-380.92	-0.000213148224635129	0.000243233510901607
-381	-1.66320871016383e-18	2.88571758779382e-18
-381.08	1.79395708477286e-18	-3.85278995156605e-18
-381.17	1.38752698958792e-18	-2.56046024477062e-18
-381.25	-7.62662634075244e-07	8.70310369395838e-07
-381.33	-4.09863651566028e-07	4.6771477985173e-07
-381.42	-6.55432799274085e-08	7.47945338047463e-08
-381.5	-1.01390151071013e-18	1.94802957451162e-18
-381.58	-4.1470814910903e-18	7.78911832075991e-18
-381.67	-1.14437928335996e-19	2.484125936968e-19
-381.75	-8.35261976498389e-19	1.96565963679848e-18
-381.83	-4.71974483940136e-11	5.38592386802912e-11
-381.92	-1.23096937877779e-11	1.40471722174113e-11
-382	-7.10305529367906e-13	8.10564625502719e-13
-382.08	-8.45272955711206e-19	1.67970696965287e-18
-382.17	-2.26593947281912e-19	5.19867040063998e-19
-382.25	1.54465285499921e-18	-3.05762908693465e-18
-382.33	-3.91411545486291e-15	4.46651592039293e-15
-382.42	-1.82084935160286e-15	2.07903909681257e-15
-382.5	-2.64838834925526e-16	3.03406575944357e-16
-382.58	-0.00547561587577714	0.0066857543539538
-382.67	-0.00531810222434551	0.00649342939823058
-382.75	-0.000887087764303104	0.00108313859428404
-382.83	-1.94046475577823e-18	4.37239772220681e-18
-382.92	-4.34034210017288e-19	7.1829928088707e-19
-383	5.1440629415913e-19	-1.19240871864207e-18
-383.08	-0.00590220856749382	0.00720662616284506
-383.17	-0.00954036413741972	0.0116488322988884
-383.25	-0.00259444819898706	0.00316783421920067
-383.33	-0.000170791928120106	0.000208537797930739
-383.42	-2.28059647350106e-18	4.59338357234372e-18
-383.5	-2.26490594295548e-18	4.36646435567296e-18
-383.58	1.73787138288371e-18	-3.7941430529312e-18
-383.67	-7.57325073727446e-07	9.24697700478268e-07
-383.75	-3.76704521556219e-07	4.59958103761554e-07
-383.83	-5.73201962711999e-08	6.99882461565219e-08
-383.92	-1.56385980787693e-18	3.0576080972266e-18
-384	3.48365601494681e-18	-7.24307799364503e-18
-384.08	2.13617502308638e-18	-4.56187109293274e-18
-384.17	-5.58567228234072e-12	6.82013531039525e-12
-384.25	-4.43139209595311e-11	5.41075181317464e-11
-384.33	-1.10678913873113e-11	1.35139503885993e-11
-384.42	-5.41365875368845e-13	6.61008154857867e-13
-384.5	2.64598266802233e-18	-5.26528811505497e-18
-384.58	-6.74088616183476e-19	1.29482830923322e-18
-384.67	3.31256194150342e-19	-7.04262814298567e-19
-384.75	-3.83047056810387e-15	4.67610155656782e-15
-384.83	-1.66420361566888e-15	2.02997528564846e-15
-384.92	-2.2690984910881e-16	2.75267707993928e-16
-385	-3.68128762248511e-18	8.08819622457642e-18
-385.08	6.06075793810752e-19	-1.30876785351839e-18
-385.17	-1.39543183771421e-18	3.08162435573389e-18
-385.25	-1.53193711796797e-18	3.09562531817954e-18
-385.33	-1.68711337037426e-18	3.27296033040415e-18
-385.42	-6.01556004626754e-19	1.2299118985431e-18
-385.5	2.29914992138312e-18	-4.53046221789349e-18
-385.58	1.86545354921478e-18	-3.78565897158097e-18
-385.67	-1.37309714691936e-18	2.84129085446694e-18
-385.75	2.55381197446768e-18	-5.44267182753814e-18
-385.83	-9.41791174856112e-19	2.07093915265875e-18
-385.92	1.01691695562792e-18	-2.00872855314986e-18
-386	7.27230204557963e-19	-1.60305498572094e-18
-386.08	1.43358447718071e-18	-2.85011501044651e-18
-386.17	4.10460225758045e-19	-9.25344617386533e-19
-386.25	-1.63062853445251e-18	3.11384169642434e-18
-386.33	-8.68125348478412e-19	1.91807679584441e-18
-386.42	4.25836193410717e-19	-8.82624409362137e-19
-386.5	-1.69079350338186e-18	3.56212375079617e-18
-386.58	5.93555704583929e-05	-0.0044137682306415
-386.67	-0.00632408750279951	-0.0535115057453083
-386.75	-0.014105633055698	-0.0407107818399712
-386.83	-0.00406011861940147	-0.00938762379241897
-386.92	8.54060043273095e-05	-0.0128886183967909
-387	0.00330092261016036	-0.105121867721181
-387.08	0.00239100052284525	-0.0761442997512755
-387.17	0.00473929636508397	-0.150928617365443
-387.25	0.0039082820128024	-0.124501110254496
-387.33	0.00100919017042898	-0.0321586849470848
-387.42	-0.00861182660086414	0.00809798707905663
-387.5	-0.0214436117709636	0.0244703186544997
-387.58	-0.0076645340749596	0.00798398507472321
-387.67	-0.0136962922244849	0.000987522090785407
-387.75	-0.0121027914791598	0.000244994103399715
-387.83	-0.00235330255381355	4.48935266480473e-05
-387.92	2.14362921668096e-08	-6.83258100211957e-07
-388	-1.51264601452843e-06	1.7261522867753e-06
-388.08	-9.61725356188431e-07	1.09747024780367e-06
-388.17	-1.68136484243626e-07	1.91868487025943e-07
-388.25	-1.26023992643564e-06	2.63870472165116e-08
-388.33	-3.98746242906655e-07	7.84021374671939e-09
-388.42	-3.69216455915522e-08	6.42674444055602e-10
-388.5	1.63481030952286e-13	-5.21898800369364e-12
-388.58	-1.06166330521364e-10	1.21151418350274e-10
-388.67	-3.00942372371905e-11	3.43419547716058e-11
-388.75	-8.43528941339633e-11	4.26000349990741e-12
-388.83	-5.44895550084399e-11	1.0979720545396e-12
-388.92	-9.71064049485535e-12	1.83903717824418e-13
-389	8.78650572565616e-17	-2.7068040874858e-15
-389.08	-8.03511455811547e-15	9.16784195217041e-15
-389.17	-4.29559182697872e-15	4.90215579959687e-15
-389.25	-6.86218797183736e-16	7.84610856481141e-16
-389.33	-5.95478935122529e-15	1.20740326459013e-16
-389.42	-1.7203955895226e-15	3.32283267933927e-17
-389.5	-1.32989068353453e-16	3.24187066953316e-18
-389.58	-3.50654302974629e-18	7.26873362072882e-18
-389.67	1.19418024870848e-18	-3.37356182970769e-18
-389.75	2.98203688938846e-18	-6.22490303201473e-18
-389.83	3.02152857270797e-18	-6.52550646367594e-18
-389.92	-1.34358486777773e-18	2.19781795697521e-18
-390	7.52069123265004e-20	-2.41112608468746e-19
-390.08	-0.00128767480290404	2.71745489722797e-05
-390.17	-0.0186924984880098	0.000394478648204537
-390.25	-0.0130428620963781	0.000275251091329377
-390.33	-0.00259893776349149	5.48468925311124e-05
-390.42	-4.53842780886484e-20	8.38121594805947e-20
-390.5	1.21156504548137e-18	-2.47727524005953e-18
-390.58	-2.34241370339224e-18	4.53609945376804e-18
-390.67	7.822927195723e-19	-1.59987292530202e-18
-390.75	-1.33805865234483e-06	2.82378286017441e-08
-390.83	-4.35021057365685e-07	9.18050194158031e-09
-390.92	-4.21879771157718e-08	8.90317382384268e-10
-391	-0.00177787132035486	3.75194506815188e-05
-391.08	-0.0205151999361682	0.000432944175100855
-391.17	-0.014995252502239	0.000316453519595749
-391.25	-0.00225591977536141	4.76079847759942e-05
-391.33	3.904618128993e-18	-8.4421457747121e-18
-391.42	-3.28464112877977e-18	7.19695667743576e-18
-391.5	-1.98308107508757e-18	4.30678544582637e-18
-391.58	-3.05267171544501e-07	6.44223035222023e-09
-391.67	-1.77212615537008e-06	3.73982071306861e-08
-391.75	-4.38370832790379e-07	9.25119419763e-09
-391.83	-2.05640560559928e-08	4.3397520951759e-10
-391.92	-2.56362661460729e-18	5.67127559752636e-18
-392	-0.0366693809680357	0.000773855236315611
-392.08	-0.0301296427150324	0.000635843343078808
-392.17	-0.00569151230718601	0.000120111288633694
-392.25	1.83670440881171e-18	-3.63278100173257e-18
-392.33	1.95132420904203e-18	-4.30198996962267e-18
-392.42	9.22715393113378e-20	-1.87497565822323e-19
-392.5	-1.07908615086974e-18	2.36126191837805e-18
-392.58	-3.19066511849721e-06	6.73344584530094e-08
-392.67	-9.78580475735892e-07	2.06515519326383e-08
-392.75	-0.019518861642084	0.0222737995218899
-392.83	-0.0417813461278738	0.0476786683364337
-392.92	-0.0121123507022801	0.0138219757243128
-393	-0.000787116252328789	0.000898215548683922
-393.08	-2.17857665528675e-10	4.59757393660785e-12
-393.17	-1.35343719858349e-10	2.85623546721038e-12
-393.25	-2.34036390405774e-11	4.93900212123262e-13
-393.33	-3.56838704124608e-06	4.07205506770384e-06
-393.42	-1.76198360856187e-06	2.01068275372772e-06
-393.5	-0.00233992195400915	0.00360244123900651
-393.58	-0.0224309026287285	0.0345346530641351
-393.67	-0.0144781756530043	0.0222906220696274
-393.75	-0.0026549293256643	0.00408753337701366
-393.83	-3.04582339785289e-11	3.47569898364536e-11
-393.92	-2.07692010278724e-10	2.37007166468918e-10
-394	0.000989421728722559	-0.0315093316645265
-394.08	0.00166917857982581	-0.0531570081597263
-394.17	0.000515223006487019	-0.0164551396233416
-394.25	4.55292483933701e-05	-0.00146398008581852
-394.33	-3.80471565270782e-08	5.85774621944284e-08
-394.42	-1.80262500024233e-14	2.05689490369655e-14
-394.5	-7.7909656610118e-15	8.88828831877814e-15
-394.58	1.12421356224445e-07	-3.58019391594558e-06
-394.67	7.11020518802956e-08	-2.26769779930263e-06
-394.75	0.000316047453349314	-0.0100649148736834
-394.83	0.00229889763821647	-0.073211172468377
-394.92	0.00150372971795886	-0.0478880892309078
-395	0.000292705972843111	-0.00932157526617029
-395.08	-0.00875103820451387	0.00998622320294566
-395.17	-0.0126456283855077	0.0144305240873075
-395.25	-0.00378465244012699	0.00431884573343672
-395.33	-0.000315001652628076	0.000359463270406603
-395.42	1.56478579106423e-07	-4.9832493669199e-06
-395.5	4.95699913407887e-08	-1.57861625005459e-06
-395.58	4.59965931477345e-09	-1.46481706778349e-07
-395.67	-8.93363646461732e-07	1.01945947057533e-06
-395.75	-5.28499859979223e-07	6.03096163123705e-07
-395.83	0.0101721470821755	0.00254460417531899
-395.92	0.0901124169298955	0.0225408899978156
-396	0.0619057408174025	0.0154852188209358
-396.08	0.0120686207083509	0.00301886756043136
-396.17	2.13427762585755e-18	-4.57591641293874e-18
-396.25	-5.93693477596822e-11	6.77491676579856e-11
-396.33	-1.62663136152525e-11	1.85622572248383e-11
-396.42	-1.09391652965735e-12	1.24832003417318e-12
-396.5	6.43609376126285e-06	1.60993663686421e-06
-396.58	2.04220500508587e-06	5.10841013808235e-07
-396.67	1.90042568568878e-07	4.75376068364845e-08
-396.75	-4.67251518868319e-15	5.33097853187915e-15
-396.83	-2.35613979840554e-15	2.69012387669633e-15
-396.92	-3.61561868840093e-16	4.1275441396577e-16
-397	0.00683320944088087	0.00170927192743568
-397.08	0.0508156173515183	0.0127111145890864
-397.17	0.0315399671799999	0.00788946701538054
-397.25	0.00571098525966419	0.00142855664922875
-397.33	4.89969485396192e-19	-1.19060334525639e-18
-397.42	2.22834919338454e-18	-4.34732897976762e-18
-397.5	8.31147483196322e-19	-1.78218120586324e-18
-397.58	7.14897520004991e-19	-1.54051878724343e-18
-397.67	3.41887735034728e-06	8.55204443656831e-07
-397.75	1.0035305688935e-06	2.51025033637385e-07
-397.83	8.01158365214818e-08	2.00403268096558e-08
-397.92	-1.9142113485302e-18	3.69209812345875e-18
-398	-2.33556706483865e-18	4.5182654397614e-18
-398.08	-0.00206607196679601	0.00235769234822122
-398.17	-0.0225874349565933	0.0257755896848458
-398.25	-0.0160218359330536	0.0182832742502864
-398.33	-0.0026940895995632	0.00307435297682499
-398.42	-3.76104775049341e-18	8.41246115765971e-18
-398.5	2.39548120740311e-20	-5.08280982949083e-20
-398.58	5.66389784439603e-19	-1.12520168973942e-18
-398.67	0.00295354336564466	0.0016465989339032
-398.75	0.100753555082997	0.0424027103707126
-398.83	0.0858729519853825	0.0359862357359944
-398.92	0.0173733382364934	0.00713147150476632
-399	4.58678491672166e-19	-1.05711764259232e-18
-399.08	-3.74124159573477e-18	8.10123796770424e-18
-399.17	1.44107919235719e-18	-2.94492407411307e-18
-399.25	-2.28306806332197e-18	4.56015944945022e-18
-399.33	8.7259811334237e-06	3.70432674670869e-06
-399.42	2.88619885891337e-06	1.19693828706317e-06
-399.5	2.87745593745991e-07	1.14900342939911e-07
-399.58	3.43909756603207e-18	-7.1235425369153e-18
-399.67	5.41775952563231e-19	-1.17632377804067e-18
-399.75	-2.94880449307325e-20	5.68563417987762e-20
-399.83	5.28798133253926e-10	2.33513647021011e-10
-399.92	3.87854520523766e-10	1.62263513454245e-10
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/out3.ibd
Binary file test-data/out3.ibd has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/out3.imzml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out3.imzml	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,151 @@
+<?xml version="1.0"?>
+<mzML version="1.1" xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0_idx.xsd">
+	<cvList count="3">
+		<cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="1.3.1" URI="http://psidev.info/ms/mzML/psi-ms.obo" />
+		<cv id="UO" fullName="Unit Ontology" version="1.15" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo" />
+		<cv id="IMS" fullName="Imaging MS Ontology" version="0.9.1" URI="http://www.maldi-msi.org/download/imzml/imagingMS.obo" />
+	</cvList>
+	<fileDescription>
+		<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="{AEDF2DEE-A321-4DAF-B971-943AE2AF79A6}" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="8311A159EC925605745E409F14BB6C570FF59ACA" />
+			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
+		</fileContent>
+	</fileDescription>
+	<referenceableParamGroupList count="4">
+		<referenceableParamGroup id="spectrum1">
+			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
+			<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="0" />
+			<cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="scan1">
+			<cvParam cvRef="MS" accession="MS:1000093" name="increasing m/z scan" value="" />
+			<cvParam cvRef="MS" accession="MS:1000095" name="linear" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="mzArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" value="" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="intensityArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" value="" unitCvRef="MS" unitAccession="MS:1000131" unitName="number of counts" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+	</referenceableParamGroupList>
+	<sampleList count="1">
+		<sample id="sample1" name="Sample1">
+			<cvParam cvRef="MS" accession="MS:1000001" name="sample number" value="1" />
+		</sample>
+	</sampleList>
+	<softwareList count="1">
+		<software id="Cardinal" version="1.12.1">
+			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
+		</software>
+	</softwareList>
+	<scanSettingsList count="1">
+		<scanSettings id="scansettings1">
+			<cvParam cvRef="IMS" accession="IMS:1000042" name="max count of pixel x" value="3" />
+			<cvParam cvRef="IMS" accession="IMS:1000043" name="max count of pixel y" value="2" />
+		</scanSettings>
+	</scanSettingsList>
+	<instrumentConfigurationList count="1">
+		<instrumentConfiguration id="IC1" />
+	</instrumentConfigurationList>
+	<dataProcessingList count="1">
+		<dataProcessing id="CardinalWriteImzML">
+			<processingMethod order="1" softwareRef="Cardinal">
+				<cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" value="" />
+			</processingMethod>
+		</dataProcessing>
+	</dataProcessingList>
+	<run defaultInstrumentConfigurationRef="IC1" id="Experiment01" sampleRef="sample1">
+		<spectrumList count="3" defaultDataProcessingRef="CardinalWriteImzML">
+			<spectrum id="Spectrum=1" defaultArrayLength="0" index="1">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="600" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="2400" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="2416" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="600" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="2400" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=2" defaultArrayLength="0" index="2">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<referenceableParamGroupRef ref="scan1" />
+						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="600" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="2400" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="4816" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="600" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="2400" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=3" defaultArrayLength="0" index="3">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="600" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="2400" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="7216" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="600" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="2400" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+		</spectrumList>
+	</run>
+</mzML>
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/out3.imzml.txt
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out3.imzml.txt	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,4 @@
+imzML file:
+total 24
+-rw-r--r-- 1 meli meli 9616 Feb 12 19:18 ibd
+-rw-r--r-- 1 meli meli 8282 Feb 12 19:18 imzml
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/out4.ibd
Binary file test-data/out4.ibd has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/out4.imzml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out4.imzml	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,205 @@
+<?xml version="1.0"?>
+<mzML version="1.1" xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0_idx.xsd">
+	<cvList count="3">
+		<cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="1.3.1" URI="http://psidev.info/ms/mzML/psi-ms.obo" />
+		<cv id="UO" fullName="Unit Ontology" version="1.15" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo" />
+		<cv id="IMS" fullName="Imaging MS Ontology" version="0.9.1" URI="http://www.maldi-msi.org/download/imzml/imagingMS.obo" />
+	</cvList>
+	<fileDescription>
+		<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="{2567A8C4-D2AF-4C81-874C-82E9134A080C}" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="EA722C9CF5A229ACF6AEAD177908D73A1C8CB44E" />
+			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
+		</fileContent>
+	</fileDescription>
+	<referenceableParamGroupList count="4">
+		<referenceableParamGroup id="spectrum1">
+			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
+			<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="0" />
+			<cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="scan1">
+			<cvParam cvRef="MS" accession="MS:1000093" name="increasing m/z scan" value="" />
+			<cvParam cvRef="MS" accession="MS:1000095" name="linear" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="mzArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" value="" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="intensityArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" value="" unitCvRef="MS" unitAccession="MS:1000131" unitName="number of counts" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+	</referenceableParamGroupList>
+	<sampleList count="1">
+		<sample id="sample1" name="Sample1">
+			<cvParam cvRef="MS" accession="MS:1000001" name="sample number" value="1" />
+		</sample>
+	</sampleList>
+	<softwareList count="1">
+		<software id="Cardinal" version="1.12.1">
+			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
+		</software>
+	</softwareList>
+	<scanSettingsList count="1">
+		<scanSettings id="scansettings1">
+			<cvParam cvRef="IMS" accession="IMS:1000042" name="max count of pixel x" value="3" />
+			<cvParam cvRef="IMS" accession="IMS:1000043" name="max count of pixel y" value="3" />
+		</scanSettings>
+	</scanSettingsList>
+	<instrumentConfigurationList count="1">
+		<instrumentConfiguration id="IC1" />
+	</instrumentConfigurationList>
+	<dataProcessingList count="1">
+		<dataProcessing id="CardinalWriteImzML">
+			<processingMethod order="1" softwareRef="Cardinal">
+				<cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" value="" />
+			</processingMethod>
+		</dataProcessing>
+	</dataProcessingList>
+	<run defaultInstrumentConfigurationRef="IC1" id="Experiment01" sampleRef="sample1">
+		<spectrumList count="5" defaultDataProcessingRef="CardinalWriteImzML">
+			<spectrum id="Spectrum=1" defaultArrayLength="0" index="1">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1199" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4796" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="4812" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1199" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4796" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=2" defaultArrayLength="0" index="2">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1199" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4796" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="9608" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1199" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4796" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=3" defaultArrayLength="0" index="3">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1199" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4796" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="14404" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1199" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4796" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=4" defaultArrayLength="0" index="4">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1199" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4796" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="19200" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1199" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4796" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=5" defaultArrayLength="0" index="5">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1199" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4796" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="23996" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1199" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4796" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+		</spectrumList>
+	</run>
+</mzML>
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/out4.imzml.txt
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out4.imzml.txt	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,4 @@
+imzML file:
+total 44
+-rw-r--r-- 1 meli meli 28792 Feb 12 00:49 ibd
+-rw-r--r-- 1 meli meli 11141 Feb 12 00:49 imzml
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/out5.ibd
Binary file test-data/out5.ibd has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/out5.imzml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out5.imzml	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,232 @@
+<?xml version="1.0"?>
+<mzML version="1.1" xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0_idx.xsd">
+	<cvList count="3">
+		<cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="1.3.1" URI="http://psidev.info/ms/mzML/psi-ms.obo" />
+		<cv id="UO" fullName="Unit Ontology" version="1.15" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo" />
+		<cv id="IMS" fullName="Imaging MS Ontology" version="0.9.1" URI="http://www.maldi-msi.org/download/imzml/imagingMS.obo" />
+	</cvList>
+	<fileDescription>
+		<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="{CC0B2B92-FB40-42C8-822F-834AA528954C}" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="0B644915E88274BE83FBB110D4CC6D0CDFABAAAC" />
+			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
+		</fileContent>
+	</fileDescription>
+	<referenceableParamGroupList count="4">
+		<referenceableParamGroup id="spectrum1">
+			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
+			<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="0" />
+			<cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="scan1">
+			<cvParam cvRef="MS" accession="MS:1000093" name="increasing m/z scan" value="" />
+			<cvParam cvRef="MS" accession="MS:1000095" name="linear" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="mzArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" value="" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="intensityArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" value="" unitCvRef="MS" unitAccession="MS:1000131" unitName="number of counts" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+	</referenceableParamGroupList>
+	<sampleList count="1">
+		<sample id="sample1" name="Sample1">
+			<cvParam cvRef="MS" accession="MS:1000001" name="sample number" value="1" />
+		</sample>
+	</sampleList>
+	<softwareList count="1">
+		<software id="Cardinal" version="1.12.1">
+			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
+		</software>
+	</softwareList>
+	<scanSettingsList count="1">
+		<scanSettings id="scansettings1">
+			<cvParam cvRef="IMS" accession="IMS:1000042" name="max count of pixel x" value="3" />
+			<cvParam cvRef="IMS" accession="IMS:1000043" name="max count of pixel y" value="3" />
+		</scanSettings>
+	</scanSettingsList>
+	<instrumentConfigurationList count="1">
+		<instrumentConfiguration id="IC1" />
+	</instrumentConfigurationList>
+	<dataProcessingList count="1">
+		<dataProcessing id="CardinalWriteImzML">
+			<processingMethod order="1" softwareRef="Cardinal">
+				<cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" value="" />
+			</processingMethod>
+		</dataProcessing>
+	</dataProcessingList>
+	<run defaultInstrumentConfigurationRef="IC1" id="Experiment01" sampleRef="sample1">
+		<spectrumList count="6" defaultDataProcessingRef="CardinalWriteImzML">
+			<spectrum id="Spectrum=1" defaultArrayLength="0" index="1">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="13" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="52" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="68" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="13" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="52" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=2" defaultArrayLength="0" index="2">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<referenceableParamGroupRef ref="scan1" />
+						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="13" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="52" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="120" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="13" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="52" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=3" defaultArrayLength="0" index="3">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="13" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="52" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="172" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="13" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="52" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=4" defaultArrayLength="0" index="4">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="13" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="52" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="224" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="13" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="52" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=5" defaultArrayLength="0" index="5">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<referenceableParamGroupRef ref="scan1" />
+						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="13" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="52" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="276" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="13" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="52" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=6" defaultArrayLength="0" index="6">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="13" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="52" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="328" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="13" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="52" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+		</spectrumList>
+	</run>
+</mzML>
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/out5.imzml.txt
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out5.imzml.txt	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,4 @@
+imzML file:
+total 20
+-rw-r--r-- 1 meli meli   380 Feb 12 00:50 ibd
+-rw-r--r-- 1 meli meli 12508 Feb 12 00:50 imzml
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/out6.ibd
Binary file test-data/out6.ibd has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/out6.imzml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out6.imzml	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,313 @@
+<?xml version="1.0"?>
+<mzML version="1.1" xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0_idx.xsd">
+	<cvList count="3">
+		<cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="1.3.1" URI="http://psidev.info/ms/mzML/psi-ms.obo" />
+		<cv id="UO" fullName="Unit Ontology" version="1.15" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo" />
+		<cv id="IMS" fullName="Imaging MS Ontology" version="0.9.1" URI="http://www.maldi-msi.org/download/imzml/imagingMS.obo" />
+	</cvList>
+	<fileDescription>
+		<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="{24BF18EC-E1DE-4B67-BC12-C3EB475CFC0A}" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="DA0417F6AA4EDD71F808B6EA0D7A0706737464EB" />
+			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
+		</fileContent>
+	</fileDescription>
+	<referenceableParamGroupList count="4">
+		<referenceableParamGroup id="spectrum1">
+			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
+			<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="0" />
+			<cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="scan1">
+			<cvParam cvRef="MS" accession="MS:1000093" name="increasing m/z scan" value="" />
+			<cvParam cvRef="MS" accession="MS:1000095" name="linear" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="mzArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" value="" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="intensityArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" value="" unitCvRef="MS" unitAccession="MS:1000131" unitName="number of counts" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+	</referenceableParamGroupList>
+	<sampleList count="1">
+		<sample id="sample1" name="Sample1">
+			<cvParam cvRef="MS" accession="MS:1000001" name="sample number" value="1" />
+		</sample>
+	</sampleList>
+	<softwareList count="1">
+		<software id="Cardinal" version="1.12.1">
+			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
+		</software>
+	</softwareList>
+	<scanSettingsList count="1">
+		<scanSettings id="scansettings1">
+			<cvParam cvRef="IMS" accession="IMS:1000042" name="max count of pixel x" value="3" />
+			<cvParam cvRef="IMS" accession="IMS:1000043" name="max count of pixel y" value="3" />
+		</scanSettings>
+	</scanSettingsList>
+	<instrumentConfigurationList count="1">
+		<instrumentConfiguration id="IC1" />
+	</instrumentConfigurationList>
+	<dataProcessingList count="1">
+		<dataProcessing id="CardinalWriteImzML">
+			<processingMethod order="1" softwareRef="Cardinal">
+				<cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" value="" />
+			</processingMethod>
+		</dataProcessing>
+	</dataProcessingList>
+	<run defaultInstrumentConfigurationRef="IC1" id="Experiment01" sampleRef="sample1">
+		<spectrumList count="9" defaultDataProcessingRef="CardinalWriteImzML">
+			<spectrum id="Spectrum=1" defaultArrayLength="0" index="1">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="3672" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="14688" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="14704" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="3672" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="14688" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=2" defaultArrayLength="0" index="2">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<referenceableParamGroupRef ref="scan1" />
+						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="3672" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="14688" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="29392" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="3672" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="14688" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=3" defaultArrayLength="0" index="3">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="3672" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="14688" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="44080" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="3672" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="14688" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=4" defaultArrayLength="0" index="4">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="3672" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="14688" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="58768" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="3672" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="14688" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=5" defaultArrayLength="0" index="5">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<referenceableParamGroupRef ref="scan1" />
+						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="3672" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="14688" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="73456" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="3672" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="14688" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=6" defaultArrayLength="0" index="6">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="3672" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="14688" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="88144" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="3672" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="14688" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=7" defaultArrayLength="0" index="7">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="3672" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="14688" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="102832" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="3672" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="14688" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=8" defaultArrayLength="0" index="8">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<referenceableParamGroupRef ref="scan1" />
+						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="3672" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="14688" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="117520" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="3672" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="14688" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=9" defaultArrayLength="0" index="9">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="3672" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="14688" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="132208" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="3672" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="14688" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+		</spectrumList>
+	</run>
+</mzML>
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/out6.imzml.txt
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out6.imzml.txt	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,4 @@
+imzML file:
+total 164
+-rw-r--r-- 1 meli meli 146896 Feb 12 00:51 ibd
+-rw-r--r-- 1 meli meli  16868 Feb 12 00:51 imzml
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/out7.ibd
Binary file test-data/out7.ibd has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/out7.imzml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out7.imzml	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,313 @@
+<?xml version="1.0"?>
+<mzML version="1.1" xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0_idx.xsd">
+	<cvList count="3">
+		<cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="1.3.1" URI="http://psidev.info/ms/mzML/psi-ms.obo" />
+		<cv id="UO" fullName="Unit Ontology" version="1.15" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo" />
+		<cv id="IMS" fullName="Imaging MS Ontology" version="0.9.1" URI="http://www.maldi-msi.org/download/imzml/imagingMS.obo" />
+	</cvList>
+	<fileDescription>
+		<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="{B095BB77-684D-4BFF-82D3-B76D0EB1C0CD}" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="628A551B81DCF301B65E3A5AB1182F0BF319533C" />
+			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
+		</fileContent>
+	</fileDescription>
+	<referenceableParamGroupList count="4">
+		<referenceableParamGroup id="spectrum1">
+			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
+			<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="0" />
+			<cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="scan1">
+			<cvParam cvRef="MS" accession="MS:1000093" name="increasing m/z scan" value="" />
+			<cvParam cvRef="MS" accession="MS:1000095" name="linear" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="mzArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" value="" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="intensityArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" value="" unitCvRef="MS" unitAccession="MS:1000131" unitName="number of counts" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+	</referenceableParamGroupList>
+	<sampleList count="1">
+		<sample id="sample1" name="Sample1">
+			<cvParam cvRef="MS" accession="MS:1000001" name="sample number" value="1" />
+		</sample>
+	</sampleList>
+	<softwareList count="1">
+		<software id="Cardinal" version="1.12.1">
+			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
+		</software>
+	</softwareList>
+	<scanSettingsList count="1">
+		<scanSettings id="scansettings1">
+			<cvParam cvRef="IMS" accession="IMS:1000042" name="max count of pixel x" value="3" />
+			<cvParam cvRef="IMS" accession="IMS:1000043" name="max count of pixel y" value="3" />
+		</scanSettings>
+	</scanSettingsList>
+	<instrumentConfigurationList count="1">
+		<instrumentConfiguration id="IC1" />
+	</instrumentConfigurationList>
+	<dataProcessingList count="1">
+		<dataProcessing id="CardinalWriteImzML">
+			<processingMethod order="1" softwareRef="Cardinal">
+				<cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" value="" />
+			</processingMethod>
+		</dataProcessing>
+	</dataProcessingList>
+	<run defaultInstrumentConfigurationRef="IC1" id="Experiment01" sampleRef="sample1">
+		<spectrumList count="9" defaultDataProcessingRef="CardinalWriteImzML">
+			<spectrum id="Spectrum=1" defaultArrayLength="0" index="1">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="9596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="9612" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="9596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=2" defaultArrayLength="0" index="2">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<referenceableParamGroupRef ref="scan1" />
+						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="9596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="19208" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="9596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=3" defaultArrayLength="0" index="3">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="9596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="28804" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="9596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=4" defaultArrayLength="0" index="4">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="9596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="38400" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="9596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=5" defaultArrayLength="0" index="5">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<referenceableParamGroupRef ref="scan1" />
+						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="9596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="47996" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="9596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=6" defaultArrayLength="0" index="6">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="9596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="57592" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="9596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=7" defaultArrayLength="0" index="7">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="9596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="67188" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="9596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=8" defaultArrayLength="0" index="8">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<referenceableParamGroupRef ref="scan1" />
+						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="9596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="76784" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="9596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=9" defaultArrayLength="0" index="9">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="9596" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="86380" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2399" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="9596" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+		</spectrumList>
+	</run>
+</mzML>
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/out7.imzml.txt
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/out7.imzml.txt	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,4 @@
+imzML file:
+total 116
+-rw-r--r-- 1 meli meli 95976 Feb 12 00:51 ibd
+-rw-r--r-- 1 meli meli 16846 Feb 12 00:51 imzml
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/pca_imzml.pdf
Binary file test-data/pca_imzml.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/pixel_out2.tabular
--- a/test-data/pixel_out2.tabular	Thu Oct 25 07:29:29 2018 -0400
+++ b/test-data/pixel_out2.tabular	Fri Feb 15 10:22:14 2019 -0500
@@ -1,10 +1,10 @@
-spectra_names	x_values	y_values	pixel_order	peaks_per_spectrum	spectrum_TIC	most_abundant_mz	annotation
-xy_1_1	1	1	1	3672	42479	1267.525390625	col1
-xy_2_1	2	1	2	3672	29179	1264.42407226562	col2
-xy_3_1	3	1	3	3672	37005	1267.525390625	col3
-xy_1_2	1	2	4	3672	42306	1264.38171386719	col1
-xy_2_2	2	2	5	3672	30350	1267.525390625	col2
-xy_3_2	3	2	6	3672	35955	1199.55615234375	col3
-xy_1_3	1	3	7	3672	43872	1199.59753417969	col1
-xy_2_3	2	3	8	3672	33204	1267.48278808594	col2
-xy_3_3	3	3	9	3672	37961	1199.55615234375	col3
+spectra_names	x_values	y_values	pixel_order	peaks_per_spectrum	median_intensity	spectrum_TIC	maximum_intensity	most_abundant_mz	annotation
+xy_1_1	1	1	1	3672	11	42479	43	1267.525390625	col1
+xy_2_1	2	1	2	3672	8	29179	20	1264.42407226562	col2
+xy_3_1	3	1	3	3672	9	37005	42	1267.525390625	col3
+xy_1_2	1	2	4	3672	11	42306	49	1264.38171386719	col1
+xy_2_2	2	2	5	3672	8	30350	21	1267.525390625	col2
+xy_3_2	3	2	6	3672	9	35955	39	1199.55615234375	col3
+xy_1_3	1	3	7	3672	11	43872	84	1199.59753417969	col1
+xy_2_3	2	3	8	3672	9	33204	26	1267.48278808594	col2
+xy_3_3	3	3	9	3672	10	37961	47	1199.55615234375	col3
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/pixel_out3.tabular
--- a/test-data/pixel_out3.tabular	Thu Oct 25 07:29:29 2018 -0400
+++ b/test-data/pixel_out3.tabular	Fri Feb 15 10:22:14 2019 -0500
@@ -1,10 +1,10 @@
-spectra_names	x_values	y_values	pixel_order	peaks_per_spectrum	spectrum_TIC	most_abundant_mz	input m/z count
-xy_1_1	1	1	1	241	22.92	329.083343505859	0
-xy_2_1	2	1	2	332	29.26	328.916687011719	0
-xy_3_1	3	1	3	415	24.43	328.916687011719	0
-xy_1_2	1	2	4	343	39.62	329	0
-xy_2_2	2	2	5	301	18.34	328.916687011719	0
-xy_3_2	3	2	6	194	10.79	345.083343505859	0
-xy_1_3	1	3	7	308	14.68	328.916687011719	0
-xy_2_3	2	3	8	367	24.87	329	0
-xy_3_3	3	3	9	323	35.18	329.083343505859	0
+spectra_names	x_values	y_values	pixel_order	peaks_per_spectrum	median_intensity	spectrum_TIC	maximum_intensity	most_abundant_mz	m/z count
+xy_1_1	1	1	1	241	0	22.92	2.48	329.083343505859	0
+xy_2_1	2	1	2	332	0	29.26	2.02	328.916687011719	0
+xy_3_1	3	1	3	415	0	24.43	1.43	328.916687011719	0
+xy_1_2	1	2	4	343	0	39.62	2.59	329	0
+xy_2_2	2	2	5	301	0	18.34	2.38	328.916687011719	0
+xy_3_2	3	2	6	194	0	10.79	1.06	345.083343505859	0
+xy_1_3	1	3	7	308	0	14.68	0.74	328.916687011719	0
+xy_2_3	2	3	8	367	0	24.87	1.33	329	0
+xy_3_3	3	3	9	323	0	35.18	1.73	329.083343505859	0
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessed.rdata
Binary file test-data/preprocessed.rdata has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results1.RData
Binary file test-data/preprocessing_results1.RData has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results1.ibd
Binary file test-data/preprocessing_results1.ibd has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results1.imzml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/preprocessing_results1.imzml	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,313 @@
+<?xml version="1.0"?>
+<mzML version="1.1" xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0_idx.xsd">
+	<cvList count="3">
+		<cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="1.3.1" URI="http://psidev.info/ms/mzML/psi-ms.obo" />
+		<cv id="UO" fullName="Unit Ontology" version="1.15" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo" />
+		<cv id="IMS" fullName="Imaging MS Ontology" version="0.9.1" URI="http://www.maldi-msi.org/download/imzml/imagingMS.obo" />
+	</cvList>
+	<fileDescription>
+		<fileContent>
+			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
+			<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" value="" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="{002DF5BA-0549-44DF-A8BB-27DA3E197EB7}" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="0379019A6F9D0B55F9217420030633F7163AF9D3" />
+			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
+		</fileContent>
+	</fileDescription>
+	<referenceableParamGroupList count="4">
+		<referenceableParamGroup id="spectrum1">
+			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
+			<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="0" />
+			<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="scan1">
+			<cvParam cvRef="MS" accession="MS:1000093" name="increasing m/z scan" value="" />
+			<cvParam cvRef="MS" accession="MS:1000095" name="linear" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="mzArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" value="" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="intensityArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" value="" unitCvRef="MS" unitAccession="MS:1000131" unitName="number of counts" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+	</referenceableParamGroupList>
+	<sampleList count="1">
+		<sample id="sample1" name="Sample1">
+			<cvParam cvRef="MS" accession="MS:1000001" name="sample number" value="1" />
+		</sample>
+	</sampleList>
+	<softwareList count="1">
+		<software id="Cardinal" version="1.12.1">
+			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
+		</software>
+	</softwareList>
+	<scanSettingsList count="1">
+		<scanSettings id="scansettings1">
+			<cvParam cvRef="IMS" accession="IMS:1000042" name="max count of pixel x" value="3" />
+			<cvParam cvRef="IMS" accession="IMS:1000043" name="max count of pixel y" value="3" />
+		</scanSettings>
+	</scanSettingsList>
+	<instrumentConfigurationList count="1">
+		<instrumentConfiguration id="IC1" />
+	</instrumentConfigurationList>
+	<dataProcessingList count="1">
+		<dataProcessing id="CardinalWriteImzML">
+			<processingMethod order="1" softwareRef="Cardinal">
+				<cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" value="" />
+			</processingMethod>
+		</dataProcessing>
+	</dataProcessingList>
+	<run defaultInstrumentConfigurationRef="IC1" id="Experiment01" sampleRef="sample1">
+		<spectrumList count="9" defaultDataProcessingRef="CardinalWriteImzML">
+			<spectrum id="Spectrum=1" defaultArrayLength="0" index="1">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="24" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=2" defaultArrayLength="0" index="2">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<referenceableParamGroupRef ref="scan1" />
+						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="32" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=3" defaultArrayLength="0" index="3">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="40" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=4" defaultArrayLength="0" index="4">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="48" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=5" defaultArrayLength="0" index="5">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<referenceableParamGroupRef ref="scan1" />
+						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="56" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=6" defaultArrayLength="0" index="6">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="64" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=7" defaultArrayLength="0" index="7">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="72" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=8" defaultArrayLength="0" index="8">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<referenceableParamGroupRef ref="scan1" />
+						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="80" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=9" defaultArrayLength="0" index="9">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="88" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="8" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+		</spectrumList>
+	</run>
+</mzML>
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results1.imzml.txt
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/preprocessing_results1.imzml.txt	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,4 @@
+imzML file:
+total 24
+-rw-r--r-- 1 meli meli    96 Feb 12 21:24 ibd
+-rw-r--r-- 1 meli meli 16714 Feb 12 21:24 imzml
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results1.pdf
Binary file test-data/preprocessing_results1.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results1.txt
--- a/test-data/preprocessing_results1.txt	Thu Oct 25 07:29:29 2018 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,3 +0,0 @@
-mz	x = 1, y = 1	x = 2, y = 1	x = 3, y = 1	x = 1, y = 2	x = 2, y = 2	x = 3, y = 2	x = 1, y = 3	x = 2, y = 3	x = 3, y = 3
-329	8.48069807321137	6.00276368862812	0	0	7.22240715797167	6.68463797360356	0	0	0
-345	0	0	4.70593890744759	0	0	0	5.23000350586712	4.17949067812964	5.08555910047608
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results2.RData
Binary file test-data/preprocessing_results2.RData has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results2.ibd
Binary file test-data/preprocessing_results2.ibd has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results2.imzml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/preprocessing_results2.imzml	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,394 @@
+<?xml version="1.0"?>
+<mzML version="1.1" xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0_idx.xsd">
+	<cvList count="3">
+		<cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="1.3.1" URI="http://psidev.info/ms/mzML/psi-ms.obo" />
+		<cv id="UO" fullName="Unit Ontology" version="1.15" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo" />
+		<cv id="IMS" fullName="Imaging MS Ontology" version="0.9.1" URI="http://www.maldi-msi.org/download/imzml/imagingMS.obo" />
+	</cvList>
+	<fileDescription>
+		<fileContent>
+			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
+			<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" value="" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="{84BEACDD-B841-4730-81A0-A19A28C7B48A}" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="1BC49DCCC566E7A6938CE3DE62090650C2A04798" />
+			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
+		</fileContent>
+	</fileDescription>
+	<referenceableParamGroupList count="4">
+		<referenceableParamGroup id="spectrum1">
+			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
+			<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="0" />
+			<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="scan1">
+			<cvParam cvRef="MS" accession="MS:1000093" name="increasing m/z scan" value="" />
+			<cvParam cvRef="MS" accession="MS:1000095" name="linear" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="mzArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" value="" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="intensityArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" value="" unitCvRef="MS" unitAccession="MS:1000131" unitName="number of counts" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+	</referenceableParamGroupList>
+	<sampleList count="1">
+		<sample id="sample1" name="Sample1">
+			<cvParam cvRef="MS" accession="MS:1000001" name="sample number" value="1" />
+		</sample>
+	</sampleList>
+	<softwareList count="1">
+		<software id="Cardinal" version="1.12.1">
+			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
+		</software>
+	</softwareList>
+	<scanSettingsList count="1">
+		<scanSettings id="scansettings1">
+			<cvParam cvRef="IMS" accession="IMS:1000042" name="max count of pixel x" value="9" />
+			<cvParam cvRef="IMS" accession="IMS:1000043" name="max count of pixel y" value="3" />
+		</scanSettings>
+	</scanSettingsList>
+	<instrumentConfigurationList count="1">
+		<instrumentConfiguration id="IC1" />
+	</instrumentConfigurationList>
+	<dataProcessingList count="1">
+		<dataProcessing id="CardinalWriteImzML">
+			<processingMethod order="1" softwareRef="Cardinal">
+				<cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" value="" />
+			</processingMethod>
+		</dataProcessing>
+	</dataProcessingList>
+	<run defaultInstrumentConfigurationRef="IC1" id="Experiment01" sampleRef="sample1">
+		<spectrumList count="12" defaultDataProcessingRef="CardinalWriteImzML">
+			<spectrum id="Spectrum=1" defaultArrayLength="0" index="1">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="4224" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=2" defaultArrayLength="0" index="2">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="8432" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=3" defaultArrayLength="0" index="3">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="12640" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=4" defaultArrayLength="0" index="4">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16848" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=5" defaultArrayLength="0" index="5">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="21056" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=6" defaultArrayLength="0" index="6">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="25264" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=7" defaultArrayLength="0" index="7">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="29472" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=8" defaultArrayLength="0" index="8">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="33680" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=9" defaultArrayLength="0" index="9">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="37888" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=10" defaultArrayLength="0" index="10">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="42096" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=11" defaultArrayLength="0" index="11">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="46304" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=12" defaultArrayLength="0" index="12">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="50512" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="1052" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="4208" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+		</spectrumList>
+	</run>
+</mzML>
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results2.imzml.txt
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/preprocessing_results2.imzml.txt	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,4 @@
+imzML file:
+total 80
+-rw-r--r-- 1 meli meli 54720 Feb 12 21:25 ibd
+-rw-r--r-- 1 meli meli 21132 Feb 12 21:25 imzml
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results2.pdf
Binary file test-data/preprocessing_results2.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results2.txt
--- a/test-data/preprocessing_results2.txt	Thu Oct 25 07:29:29 2018 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,297 +0,0 @@
-	x = 1, y = 1	x = 2, y = 1	x = 3, y = 1	x = 1, y = 2	x = 2, y = 2	x = 3, y = 2	x = 1, y = 3	x = 2, y = 3	x = 3, y = 3
-200.833343505859	0	0	0	0	29.7300018610011	0	20.3366320492341	0	0
-201.333343505859	0	0	0	0	0	0	0	0	0
-202	0	0	0	0	0	0	0	0	23.1435050872708
-202.833343505859	0	0	0	0	0	0	0	32.8864858064308	8.10338356295316
-203.833343505859	51.2049601068229	0	11.3700059373061	0	0	0	0	0	0
-204.16667175293	0	0	0	15.6578509107164	17.287114514836	0	29.3801156200759	0	0
-205.083343505859	28.0632538418884	0	0	14.0803616432178	0	0	0	0	0
-205.66667175293	0	0	0	0	0	0	0	0	0
-206.16667175293	0	0	0	0	0	0	0	0	0
-206.75	0	0	0	0	0	0	0	0	0
-207.25	0	0	0	0	0	0	0	0	0
-207.833343505859	0	0	0	0	0	0	0	0	0
-208.333343505859	0	0	0	0	0	0	0	0	0
-208.91667175293	0	0	0	0	0	0	0	0	0
-210.333343505859	0	0	16.0744032361685	0	0	0	0	0	0
-210.91667175293	0	15.9820002415152	0	0	0	0	0	0	0
-211.41667175293	0	0	0	0	0	0	0	0	0
-212	0	0	0	0	0	0	0	0	0
-212.5	0	0	0	0	0	0	0	0	0
-213.16667175293	0	15.2652007909183	0	10.8255187125352	0	0	0	19.8092361623607	26.1478463765446
-213.75	0	0	0	0	0	0	0	0	0
-214.25	0	0	0	0	0	0	0	0	0
-214.833343505859	0	0	20.2607669942264	0	0	0	0	0	22.2161013291355
-215.583343505859	0	0	0	0	0	0	0	0	0
-216.16667175293	0	18.3609620294097	0	0	0	0	0	0	0
-217	37.5783693521794	0	0	0	0	0	0	0	17.69680049
-217.91667175293	0	0	0	0	0	0	0	21.5182960927257	0
-218.5	0	0	0	0	0	0	0	0	0
-219	0	0	0	0	0	0	0	0	0
-219.583343505859	0	0	0	0	0	0	0	0	0
-220.16667175293	0	18.6457852489373	32.9506894838222	24.0912426231137	31.7570178011101	0	0	26.1970193149565	0
-220.75	0	0	0	0	0	0	0	0	0
-221.25	0	0	0	0	0	0	0	0	0
-222.16667175293	0	0	0	0	14.9277079269749	0	0	0	9.24959754459775
-222.833343505859	0	0	0	0	0	0	0	26.6440210634237	0
-223.083343505859	0	0	0	0	0	0	23.5238209819287	0	0
-224.083343505859	0	0	0	0	32.4650140432206	0	0	0	0
-225	20.8388438079399	0	0	0	0	0	0	0	0
-225.75	0	0	0	0	0	32.071221564219	0	0	0
-226.333343505859	30.367702170641	0	0	15.9340302645031	0	0	0	0	15.166781328744
-227.25	61.00694174083	18.2774565189601	33.1378572944533	14.1126101567404	60.3708882185737	69.1182306806	88.3890204657392	17.9301928152478	18.5442887505179
-228.25	0	0	0	19.7973152451708	29.1284464743225	0	48.1255937132277	0	11.2418187281387
-228.833343505859	0	0	0	0	39.2881990234499	0	0	23.571813759223	9.49534330127652
-230.16667175293	0	0	0	0	0	0	0	13.7350515954528	0
-230.66667175293	0	0	0	0	0	0	0	0	0
-232	0	31.5564252752125	39.7840997448739	19.5226243226405	0	0	17.545727945806	16.2769262883882	0
-233.25	0	0	23.2862438784232	0	0	0	28.5339722091309	29.9587504979069	0
-233.833343505859	0	0	0	0	0	0	0	0	0
-234.333343505859	0	0	0	0	0	0	0	0	0
-235.25	0	0	0	0	0	0	0	0	13.9555220480511
-236	0	22.7227304002729	0	0	0	0	0	0	0
-236.583343505859	0	0	0	0	0	0	0	0	0
-237.083343505859	0	18.0553170060993	0	0	0	0	0	0	0
-237.91667175293	0	0	0	0	0	0	0	17.1121940150021	0
-238.41667175293	0	0	0	0	0	0	0	0	0
-239	0	0	0	0	0	0	0	0	0
-239.583343505859	0	0	0	0	0	0	0	0	0
-240.083343505859	0	0	0	0	28.5240458569983	0	0	25.0985019862697	0
-241.333343505859	32.9293862937878	18.5131385791316	0	33.5594440580247	29.597702335892	0	52.7104324295036	24.0717290213301	31.8650142730283
-242.083343505859	0	17.787078739077	0	0	13.9279312472109	43.8891095673046	30.2546875982475	36.1208669086842	0
-243.083343505859	0	0	0	0	0	0	15.5592808318967	0	12.3958830399374
-243.66667175293	0	0	0	0	0	0	0	0	0
-244.16667175293	0	0	0	0	0	0	0	0	0
-244.833343505859	0	0	0	0	0	0	0	0	12.8490140044155
-245.333343505859	0	0	0	0	0	0	0	0	0
-246.083343505859	0	0	0	0	0	0	0	0	0
-246.66667175293	0	0	0	0	0	0	0	0	0
-247.66667175293	0	0	0	0	21.7950679804068	0	0	22.4977174800829	0
-248.16667175293	0	0	0	0	0	33.5978649704311	0	25.893190934143	0
-248.5	0	0	0	18.158696915579	0	0	0	0	0
-249.25	18.7903925680504	0	0	0	0	0	0	0	0
-249.833343505859	0	0	0	0	0	0	0	0	0
-250.583343505859	0	0	0	0	0	0	0	0	0
-251.16667175293	0	0	0	0	32.4071326541188	0	0	0	11.9615597726954
-251.75	0	0	0	0	0	0	0	0	0
-252.25	0	0	0	0	0	0	0	0	0
-253.16667175293	0	0	0	0	0	0	0	0	0
-253.66667175293	0	0	0	0	0	0	0	0	0
-254.16667175293	0	0	0	89.6617437279874	0	49.9875408969332	0	0	0
-255.25	131.915064270059	36.0118629316409	89.3729946550775	26.789729878941	63.0400919549187	136.212673794202	82.6823810888252	148.891162874674	17.9302301290777
-256.166656494141	0	0	0	0	19.5386428323032	38.2788095288529	45.5296112948813	0	21.6714253192929
-256.583343505859	0	0	24.9310967257321	0	21.3808168280601	32.1017447798208	0	0	0
-257	0	12.6889467145373	0	0	0	0	0	0	0
-257.583343505859	0	0	0	0	0	0	0	0	0
-258.083343505859	0	0	0	0	0	0	0	0	0
-259	0	0	0	0	0	19.760653114658	0	24.4679756860101	0
-259.25	0	19.6731187142247	0	0	0	19.2981102447311	0	0	0
-259.916656494141	50.6819428878362	0	0	0	0	0	0	0	0
-260.416656494141	0	0	0	0	0	0	0	0	0
-261.166656494141	0	0	0	26.1920356727312	0	23.9073605774917	19.1633388735779	16.2625803907316	7.66522197966506
-261.833343505859	0	0	0	0	0	58.433484150406	0	0	0
-263.083343505859	0	0	0	0	15.6759517880223	0	0	0	14.600736346103
-263.916656494141	0	0	0	0	0	0	0	21.0702768625085	0
-264.666656494141	0	0	0	0	0	0	0	0	0
-265.166656494141	0	0	24.1516815243633	0	0	0	0	0	0
-266.083343505859	0	0	0	0	20.677660067984	0	0	0	0
-266.666656494141	0	0	0	0	0	0	0	0	0
-267.25	0	0	0	0	0	0	0	0	0
-267.75	0	0	0	0	0	0	0	0	0
-268.25	0	0	0	0	0	0	0	0	0
-269.166656494141	0	18.1924229412806	0	0	0	60.5791844609723	31.4346219378178	0	17.9618431763256
-269.5	0	0	16.6096210009248	0	0	0	0	0	11.33617069307
-270.083343505859	0	0	0	0	0	0	0	0	0
-270.583343505859	0	0	0	0	0	0	0	0	0
-271.166687011719	0	0	39.4046653972178	0	0	0	0	0	0
-271.833343505859	0	0	0	0	0	0	21.1172527032363	0	0
-272.083343505859	0	0	11.5284346281119	0	0	0	0	0	0
-273.083343505859	0	11.4413580780541	31.9001105234814	0	0	32.3110728908127	20.9444923785154	21.5493813502257	28.1911995416037
-273.916687011719	0	17.0149984016732	14.0319007792838	0	0	0	20.3604439111219	0	0
-274.833343505859	0	0	0	0	0	24.3446775730628	0	0	0
-275.333343505859	0	0	0	0	0	0	0	0	0
-276	0	0	0	14.097612499202	0	0	0	0	0
-276.583343505859	0	0	0	0	0	0	0	0	0
-277.083343505859	0	0	0	0	0	0	0	0	0
-277.583343505859	0	0	0	0	0	0	0	0	0
-278.333343505859	0	0	0	0	0	17.7991855114254	0	0	0
-278.833343505859	0	0	26.9551719894119	0	0	0	0	0	0
-279.416687011719	0	0	0	0	0	0	0	0	0
-279.916687011719	0	0	0	0	0	0	0	0	0
-280.5	0	0	0	0	0	0	0	0	0
-281.083343505859	0	0	53.6475677485252	0	0	0	0	0	24.8697842602016
-281.583343505859	0	11.8334610903208	0	0	0	0	0	0	0
-282.166687011719	0	0	0	0	0	0	0	0	0
-283.416687011719	24.8961837175295	0	19.1674088531532	12.5880666932979	42.2923629949116	0	19.2009303674314	0	24.5703925252048
-284.333343505859	33.7679426908912	0	19.2572476078014	23.7758023139855	0	0	0	0	0
-284.833343505859	0	0	0	0	0	0	0	0	0
-285.583343505859	0	0	0	0	0	0	0	0	17.059425216311
-286.166687011719	0	0	0	0	0	0	0	0	0
-286.666687011719	0	0	0	0	0	0	0	0	0
-287.166687011719	0	0	0	0	0	0	0	0	0
-288	18.8508426305126	0	0	24.1447464331972	28.4721120729196	35.2390824321205	50.8844256155718	0	17.1668847042137
-289	0	40.2509493334669	21.5310289745647	40.2217420768139	18.7511077790053	45.2147888424695	0	14.1099266807434	21.4960725008078
-290.166687011719	0	0	0	11.5263443898997	16.4783123799376	0	0	23.6685236145059	22.6813736853536
-291.083343505859	0	0	0	0	0	0	0	0	23.6616392110308
-292	0	23.1882376160307	0	0	0	0	0	0	0
-292.5	0	0	0	0	0	0	0	0	0
-293.083343505859	0	0	0	0	0	0	0	0	0
-293.583343505859	0	0	0	0	0	0	0	0	0
-294.166687011719	0	0	0	27.9219664574176	0	0	0	0	0
-294.75	0	0	0	0	0	0	0	0	0
-295.25	0	0	0	0	0	0	0	0	0
-295.833343505859	0	0	0	0	0	0	0	0	0
-296.333343505859	0	0	0	0	0	0	0	0	0
-296.916687011719	0	0	0	0	0	0	0	0	0
-297.416687011719	0	0	0	0	0	0	0	0	0
-298	0	0	0	0	0	0	0	0	0
-298.916687011719	0	17.388648594888	0	0	0	0	0	0	0
-299.166687011719	0	15.540966814115	0	0	0	0	0	0	0
-300	0	0	0	0	47.3150386637789	0	0	0	0
-300.5	0	0	0	0	0	0	0	0	0
-301.083343505859	0	0	0	0	0	0	0	0	0
-301.583343505859	0	0	0	0	0	0	0	0	0
-302.166687011719	0	0	0	0	0	0	0	0	0
-302.833343505859	0	0	0	11.3526388573066	0	0	0	0	0
-303.333343505859	0	0	0	0	0	0	0	0	0
-304	21.6004094179763	0	0	0	25.5550994770839	0	0	0	21.0128999940314
-304.666687011719	0	0	24.8229112189508	0	0	0	18.3651794382246	22.762735774847	11.3742239299939
-305	0	0	0	0	0	0	47.0939734800317	0	0
-305.916687011719	0	13.641095977085	14.0328892763001	0	18.6911359408596	0	0	23.2431760792477	19.2829433556265
-307.083343505859	0	0	0	40.486491025881	27.7952080229158	0	0	13.9093994733916	49.9638795251359
-307.75	0	0	0	0	26.5867323803308	0	0	0	0
-308.25	0	18.4037245720986	0	0	0	0	0	31.447076390376	11.1373131350858
-308.833343505859	0	0	0	0	0	0	0	0	0
-309.333343505859	0	0	0	0	0	0	0	0	0
-309.833343505859	0	0	25.1713834887027	0	0	0	0	0	0
-310.416687011719	0	0	0	0	0	0	0	0	0
-310.916687011719	0	0	0	0	0	0	0	0	0
-311.5	0	17.4279156666268	0	0	0	0	0	0	0
-312.083343505859	0	0	0	0	0	0	0	0	0
-312.583343505859	0	0	0	0	0	0	0	0	0
-313.166687011719	0	0	0	0	0	0	0	16.7375093356531	0
-314	0	15.8152033971551	0	0	0	0	0	0	0
-314.75	0	0	26.1746522702503	0	0	0	0	0	0
-315.916687011719	23.0159868975955	0	0	0	0	0	0	16.5473428891037	0
-316.25	0	0	0	14.7674078101308	0	0	0	0	0
-316.833343505859	0	0	0	0	0	0	0	0	0
-317.333343505859	0	0	0	0	0	0	0	0	0
-318.416687011719	0	0	31.5571005118899	0	0	0	0	0	0
-319	0	0	0	0	0	0	0	0	0
-319.5	0	0	0	0	0	0	0	0	0
-320.083343505859	0	0	0	0	0	0	0	0	0
-320.916687011719	0	0	0	0	0	0	17.2063981455081	0	0
-321.25	0	0	0	0	0	0	0	14.6340353977952	0
-321.833343505859	0	0	0	0	0	0	0	0	0
-322.75	0	0	0	0	0	0	21.1392711376049	0	0
-323.333343505859	0	0	0	0	0	0	0	0	0
-323.833343505859	0	0	0	0	0	0	0	0	0
-324.5	0	0	0	0	0	23.767241975866	0	0	0
-325.083343505859	0	0	0	0	0	0	0	0	0
-325.833343505859	0	0	0	0	0	0	0	0	17.0992750462056
-327.083343505859	29.3531263338347	0	24.5277590042176	54.3755799110328	0	0	22.5510020682588	0	26.2633710046304
-328	33.1654860331077	0	23.5855573716755	24.6316789340459	22.1786320807712	0	0	60.6529439449451	20.9410259972161
-328.916687011719	170.839341619124	93.266293186105	74.3091416643935	108.33593358685	147.635192491855	77.1391442762394	48.8785630824543	66.2479451841757	59.4965278255317
-330.083343505859	0	13.42174899679	0	22.3112283063605	0	29.977559433679	34.1513278723624	43.8310461009907	0
-330.583343505859	0	0	0	0	0	0	0	0	0
-331.25	0	0	0	0	0	0	0	0	0
-331.75	0	0	0	0	0	0	0	0	0
-332.25	0	0	0	0	0	0	0	0	0
-332.916687011719	0	21.83569629728	0	0	0	0	0	0	0
-333.5	0	0	0	0	0	0	0	0	0
-334.166687011719	0	0	0	0	0	20.8181516027206	0	0	0
-334.916687011719	0	0	0	0	0	0	30.2348757062526	0	0
-335.333343505859	0	0	11.4905399220725	0	0	0	0	0	0
-335.916687011719	0	0	0	0	0	0	0	0	0
-337.083343505859	0	0	0	0	0	0	24.0761653316155	0	0
-337.666687011719	0	0	0	0	0	0	0	0	0
-338.166687011719	0	0	0	0	0	0	0	0	0
-338.666687011719	0	0	0	0	0	0	0	0	0
-339.416687011719	0	0	0	0	39.8603419770766	0	0	0	0
-339.916687011719	0	0	0	0	20.858069520381	0	0	0	0
-340.416687011719	0	0	0	0	0	0	0	0	0
-341	0	0	0	0	0	0	0	0	0
-341.5	0	0	0	0	0	0	0	0	0
-342.333343505859	0	0	0	0	0	0	0	0	19.6664686760846
-343	0	24.9136218471955	0	32.344625078576	0	0	30.0229321228603	0	0
-344	0	38.4142619483613	0	51.4185116656209	15.7674653573169	0	0	31.3565353900891	29.5640946328953
-345	89.440808882377	64.3979976515781	69.0676509315537	28.9295335285171	28.9161160500209	82.4933661280555	43.6333514610303	42.8223438499387	23.3642044056771
-345.5	0	17.9053906829632	0	0	26.7716187236005	0	0	22.3332379850821	58.1091304877784
-346	0	56.3824132218771	0	39.0036223920686	0	22.0938155709768	0	0	24.1426944514917
-346.916687011719	0	20.8340351852125	0	22.6652681842216	14.8696905661875	0	0	15.618325524579	0
-350.083343505859	0	14.2632499913526	0	0	0	0	0	0	0
-350.666687011719	0	0	0	0	0	0	0	0	0
-351.166687011719	0	0	0	0	0	0	0	0	0
-351.75	0	0	0	0	0	0	0	0	0
-352.25	0	0	0	0	0	0	0	0	0
-353.083343505859	0	0	0	0	0	0	16.8234524228888	0	0
-353.583343505859	0	0	0	0	0	0	0	0	0
-354.166687011719	0	0	0	0	0	0	0	0	0
-355.333343505859	0	0	0	0	0	0	18.490727196134	0	22.5833915337106
-355.916687011719	0	0	0	15.6092670198485	0	0	0	0	0
-356.416687011719	0	0	0	0	0	0	0	0	0
-356.916687011719	0	0	0	0	0	0	25.8992783836766	0	0
-357.333343505859	0	0	0	0	0	0	0	19.7877173158758	0
-357.833343505859	0	0	0	0	0	0	0	0	0
-358.416687011719	0	0	0	0	0	0	0	0	0
-358.916687011719	0	0	0	0	0	0	0	0	0
-359.416687011719	0	0	0	0	0	0	0	0	0
-359.916687011719	0	0	15.2291980667164	0	14.8664189209361	0	0	0	0
-360.916687011719	32.9744131371326	0	0	0	0	0	0	0	0
-361.5	0	0	0	0	0	0	0	0	0
-362	0	0	0	0	0	0	0	0	0
-362.5	0	0	0	0	0	0	0	0	0
-363.083343505859	0	0	0	0	0	0	0	0	0
-363.583343505859	0	0	0	0	0	0	0	0	0
-364.333343505859	57.7406498654606	0	0	0	0	0	0	0	0
-364.833343505859	0	0	0	0	0	0	0	0	0
-365.833343505859	0	0	0	23.7421226644684	46.0960367777783	0	19.4362629084055	0	0
-366.666687011719	0	0	0	0	0	0	0	0	0
-367.916687011719	0	31.1089967560267	0	0	0	0	0	0	0
-368.416687011719	0	0	0	0	0	0	0	0	0
-369.083343505859	0	23.2062449204231	0	0	0	0	0	0	0
-370.333343505859	30.8381452757664	0	49.5953209142812	0	0	0	0	19.4647918141462	0
-370.916687011719	0	0	0	0	0	0	0	0	0
-371.416687011719	0	0	0	0	0	0	0	0	0
-372	0	0	0	0	0	0	0	0	0
-372.5	0	0	0	0	0	0	0	0	0
-373.083343505859	0	0	0	0	0	0	0	0	0
-373.583343505859	0	0	0	0	0	0	0	0	0
-374.5	0	0	0	0	0	0	0	0	0
-375.083343505859	0	0	0	0	0	0	0	0	0
-376	0	0	0	0	0	0	0	0	0
-376.833343505859	0	0	0	0	0	0	0	0	12.4108436848343
-377.416687011719	0	0	0	0	0	0	0	0	0
-377.916687011719	0	0	0	0	0	0	0	0	0
-378.75	0	12.4414396381466	0	0	0	0	0	0	0
-379.5	0	0	21.5287688898373	0	0	0	0	0	0
-380.083343505859	0	0	0	0	0	0	0	0	0
-380.75	0	0	0	0	0	0	0	0	0
-381.25	0	0	0	0	0	0	0	0	0
-381.833343505859	0	0	0	0	0	0	0	0	0
-382.583343505859	0	0	0	0	20.7893695949884	0	0	0	0
-383.166687011719	0	0	0	0	36.2220726623636	0	0	0	0
-383.666687011719	0	0	0	0	0	0	0	0	0
-384.25	0	0	0	0	0	0	0	0	0
-384.75	0	0	0	0	0	0	0	0	0
-385.333343505859	0	0	0	0	0	0	0	0	0
-385.833343505859	0	0	0	0	0	0	0	0	0
-386.75	0	0	0	0	0	0	0	14.7399918416133	0
-387.166687011719	0	0	0	0	0	0	0	0	22.0763041955615
-387.5	0	0	21.1178263931554	0	0	15.3290299771848	0	0	0
-388.25	0	0	0	0	0	0	0	0	0
-389.333343505859	0	0	0	0	0	0	0	0	0
-390.166687011719	0	0	0	0	0	21.9188439739601	0	0	0
-391.083343505859	0	0	0	0	0	24.0561456663434	0	0	0
-392	0	0	0	0	0	42.9985558418334	0	0	0
-392.833343505859	0	0	41.1465765853643	0	0	0	0	0	0
-393.583343505859	0	0	0	0	0	0	0	20.4528870846676	0
-394.083343505859	0	0	0	0	0	0	0	0	0
-395.166687011719	0	0	12.4535077266748	0	0	0	0	0	10.7085862343913
-395.916687011719	0	0	0	21.3907076844532	0	0	0	0	0
-396.5	0	0	0	0	0	0	0	0	0
-397.083343505859	0	0	0	0	0	0	0	0	0
-397.666687011719	0	0	0	0	0	0	0	0	0
-398.166687011719	0	0	22.2442721127594	0	0	0	0	0	0
-398.75	0	0	12.1748320091567	26.8513023565384	0	0	0	0	0
-399.333343505859	0	0	0	0	0	0	0	0	0
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results3.RData
Binary file test-data/preprocessing_results3.RData has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results3.ibd
Binary file test-data/preprocessing_results3.ibd has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results3.imzml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/preprocessing_results3.imzml	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,313 @@
+<?xml version="1.0"?>
+<mzML version="1.1" xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0_idx.xsd">
+	<cvList count="3">
+		<cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="1.3.1" URI="http://psidev.info/ms/mzML/psi-ms.obo" />
+		<cv id="UO" fullName="Unit Ontology" version="1.15" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo" />
+		<cv id="IMS" fullName="Imaging MS Ontology" version="0.9.1" URI="http://www.maldi-msi.org/download/imzml/imagingMS.obo" />
+	</cvList>
+	<fileDescription>
+		<fileContent>
+			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
+			<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" value="" />
+			<cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="{4C387879-DE12-49A4-878F-6980D6F7C6F0}" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="94ED775BCF16644D23DACFCA1E62D28D5C755178" />
+			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
+		</fileContent>
+	</fileDescription>
+	<referenceableParamGroupList count="4">
+		<referenceableParamGroup id="spectrum1">
+			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
+			<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="0" />
+			<cvParam cvRef="MS" accession="MS:1000127" name="centroid spectrum" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="scan1">
+			<cvParam cvRef="MS" accession="MS:1000093" name="increasing m/z scan" value="" />
+			<cvParam cvRef="MS" accession="MS:1000095" name="linear" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="mzArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" value="" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="intensityArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" value="" unitCvRef="MS" unitAccession="MS:1000131" unitName="number of counts" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+	</referenceableParamGroupList>
+	<sampleList count="1">
+		<sample id="sample1" name="Sample1">
+			<cvParam cvRef="MS" accession="MS:1000001" name="sample number" value="1" />
+		</sample>
+	</sampleList>
+	<softwareList count="1">
+		<software id="Cardinal" version="1.12.1">
+			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
+		</software>
+	</softwareList>
+	<scanSettingsList count="1">
+		<scanSettings id="scansettings1">
+			<cvParam cvRef="IMS" accession="IMS:1000042" name="max count of pixel x" value="3" />
+			<cvParam cvRef="IMS" accession="IMS:1000043" name="max count of pixel y" value="3" />
+		</scanSettings>
+	</scanSettingsList>
+	<instrumentConfigurationList count="1">
+		<instrumentConfiguration id="IC1" />
+	</instrumentConfigurationList>
+	<dataProcessingList count="1">
+		<dataProcessing id="CardinalWriteImzML">
+			<processingMethod order="1" softwareRef="Cardinal">
+				<cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" value="" />
+			</processingMethod>
+		</dataProcessing>
+	</dataProcessingList>
+	<run defaultInstrumentConfigurationRef="IC1" id="Experiment01" sampleRef="sample1">
+		<spectrumList count="9" defaultDataProcessingRef="CardinalWriteImzML">
+			<spectrum id="Spectrum=1" defaultArrayLength="0" index="1">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="355" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="1420" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="1436" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="355" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="1420" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=2" defaultArrayLength="0" index="2">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<referenceableParamGroupRef ref="scan1" />
+						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="355" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="1420" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="2856" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="355" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="1420" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=3" defaultArrayLength="0" index="3">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="355" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="1420" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="4276" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="355" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="1420" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=4" defaultArrayLength="0" index="4">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="355" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="1420" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="5696" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="355" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="1420" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=5" defaultArrayLength="0" index="5">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<referenceableParamGroupRef ref="scan1" />
+						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="355" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="1420" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="7116" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="355" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="1420" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=6" defaultArrayLength="0" index="6">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="355" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="1420" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="8536" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="355" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="1420" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=7" defaultArrayLength="0" index="7">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="355" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="1420" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="9956" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="355" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="1420" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=8" defaultArrayLength="0" index="8">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<referenceableParamGroupRef ref="scan1" />
+						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="355" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="1420" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="11376" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="355" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="1420" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=9" defaultArrayLength="0" index="9">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="355" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="1420" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="12796" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="355" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="1420" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+		</spectrumList>
+	</run>
+</mzML>
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results3.imzml.txt
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/preprocessing_results3.imzml.txt	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,4 @@
+imzML file:
+total 36
+-rw-r--r-- 1 meli meli 14216 Feb 12 21:26 ibd
+-rw-r--r-- 1 meli meli 16824 Feb 12 21:26 imzml
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results3.pdf
Binary file test-data/preprocessing_results3.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results4.RData
Binary file test-data/preprocessing_results4.RData has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results4.ibd
Binary file test-data/preprocessing_results4.ibd has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results4.imzml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/preprocessing_results4.imzml	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,313 @@
+<?xml version="1.0"?>
+<mzML version="1.1" xmlns="http://psi.hupo.org/ms/mzml" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://psi.hupo.org/ms/mzml http://psidev.info/files/ms/mzML/xsd/mzML1.1.0_idx.xsd">
+	<cvList count="3">
+		<cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="1.3.1" URI="http://psidev.info/ms/mzML/psi-ms.obo" />
+		<cv id="UO" fullName="Unit Ontology" version="1.15" URI="http://obo.cvs.sourceforge.net/obo/obo/ontology/phenotype/unit.obo" />
+		<cv id="IMS" fullName="Imaging MS Ontology" version="0.9.1" URI="http://www.maldi-msi.org/download/imzml/imagingMS.obo" />
+	</cvList>
+	<fileDescription>
+		<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="{26018306-9D72-49F5-89CB-68E4DDE0527C}" />
+			<cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="BA6411EC5A5A59ABE5BD7005F4ED8FCEBA775A8E" />
+			<cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" />
+		</fileContent>
+	</fileDescription>
+	<referenceableParamGroupList count="4">
+		<referenceableParamGroup id="spectrum1">
+			<cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" />
+			<cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="0" />
+			<cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="scan1">
+			<cvParam cvRef="MS" accession="MS:1000093" name="increasing m/z scan" value="" />
+			<cvParam cvRef="MS" accession="MS:1000095" name="linear" value="" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="mzArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000514" name="m/z array" value="" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+		<referenceableParamGroup id="intensityArray">
+			<cvParam cvRef="MS" accession="MS:1000576" name="no compression" value="" />
+			<cvParam cvRef="MS" accession="MS:1000515" name="intensity array" value="" unitCvRef="MS" unitAccession="MS:1000131" unitName="number of counts" />
+			<cvParam cvRef="IMS" accession="IMS:1000101" name="external data" value="true" />
+			<cvParam cvRef="MS" accession="MS:1000521" name="32-bit float" value="32-bit float" />
+		</referenceableParamGroup>
+	</referenceableParamGroupList>
+	<sampleList count="1">
+		<sample id="sample1" name="Sample1">
+			<cvParam cvRef="MS" accession="MS:1000001" name="sample number" value="1" />
+		</sample>
+	</sampleList>
+	<softwareList count="1">
+		<software id="Cardinal" version="1.12.1">
+			<cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" />
+		</software>
+	</softwareList>
+	<scanSettingsList count="1">
+		<scanSettings id="scansettings1">
+			<cvParam cvRef="IMS" accession="IMS:1000042" name="max count of pixel x" value="3" />
+			<cvParam cvRef="IMS" accession="IMS:1000043" name="max count of pixel y" value="3" />
+		</scanSettings>
+	</scanSettingsList>
+	<instrumentConfigurationList count="1">
+		<instrumentConfiguration id="IC1" />
+	</instrumentConfigurationList>
+	<dataProcessingList count="1">
+		<dataProcessing id="CardinalWriteImzML">
+			<processingMethod order="1" softwareRef="Cardinal">
+				<cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" value="" />
+			</processingMethod>
+		</dataProcessing>
+	</dataProcessingList>
+	<run defaultInstrumentConfigurationRef="IC1" id="Experiment01" sampleRef="sample1">
+		<spectrumList count="9" defaultDataProcessingRef="CardinalWriteImzML">
+			<spectrum id="Spectrum=1" defaultArrayLength="0" index="1">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="159" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="636" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="652" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="159" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="636" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=2" defaultArrayLength="0" index="2">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<referenceableParamGroupRef ref="scan1" />
+						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="159" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="636" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="1288" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="159" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="636" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=3" defaultArrayLength="0" index="3">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="159" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="636" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="1924" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="159" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="636" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=4" defaultArrayLength="0" index="4">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="159" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="636" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="2560" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="159" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="636" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=5" defaultArrayLength="0" index="5">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<referenceableParamGroupRef ref="scan1" />
+						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="159" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="636" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="3196" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="159" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="636" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=6" defaultArrayLength="0" index="6">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="159" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="636" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="3832" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="159" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="636" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=7" defaultArrayLength="0" index="7">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="159" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="636" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="4468" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="159" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="636" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=8" defaultArrayLength="0" index="8">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<referenceableParamGroupRef ref="scan1" />
+						<cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="2" />
+						<cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="159" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="636" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="5104" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="159" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="636" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+			<spectrum id="Spectrum=9" defaultArrayLength="0" index="9">
+				<referenceableParamGroupRef ref="spectrum1" />
+				<scanList count="1">
+					<cvParam cvRef="MS" accession="MS:1000795" name="no combination" value="" />
+					<scan instrumentConfigurationRef="IC1">
+						<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" />
+					</scan>
+				</scanList>
+				<binaryDataArrayList count="2">
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="mzArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="16" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="159" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="636" />
+						<binary />
+					</binaryDataArray>
+					<binaryDataArray encodedLength="0">
+						<referenceableParamGroupRef ref="intensityArray" />
+						<cvParam cvRef="IMS" accession="IMS:1000102" name="external offset" value="5740" />
+						<cvParam cvRef="IMS" accession="IMS:1000103" name="external array length" value="159" />
+						<cvParam cvRef="IMS" accession="IMS:1000104" name="external encoded length" value="636" />
+						<binary />
+					</binaryDataArray>
+				</binaryDataArrayList>
+			</spectrum>
+		</spectrumList>
+	</run>
+</mzML>
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results4.imzml.txt
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/preprocessing_results4.imzml.txt	Fri Feb 15 10:22:14 2019 -0500
@@ -0,0 +1,4 @@
+imzML file:
+total 28
+-rw-r--r-- 1 meli meli  6376 Feb 12 21:29 ibd
+-rw-r--r-- 1 meli meli 16801 Feb 12 21:29 imzml
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results4.pdf
Binary file test-data/preprocessing_results4.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results4.txt
--- a/test-data/preprocessing_results4.txt	Thu Oct 25 07:29:29 2018 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,160 +0,0 @@
-mz	x = 1, y = 1	x = 2, y = 1	x = 3, y = 1	x = 1, y = 2	x = 2, y = 2	x = 3, y = 2	x = 1, y = 3	x = 2, y = 3	x = 3, y = 3
-1199	1.90173968313755	1.13259535967648	2.08382650993109	2.34349737625869	1.33087314662273	2.14468085106383	3.43161925601751	1.32706902782797	2.22480967308554
-1200	1.39388874502695	0.970046951574763	1.52152411836238	1.35619061126081	1.10906095551895	1.66382978723404	2.22846006564551	1.19804842790025	1.7089117778773
-1201	1.13095882671438	0.99102093971692	1.23623834616944	1.19344773790952	1.05864909390445	1.31063829787234	1.67396061269147	1.07824358511023	1.28168383340797
-1202	1.09263589067539	0.976548887898831	1.13518929874341	1.0033640618352	0.953389126853377	1.08663829787234	1.32242888402626	0.9820310805927	1.04469323779669
-1203	1.10574636879399	0.91761198121937	1.07498986623429	0.954758190327613	0.902372322899506	1.05106382978723	1.17525984682713	1.05059631369715	1.11240483654277
-1204	1.06972857176487	0.959559957503684	1.0088366436968	1.01262232307474	0.972948929159802	1.02127659574468	1.20315919037199	0.972262378026744	1.04388714733542
-1205	0.994091198003719	0.970046951574763	1.02537494933117	0.954758190327613	0.983031301482702	1.08936170212766	1.08807439824945	0.976870256595591	0.931034482758621
-1206	0.886037806916359	0.970046951574763	0.955087150385083	0.972840731811091	0.947742998352554	0.94468085106383	1.05320021881838	1.00912540657752	0.959247648902821
-1207	1.05171967325031	0.933342472325988	1.01297122010539	0.93305914054744	0.917495881383855	0.982978723404255	1.00786378555799	0.972262378026744	0.983430362740708
-1208	1.00489653711246	0.959559957503684	1.04604783137414	0.994539781591264	1.00823723228995	1.01276595744681	1.05668763676149	0.999909649439827	0.991491267353336
-1209	1.34346382918619	1.15356934781864	1.26518038102959	1.31640901999716	1.0737726523888	1.20425531914894	1.19269693654267	1.23951933501988	1.12449619346171
-1210	1.2413173568116	1.11749408821413	1.25029590595865	1.25333711530279	1.12277298187809	1.0743829787234	1.08472647702407	1.13685580050596	1.07564711150918
-1211	1.12375526730855	0.98577744268138	1.09152817186867	1.05240391433839	0.967907742998353	1.07659574468085	0.997401531728665	1.07824358511023	1.07613076578594
-1212	1.05892323265614	1.04869940710785	0.979894608836644	1.00900581477805	0.993113673805601	1	0.979964442013129	1.04138055655945	1.06806986117331
-1213	0.990489418300808	0.996264436752459	1.0088366436968	1.03432137285491	1.01831960461285	0.987234042553191	0.986939277899344	1.02294904228406	1.08419167039857
-1214	1.07333035146778	0.875664004935056	1.06258613700851	1.05240391433839	0.967907742998353	1.02127659574468	1.0601750547046	1.02294904228406	1.08822212270488
-1215	1.15256950493185	0.964803454539223	1.11633563032023	1.07048645582187	1.0939373970346	1.17021276595745	1.13689824945295	1.08745934224792	1.205105239588
-1216	1.05532145295322	0.98577744268138	1.12873935954601	1.02708835626152	1.0031960461285	1.08936170212766	1.13341083150985	1.04138055655945	1.08419167039857
-1217	0.950869841568775	0.975290448610302	0.959221726793677	0.961991206921004	1.02840197693575	0.970212765957447	0.955552516411379	0.972262378026744	1.01970443349754
-1218	0.943666282162951	0.970046951574763	0.959221726793677	0.9656077152177	0.932619439868204	0.906382978723404	0.927653172866521	1.05981207083484	1.00761307657859
-1219	0.860825348995975	0.933342472325988	0.984029185245237	0.969224223514395	0.927578253706755	0.957446808510638	0.892778993435449	0.944615106613661	0.96730855351545
-1220	0.929259163351303	0.938585969361527	1.00056749087961	0.889661040987094	0.962866556836903	1.00425531914894	1.07761214442013	0.986086013733285	1.08016121809225
-1221	0.997692977706632	0.975290448610302	0.971625456019457	0.940292157140831	0.942701812191104	1.0936170212766	1.27290754923414	1.08745934224792	1.12449619346171
-1222	0.983285858894983	0.975290448610302	0.946817997567896	0.918593107360658	0.942701812191104	1.05106382978723	1.13689824945295	1.0459884351283	1.02373488580385
-1223	1.01570187622119	1.05918640117893	1.0708552898257	1.04155438944831	1.05864909390445	1.19574468085106	1.04273796498906	1.16118539934948	1.08419167039857
-1224	1.01210009651828	1.08540388635663	1.14527766518038	1.17174868812934	1.053607907743	1.16170212765957	0.976477024070022	1.115106613661	1.00358262427228
-1225	1.00129475740954	1.02772541896569	1.02124037292258	1.11388455538222	1.07881383855025	1.12765957446809	1.04622538293217	1.05981207083484	1.04791759964174
-1226	0.995970387413935	0.952036679148345	0.996612678662695	1.03400689387259	0.978428479335291	1.12784458834413	1.04076681571687	1.05780864537012	1.06824509823011
-1227	0.900444925728007	0.954316460468145	0.909606809890555	0.951141682030918	0.993113673805601	1.03404255319149	1.04971280087527	0.916967835200578	0.955217196596507
-1228	0.904046705430919	0.98577744268138	0.942683421159303	0.998156289887959	0.993113673805601	0.94468085106383	0.969502188183807	0.958438742320202	0.870577698163905
-1229	0.929259163351303	0.959559957503684	0.884799351438995	0.929442632250745	0.942701812191104	0.970212765957447	0.9660147702407	0.944615106613661	0.90282131661442
-1230	0.914852044539655	0.943829466397066	0.946817997567896	0.951141682030918	0.962866556836903	0.995744680851064	0.955552516411379	0.990693892302132	0.999552171965965
-1231	1.00489653711246	1.03821241303677	1.04191325496555	1.00538930648135	0.922537067545305	1.02978723404255	0.993914113785558	0.953830863751355	1.01567398119122
-1232	0.997692977706632	0.970046951574763	0.955087150385083	1.04155438944831	1.02840197693575	1.01276595744681	1.01135120350109	0.921575713769425	1.01567398119122
-1233	0.922055603945479	0.980533945645841	0.988163761653831	0.947525173734222	0.998154859967051	0.987234042553191	0.948577680525164	0.995301770870979	0.914912673533363
-1234	0.958386599209635	0.973922579818422	0.927583229058353	0.924568208024764	0.920564429482129	0.874745605920444	0.884287888878318	0.894329127449286	0.916840281158122
-1235	0.950869841568775	1.03296891600123	0.967490879610863	0.922209615657354	0.962866556836903	0.893617021276596	0.889291575492341	0.999909649439827	0.975369458128079
-1236	0.878834247510535	0.943829466397066	0.897203080664775	0.904127074173876	1.00823723228995	0.868085106382979	0.889291575492341	0.990693892302132	0.935064935064935
-1237	0.947268061865863	1.05394290414339	0.984029185245237	0.900510565877181	0.993113673805601	0.970212765957447	1.02878829321663	0.916967835200578	1.05194805194805
-1238	0.918453824242567	1.01723842489462	0.95095257397649	0.911360090767267	1.0132784184514	1.02127659574468	0.955552516411379	0.944615106613661	0.947156291983878
-1239	0.961675180677511	1.01723842489462	0.922010539116336	0.940292157140831	0.947742998352554	0.948936170212766	0.892778993435449	0.944615106613661	0.898790864308106
-1240	0.973420114491355	1.03958028182865	1.04838476586595	0.905699469085483	1.00473032017764	0.879185938945421	0.906122157739511	0.980877107525023	0.925251659884344
-1241	1.0769321311707	1.08540388635663	1.09566274827726	1.0487874060417	1.02840197693575	1.02978723404255	0.892778993435449	1.09206722081677	1.01567398119122
-1242	1.05171967325031	1.02248192193016	1.12873935954601	0.958374698624309	0.998154859967051	1.08085106382979	0.934628008752735	1.07363570654138	0.999552171965965
-1243	0.986887638597895	0.996264436752459	0.946817997567896	0.972840731811091	1.01831960461285	1.06808510638298	1.00437636761488	0.981478135164438	0.910882221227049
-1244	1.03355417561823	1.03958028182865	1.04407042526568	1.15099307529613	1.0625943700308	1.04791859389454	0.964346874702692	1.00972643421694	1.01357113650967
-1245	1.01570187622119	1.10113437746324	1.05431698419133	1.09941852219543	1.09897858319605	1.15744680851064	1.02181345733042	0.972262378026744	1.01567398119122
-1246	1.11655170790273	1.02772541896569	1.02537494933117	1.03432137285491	1.053607907743	1.02127659574468	1.02530087527352	1.04138055655945	0.995521719659651
-1247	0.979684079192071	1.02248192193016	1.05018240778273	0.943908665437527	0.957825370675453	0.974468085106383	0.997401531728665	1.0459884351283	0.906851768920734
-1248	0.928319568646195	0.995808480488499	0.893068504256182	0.947210694751901	1.00999068834611	0.874745605920444	0.887926933688517	1.01453465533225	0.946280106699897
-1249	0.900444925728007	1.06967339525001	0.992298338062424	0.878811516097007	0.988072487644152	0.902127659574468	0.927653172866521	0.926183592338273	0.947156291983878
-1250	0.961675180677511	1.001507933788	0.96335630320227	0.940292157140831	0.952784184514003	0.919148936170213	0.94160284463895	0.949222985182508	0.898790864308106
-1251	0.939594705107485	0.941093728813307	0.914640207257539	0.905699469085483	0.98894921567223	0.843663274745606	0.964346874702692	0.976068886409704	0.895811834342569
-1252	1.00849831681537	0.996264436752459	0.979894608836644	0.904127074173876	1.0233607907743	0.919148936170213	0.927653172866521	0.981478135164438	0.951186744290193
-1253	0.961675180677511	0.98577744268138	0.984029185245237	0.918593107360658	0.962866556836903	0.91063829787234	0.896266411378556	0.926183592338273	0.96730855351545
-1254	0.947111462748345	0.91920782814323	0.893068504256182	0.883056982358346	0.946866270324475	0.86586493987049	0.869731709637523	1.0001099919863	0.916840281158122
-1255	0.896843146025095	0.964803454539223	0.979894608836644	0.896894057580485	0.972948929159802	0.91063829787234	0.857904814004376	0.935399349475967	0.918943125839678
-1256	0.922055603945479	1.001507933788	0.884799351438995	0.89327754928379	0.897331136738056	0.987234042553191	0.857904814004376	0.972262378026744	0.90282131661442
-1257	0.909527674544046	0.984865530153461	0.923268888458081	0.890604477934058	0.999469952009168	0.874745605920444	0.84789744077633	0.831822252950142	0.979925621604782
-1258	1.10214458909108	1.00675143082354	1.0047020672882	0.904127074173876	1.0132784184514	0.957446808510638	0.993914113785558	0.953830863751355	0.959247648902821
-1259	0.980936872132215	0.995808480488499	0.94915493205971	0.988721920418319	1.01525105651458	0.959111933395005	0.949790695461897	1.01934287644757	0.954691485426118
-1260	1.00129475740954	1.03821241303677	1.01297122010539	1.07771947241526	1.03848434925865	0.974468085106383	0.945090262582057	1.00451752800867	1.01164352888491
-1261	1.13095882671438	1.10637787449878	1.1328739359546	1.30917600340377	1.08889621087315	1.05106382978723	1.0148386214442	1.09667509938562	1.01567398119122
-1262	1.13127202494941	1.138066834844	1.08289949066812	1.21137303990183	1.04681326552539	1.07012025901943	0.993459233184283	1.04819220313949	1.03459958332522
-1263	1.19939264106971	1.1221083656054	1.02124037292258	1.13920011345908	1.1141021416804	1.14042553191489	0.9660147702407	1.03216479942176	1.01567398119122
-1264	1.46952611878811	1.21466748718927	1.35470294848522	1.50195161956676	1.23618651959029	1.30101757631822	1.02621063647607	1.22609638440628	1.15235888549232
-1265	1.37227806680948	1.16405634188972	1.26931495743818	1.51893348461211	1.13930807248764	1.20851063829787	1.12294857768053	1.24412721358872	1.1486789072996
-1266	1.15006391905156	1.138066834844	1.09584251246894	1.18118305759898	1.17832246973712	1.0745605920444	1.03712777090667	1.06742508760076	1.01357113650967
-1267	1.18138374255514	1.07491689228555	1.36441021483583	1.20068075450291	1.11914332784185	1.07659574468085	1.10202407002188	1.16118539934948	1.03179579041648
-1268	1.49959314935155	1.22013896235679	1.63082074690259	1.47930913283962	1.24144688775876	1.42978723404255	1.14993816002283	1.24052104775224	1.24067836211764
-1269	1.37587984651239	1.11162137153432	1.34787190920146	1.32725854488725	1.17963756177924	1.32340425531915	1.13689824945295	1.24873509215757	1.16077026421854
-1270	1.05234606972038	1.0231658563261	1.19507234627518	1.12457684078114	1.02051142468305	1.04347826086957	0.946151650651698	1.0770415298314	1.00095406842034
-1271	1.05892323265614	1.02772541896569	1.05431698419133	1.04155438944831	1.03848434925865	0.961702127659574	1.0148386214442	0.981478135164438	0.931034482758621
-1272	0.995970387413935	0.995808480488499	0.901697185456724	0.954758190327613	1.01525105651458	0.901387604070305	0.935234516221102	1.01453465533225	0.942074417336786
-1273	0.954471621271687	0.964803454539223	0.934414268342116	0.987306764997873	0.983031301482702	0.995744680851064	0.983451859956236	1.01834116371522	0.96730855351545
-1274	0.823084961674157	0.957508154315864	0.931897569658624	0.966079433691182	1.02577179285151	0.905827937095282	0.855175530396727	0.899137348564605	0.979925621604782
-1275	0.828409331669766	0.938585969361527	0.930279691933522	0.918593107360658	0.937660626029654	0.872340425531915	0.90324124726477	0.940007228044814	0.96730855351545
-1276	0.871943886339746	0.946565203980826	0.854239438853739	0.932115703600476	0.983688847503761	0.883626271970398	0.884287888878318	0.884712685218648	0.929457349247454
-1277	0.893241366322183	0.99102093971692	0.922010539116336	0.954758190327613	0.962866556836903	0.931914893617021	0.948577680525164	0.949222985182508	0.939095387371249
-1278	0.920802811005336	0.962979629483384	0.91895454785781	0.913246964661195	0.894262588639782	0.919148936170213	0.862453620017125	0.942411338602473	0.958897174789229
-1279	0.907648485133831	0.975290448610302	0.938548844750709	0.875195007800312	0.972948929159802	0.970212765957447	0.945090262582057	0.935399349475967	1.01164352888491
-1280	0.995970387413935	0.979394054985941	0.987983997462153	0.913246964661195	0.999469952009168	0.950231267345051	0.964346874702692	1.02895931867821	1.04721665141455
-1281	1.07865472146339	0.968451104650903	0.987983997462153	1.01136440714546	1.0625943700308	0.981313598519889	1.05532299495766	0.995301770870979	1.08506785568255
-1282	1.10574636879399	1.10637787449878	1.20316173490069	1.23322932917317	0.932619439868204	1.08510638297872	1.04971280087527	1.09667509938562	1.18092252575011
-1283	1.10120499438597	1.10523798383888	1.0570134470665	1.06419687617544	1.02577179285151	1.04347826086957	0.97162496432309	1.08665797206204	0.988337000331003
-1284	0.995970387413935	0.973922579818422	0.936211910258896	1.06419687617544	1.02051142468305	0.976873265494912	0.964346874702692	0.976068886409704	1.05983371950388
-1285	0.950869841568775	1.03821241303677	0.934414268342116	0.983690256701177	0.927578253706755	0.953191489361702	0.948577680525164	0.963046620889049	0.999552171965965
-1286	1.00724552387522	0.957508154315864	0.914640207257539	0.984948172630463	0.941605902156006	0.972432932469935	0.957068785082295	0.947219559717792	0.929457349247454
-1287	0.896843146025095	1.00675143082354	1.00056749087961	0.958374698624309	0.988072487644152	1.05106382978723	0.885804157549234	0.995301770870979	1.0922525750112
-1288	0.928319568646196	0.946565203980826	1.05269910646622	1.03400689387259	0.957387006661414	0.99463459759482	0.957068785082295	0.980877107525023	0.891606144979458
-1289	1.21019798017844	1.06693765766625	1.14761459967219	1.21892053547755	1.12571878805243	1.08344125809436	0.978903053943488	1.0530004242548	1.11871337058743
-1290	1.228206878693	1.16929983892525	1.17421970004053	1.23322932917317	1.12418451400329	1.16170212765957	1.12294857768053	1.1243223707987	1.0922525750112
-1291	1.10120499438597	1.00675143082354	1.03544174406514	1.06042312838759	1.03629252918845	1.07012025901943	1.04440586052707	1.0770415298314	0.933663038610565
-1292	0.954628220389205	0.952036679148345	0.970726635061067	0.950984442539757	0.957387006661414	0.985753931544866	0.887926933688517	0.971260665294386	0.954691485426118
-1293	0.913286053364476	0.973922579818422	0.983669656861881	0.958531938115469	1.02577179285151	0.990194264569843	0.949790695461897	0.851055137411417	0.954691485426118
-1294	0.896843146025095	0.996264436752459	0.913741386299149	0.911360090767267	0.967907742998353	0.961702127659574	0.913703501094092	0.907752078062884	0.939095387371249
-1295	0.905769295723616	0.968451104650903	0.871496801254825	0.894378225721914	0.931085165819067	0.888066604995375	0.9388735610313	0.923178454141198	0.929457349247454
-1296	0.924561189825766	1.01769438115858	0.94915493205971	0.890604477934058	1.00473032017764	1.00351526364477	0.967985919512891	0.976068886409704	1.00095406842034
-1297	1.17057840344641	0.98577744268138	1.15354681799757	1.10665153878882	1.00823723228995	1.20851063829787	1.44379102844639	1.06902782797253	1.21316614420063
-1298	1.08617147910425	0.99033700532098	1.11741421547029	1.00004316378189	0.962647374829883	1.08788159111933	1.20088478736562	1.00491821310162	1.13974181740299
-1299	1.03355417561823	1.00675143082354	1.08289949066812	1.04155438944831	1.00999068834611	0.981313598519889	1.15721624964323	1.0530004242548	1.09347923440877
-1300	1.17261419197414	0.946565203980826	1.09152817186867	1.04910188502402	1.05733400186233	1.10564292321924	1.2591095043288	1.16839773102245	1.1060963024981
-1301	1.0297957967978	1.00127995565602	1.08289949066812	1.06419687617544	1.0625943700308	1.07012025901943	1.13174293597184	1.04819220313949	1.04301096205144
-1302	1.00129475740954	1.01199492785908	1.06672071341711	0.943908665437527	1.04856672158155	1.05106382978723	0.976477024070022	0.981478135164438	1.01970443349754
-1303	0.917044432184906	0.91920782814323	0.875811141855096	0.913246964661195	1.0625943700308	0.950231267345051	0.957068785082295	0.976068886409704	0.971514242878561
-1304	0.924561189825766	1.01769438115858	0.957783613260253	0.973626929266894	0.973168111166822	0.892506938020352	0.949790695461897	0.971260665294386	0.971514242878561
-1305	0.969661735670925	0.973922579818422	0.931897569658624	0.924568208024764	0.925824797650598	0.870305272895467	0.833341261535534	0.860671579642055	1.00095406842034
-1306	0.883219022801036	0.941093728813307	0.88875416365591	0.939663199176188	1.06785473819927	0.910268270120259	0.829702216725335	0.927986675256517	0.916840281158122
-1307	0.918453824242567	0.98577744268138	0.888933927847588	0.918593107360658	0.952784184514003	0.974468085106383	0.962527352297593	0.958438742320202	0.971339005821764
-1308	0.879460643980606	0.913736352975711	0.88875416365591	0.867961991206921	0.941605902156006	0.856984273820537	0.844258395966131	0.923178454141198	0.90422321306879
-1309	0.924561189825766	1.01222290599106	0.957783613260253	0.826450765540503	0.920564429482129	0.928029602220167	0.869731709637523	0.995301770870979	0.90001752370568
-1310	0.898252538082756	1.00675143082354	0.983669656861881	0.913246964661195	0.920564429482129	0.901387604070305	0.90976120254971	1.0001099919863	0.908428902431901
-1311	0.999728766234364	0.952036679148345	0.936211910258896	0.939663199176188	1.04681326552539	0.954671600370028	0.895205023308914	1.0530004242548	0.996748379057225
-1312	0.898252538082756	0.968451104650903	1.01387004106378	0.950984442539757	0.967907742998353	0.901387604070305	0.9388735610313	1.02895931867821	0.916840281158122
-1313	0.958386599209635	0.935622253645788	0.936211910258896	0.901925721297627	0.952126638492945	0.919148936170213	0.964346874702692	0.990493549755661	0.925251659884344
-1314	0.986887638597895	1.04869940710785	0.905472233481962	0.990923273294568	0.957825370675453	0.961702127659575	0.94160284463895	0.972262378026744	0.890729959695477
-1315	0.894494159262326	0.952036679148345	0.897382844856453	1.00381691156974	0.952126638492945	0.919148936170213	0.917039292170107	0.942411338602473	0.96730855351545
-1316	0.920802811005336	0.968451104650903	0.910325866657267	0.969853181479038	1.02577179285151	0.92358926919519	0.997098277994482	0.894329127449286	0.963102864152339
-1317	0.894494159262326	0.979394054985941	0.871496801254825	0.92834195581262	0.91004369314519	0.928029602220167	0.887926933688517	0.923178454141198	0.984131310967893
-1318	0.984695250952645	0.913736352975711	0.901697185456724	0.845319504479784	0.98894921567223	0.928029602220167	0.891565978498716	0.908753790795242	0.874783387527016
-1319	0.913286053364476	1.00675143082354	0.897382844856453	0.815129522176934	0.941605902156006	1.00351526364477	1.04076681571687	0.894329127449286	0.979925621604782
-1320	0.853151992237597	0.941093728813307	0.845610757653196	0.886830730146202	0.967907742998353	0.92358926919519	0.975264009133289	0.942411338602473	0.942074417336786
-1321	0.905769295723616	0.91920782814323	0.802467351650482	0.867961991206921	0.98894921567223	0.92358926919519	0.927956426600704	0.952027780833111	0.942074417336786
-1322	0.909527674544046	0.930150778478268	0.94915493205971	0.943436946964045	1.01525105651458	0.892506938020352	0.997098277994482	0.91837023302588	0.975719932241671
-1323	0.909527674544046	0.941093728813307	0.91895454785781	0.917020712449051	0.936345533987537	0.919148936170213	0.989820188374084	0.961644223063748	0.916840281158122
-1324	0.883219022801036	0.930150778478268	0.987983997462153	0.935889451388332	1.00999068834611	0.901387604070305	0.978903053943488	0.980877107525023	1.01357113650967
-1325	0.879460643980606	1.05599470733121	0.906011526056996	0.981174424842606	0.962647374829883	0.919148936170213	0.942512605841499	0.990493549755661	0.937868727973675
-1326	0.992212008593505	0.968451104650903	0.94915493205971	0.913246964661195	0.983688847503761	0.950231267345051	0.855175530396727	0.980877107525023	0.933663038610565
-1327	0.920802811005336	0.957508154315864	0.897382844856453	0.969853181479038	0.962647374829883	0.985753931544866	1.01893254685567	0.942411338602473	0.950485796063007
-1328	0.947111462748345	0.957508154315864	0.966412294460796	0.935889451388332	0.931085165819067	0.896947271045328	0.960707829892494	0.913562011910561	0.921045970521233
-1329	0.958386599209635	0.913736352975711	0.854239438853739	0.883056982358346	0.983688847503761	0.950231267345051	1.01529350204548	0.903945569679923	0.979925621604782
-1330	0.939594705107485	1.01222290599106	0.841296417052925	0.886830730146202	0.941605902156006	0.905827937095282	0.884287888878318	0.851055137411417	0.908428902431901
-1331	0.943353083927915	0.946565203980826	0.940526250859167	0.905699469085483	0.957387006661414	0.950231267345051	0.880648844068119	0.884712685218648	1.01357113650967
-1332	1.03731255443866	1.05599470733121	0.940526250859167	0.920794460236907	1.01525105651458	0.919148936170213	1.03348872609647	1.00491821310162	1.02198251523589
-1333	1.07113796382253	1.17089568584911	1.04407042526568	1.14721932750828	1.0625943700308	1.06123959296947	1.05168395014746	1.06261686648544	1.026188204599
-1334	1.0297957967978	1.08335208316881	0.923268888458081	1.08683936290258	0.98894921567223	0.981313598519889	1.03712777090667	1.0001099919863	0.950485796063007
-1335	0.988453629773075	0.957508154315864	0.931897569658624	0.913246964661195	0.941605902156006	0.945790934320074	0.887926933688517	0.995301770870979	0.946280106699897
-1336	0.871943886339746	0.935622253645788	0.811096032851025	0.886830730146202	0.925824797650598	0.941350601295097	0.902483112929312	0.971260665294386	0.963102864152339
-1337	0.860668749878457	0.979394054985941	0.836982076452653	0.943436946964045	0.978428479335291	0.914708603145236	0.851536485586528	0.937603117487155	0.90001752370568
-1338	0.884073199805679	1.08111375241846	0.81188045841471	0.883743118319774	0.940410363935899	0.923791102514507	0.88643823353889	0.929953674803693	1.00248341000692
-1339	0.856910371058027	0.946565203980826	0.862868120054282	0.924568208024764	0.952126638492945	0.945790934320074	0.884287888878318	0.952027780833111	0.971514242878561
-1340	0.920802811005336	0.935622253645788	0.793838670449939	0.909473216873339	0.994209583840699	0.959111933395005	0.906122157739511	0.865479800757373	0.992542689694114
-1341	0.856910371058027	0.968451104650903	0.94915493205971	0.901925721297627	0.946866270324475	0.892506938020352	0.924317381790505	0.91837023302588	0.958897174789229
-1342	0.958386599209635	0.913736352975711	0.923268888458081	0.966079433691182	0.994209583840699	0.892506938020352	0.9388735610313	0.961644223063748	0.971514242878561
-1343	0.856910371058027	0.962979629483384	0.893068504256182	0.939663199176188	0.973168111166822	0.932469935245143	0.866092664827324	0.923178454141198	0.984131310967893
-1344	0.950869841568775	0.99033700532098	0.91895454785781	0.958531938115469	0.983688847503761	0.892506938020352	0.942512605841499	0.889520906333967	0.96730855351545
-1345	0.884073199805679	0.966710180733965	0.888558057264989	0.919250654323694	1.0009045978733	0.974854932301741	0.939700616669982	0.919900121562572	0.940927411146847
-1346	0.879460643980606	0.946565203980826	0.94915493205971	0.920794460236907	1.00999068834611	0.905827937095282	0.913400247359909	0.985685328640342	0.929457349247454
-1347	0.920802811005336	0.935622253645788	0.88875416365591	0.943436946964045	0.925824797650598	0.910268270120259	0.924317381790505	0.971260665294386	0.874783387527016
-1348	1.10120499438597	1.00675143082354	1.07858515006785	1.10948184962972	1.06785473819927	1.16336725254394	1.20452383217582	1.06742508760076	1.11030199186121
-1349	1.10120499438597	0.984865530153461	1.10015685306921	1.10570810184186	1.08889621087315	1.06567992599445	1.17177242888403	1.13954840433054	1.13974181740299
-1350	1.05610444854081	1.01769438115858	0.996612678662695	0.973626929266894	0.946866270324475	0.967992599444958	1.05532299495766	1.0770415298314	1.00936544714656
-1351	0.935152984683341	1.00103125223931	0.996808785053617	0.907414808989054	0.989905646248315	0.960928433268859	0.989158543863139	1.02546243059434	0.905752554655376
-1352	0.898252538082756	0.962979629483384	0.975040975661338	0.947210694751901	0.994209583840699	0.910268270120259	0.862453620017125	0.956836001948429	0.870577698163905
-1353	0.890735780441896	0.957508154315864	0.923268888458081	0.962305685903325	0.931085165819067	0.874745605920444	0.913400247359909	0.947219559717792	0.887400455616348
-1354	1.06362120618167	1.11618093417392	1.04838476586595	1.07551811953901	1.02051142468305	1.08344125809436	1.09535248786985	1.11069907763863	1.07245078759322
-1355	1.17876426640757	1.01819178799199	1.08701772487747	1.1007336161215	1.0558993559982	1.09555125725338	1.09948776606326	1.05059631369714	1.03765826649839
-1356	1.25341933661339	1.11461765555463	1.12696739822804	1.128350588569	1.02840197693575	1.09422492401216	1.08807439824945	1.10589085652331	0.953489859893801
-1357	NaN	NaN	NaN	NaN	NaN	NaN	NaN	NaN	NaN
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results5.RData
Binary file test-data/preprocessing_results5.RData has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results5.pdf
Binary file test-data/preprocessing_results5.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/preprocessing_results5.txt
--- a/test-data/preprocessing_results5.txt	Thu Oct 25 07:29:29 2018 -0400
+++ /dev/null	Thu Jan 01 00:00:00 1970 +0000
@@ -1,100 +0,0 @@
-	x = 1, y = 1	x = 2, y = 1	x = 3, y = 1	x = 1, y = 2	x = 2, y = 2	x = 3, y = 2	x = 1, y = 3	x = 2, y = 3	x = 3, y = 3
-301	0	0	0	0	0	0	0	0	0
-302	0	4.32197925754431e-23	0	0	0	0	0	0	0
-303	0	1.28620729883923e-30	0	0.00308917369693518	0	0	0	0	0
-304	0	1.32924944261294e-38	0	2.8316210487489e-10	0.411686420440674	0	0	0	0.609295308589935
-305	0	0	0	5.69736818276873e-18	0	0	0.716848015785217	0	0
-306	0	0.180751591920853	0.0924000516533852	3.22355374818131e-26	0.228940084576607	0	0	0	0.338278532028198
-307	5.31794802036641e-23	1.36712752230039e-09	0	0.503042221069336	0.171210870146751	0	0	0.0994685217738152	0.00513129541650414
-308	1.42257959582276e-30	0	0	0	0	0	0	0.0315862037241459	0.322940319776535
-309	1.43981749664202e-38	2.37613022591177e-07	0	0	1.4921518187716e-10	0	7.17280070103395e-32	1.14764100445086e-08	0
-310	0	2.2688041766486e-14	0.0299898684024811	0	4.55189177922775e-18	0	0	2.89623705606364e-14	0
-311	0	4.60080996999485e-22	9.34697319543432e-10	3.53486932303922e-32	5.44664266518465e-26	0	0	6.9618325415624e-22	0
-312	0	0	1.14256191537071e-17	0	0	0	0	6.04272858040201e-30	1.25046502952903e-32
-313	0	0	0	0	0	0	0	0.000948468048591167	0
-314	0	0.343302994966507	0	0	0	0	0	0	0
-315	0	0	0.12950636446476	0	0	0	0	0	0
-316	0.327463179826736	0	1.93941795956221e-09	0.00699668889865279	0	0	0	0.0240590367466211	0
-317	1.18278642435854e-09	0	0	1.591814253743e-07	0	0	0	7.10978553808417e-10	0
-318	0	2.88274619950529e-32	0.312686443328857	1.89643697338752e-14	0	0	0	8.22819137337219e-18	0
-319	0	0	3.68662113032769e-05	3.99332497384422e-22	0	0	0	0	0
-320	0	0	5.68011697044319e-15	2.58921175367487e-30	0	0	0	0	0
-321	0	0	0	0	0	0	0.0821415111422539	0	0
-322	0	0	0	0	0	0	1.23654897432601e-09	8.91581066753133e-07	0
-323	0	0	0	0	0	0	0	3.62019611608189e-14	0
-324	0	0	0	0	0	0	1.41676795295531e-10	5.43261166662179e-22	0
-325	0	0	0	0	0	0	3.87320208074687e-18	0	0
-326	0	0	0	0	0	0	4.08673089735238e-26	0	0.0913732051849365
-327	0.0852032229304314	0	0	0.539452373981476	0	0	0.313083916902542	0	0.335682272911072
-328	0.12766021490097	0	0.454382658004761	0.058334868401289	0	0	2.71850386646122e-09	0.849055886268616	0.565727531909943
-329	2.21637320518494	1.62591469287872	0.87499076128006	2.59215974807739	0.914434671401978	0.544950544834137	0.609484612941742	1.3272477388382	1.07743680477142
-330	0	0.282970458269119	0	0.414683222770691	0	0.386884957551956	0	0.0383349843323231	0
-331	0	0	0	0	1.48969615668734e-14	0	1.53340424261178e-14	0	0
-332	9.75976108698449e-24	0	1.9129100416656e-25	0	3.87271811263777e-22	0	4.34332980949855e-22	4.19115925707927e-15	2.22326423345091e-22
-333	2.46229240610247e-30	0.292759567499161	8.11414880231369e-31	0	3.81384647033894e-30	0	4.78893314027823e-30	3.07998888597304e-22	5.63234713964859e-30
-334	5.59128344770361e-38	2.16568318833765e-09	1.95524197675121e-38	3.50986532392816e-31	0	0.0106925405561924	0	5.88708673366388e-30	5.33374608969737e-38
-335	0	0	0	0	0	0	0.188220098614693	2.75847732676006e-38	0
-336	0	0	7.14956786396215e-06	0	0	0	2.40733255552072e-09	0	0
-337	0	0	9.22569177086094e-14	0	0	1.92654253432319e-23	0.129606500267982	0	0
-338	0	0	0	0	0	8.21688042580719e-31	0	0	0
-339	0	0	0	0	0	1.2691101966792e-38	0	0	0
-340	0	0	0	0	0.131738051772118	0	0	0	0
-341	0	0	0	0	1.97074911945094e-09	0	2.68033400688056e-31	0	0
-342	0	0	0	0	0	0	0	0	0
-343	0	0.540803730487823	0	0.311067968606949	0	0	0.456998586654663	0	1.1592504051805e-05
-344	0	0.760098695755005	0	1.23029351234436	0.179359897971153	0	0	0	0.385462760925293
-345	1.29758274555206	1.30673027038574	0.626297771930695	0.370624721050262	0.266427725553513	0.95829576253891	0.664171636104584	0.340830773115158	0.920338690280914
-346	0	1.22390151023865	0	0.25139981508255	0	0.280698895454407	0	0	0.700047612190247
-347	0	0.0356887876987457	0	0.208728492259979	0	0	0	0.0668430551886559	0
-348	0	9.81050796156069e-10	5.19627293105376e-24	2.63146238133061e-09	0	0	9.31592096266419e-23	1.41976275180866e-09	0
-349	0	1.04223425420895e-17	6.50702138942878e-31	0	3.61575250654619e-19	0	2.28809034992078e-30	9.42402156952173e-18	0
-350	0	0.0264999140053988	1.43329403190105e-38	0	1.18586093356332e-26	7.10052307988494e-32	2.00786591889092e-38	0	4.14061161573622e-23
-351	0	0	0	0	1.5203838193817e-34	0	0	0	1.16283201971478e-30
-352	0	0	0	0	0	0	0	0	1.26231628133462e-38
-353	0	1.38150654422023e-23	0	0	0	0	0.205960765480995	0	0
-354	0	7.25574687381216e-31	0	0	0	0	0	0	0
-355	0	1.23978031917165e-38	0	0	0	0	0.00283639249391854	0	0
-356	0	0	0	0.121438764035702	0	0	0	0	1.23199033623678e-05
-357	0	0	0	1.77123560263226e-09	0	0	0.182004451751709	0	1.95739488528281e-13
-358	0	0	0	0	0	0	1.98827221353781e-09	1.78993400368199e-06	1.41009214974392e-22
-359	0	0	0	0	0	0	0	6.27455241084852e-14	0
-360	0	0	0.108914941549301	0	0.137880623340607	0	0	8.50402759093013e-22	0
-361	0.195893675088882	0	1.41621303573203e-09	0	1.26956511969922e-09	0	0	0	0
-362	2.35806374426772e-09	0	0	0	0	0	0	0	0
-363	0	0	0	0	0	0	0	0	0
-364	0	0	0	0	0	0	0	0	0
-365	4.718969194073e-06	0	0	0	0	0	0	0	0
-366	1.5078418385845e-13	0	0	0	0.0833132043480873	0	0.00646991981193423	0	0
-367	1.88767583715038e-21	0	0	0	1.99935068501134e-09	0	0	0	0
-368	0	0.240184053778648	0	0	1.73021765774411e-17	0	0	0	0
-369	0	0	0	2.14222150679164e-28	0	0	1.8149379644405e-23	0	0
-370	0.220073893666267	0	0	5.0712002936768e-35	0	0	8.36182452163646e-31	0	0
-371	0	0	1.01167734101182e-05	0	0	0	1.34585889318073e-38	1.26896829897305e-05	0
-372	0	2.36356311389003e-23	2.1724240245255e-13	0	0	0	0	1.94110095293361e-13	0
-373	0	1.28305368259484e-30	1.48263228973474e-21	0	0	0	0	0	0
-374	2.51170957735397e-31	2.22206616007007e-38	0	0	0	0	0	0	0
-375	0	0	0	4.09362382924883e-06	0	0	0	0	0
-376	0	0.25187474489212	0	0	0	0	0	0	0
-377	0	0	0	0	0	0	0	0	0.0245788525789976
-378	0	0	0	0	0	0	0	0	7.31565030775982e-10
-379	0	0	0	4.74098883507114e-36	0	0	0	0	8.53033646290005e-18
-380	0	5.35888382280358e-11	0	0	0	0	0	0	0
-381	0	2.08035531146295e-18	0	0	0	0	0	0	0
-382	0	3.03360559481662e-26	1.34763172843222e-11	0	0	0	0	0	0
-383	0	0	9.92826425348915e-19	0	0	0	0	0	0
-384	0	0	1.89875384027677e-26	0	0	0	0	0	0
-385	0	0	8.90882200712694e-35	0	0	0	0	0	0
-386	0	0	0	0	5.48654842174003e-23	0	0	0	0
-387	0	0	0	0	1.95871382355483e-30	0	0	0	0.445850938558578
-388	0	0	2.8698808819172e-05	0	2.6922900766543e-38	0	0	2.03287057326529e-11	0
-389	0	0	0	0	0	0	0	1.5199915248611e-18	1.14508647721767e-14
-390	0	0	0	0	0	5.99971986065457e-19	0	2.91871447509579e-26	3.90949821591828e-22
-391	0	0	0	0	0	0.0269051976501942	0	1.39327729380305e-34	5.18557991695755e-30
-392	0	0	9.13119889883398e-37	0	0	0.554931581020355	0	0	0
-393	0	0	0.0149336429312825	0	0	0	0	0	0
-394	0	0	9.79982650584077e-10	0	0	0	0	0	0.133639797568321
-395	0	0	0	0	0	0	0	0	0.0395353808999062
-396	0	0	0	0.35160955786705	0	4.33367092554234e-32	0	0	9.14517350736332e-10
-397	0	0	0	0.0388109683990479	0	0	0	3.20919536266692e-27	7.3794850397387e-18
-398	0	0	2.73956025372824e-23	0	0	0	0	1.02695755303769e-34	0
-399	0	0	0	0	0	0	0	0	0
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/rdata_notfiltered.RData
Binary file test-data/rdata_notfiltered.RData has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/rdata_notfiltered.pdf
Binary file test-data/rdata_notfiltered.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/scores_pca.tabular
--- a/test-data/scores_pca.tabular	Thu Oct 25 07:29:29 2018 -0400
+++ b/test-data/scores_pca.tabular	Fri Feb 15 10:22:14 2019 -0500
@@ -1,10 +1,10 @@
 pixel names	x	y	PC1	PC2
-xy_1_1	1	1	1.00970093989579	0.757987492163095
-xy_2_1	2	1	0.579669229309751	-0.365615195586663
-xy_3_1	3	1	-1.04790449059337	0.831141108678224
-xy_1_2	1	2	3.5004093695087	0.608578545994517
-xy_2_2	2	2	-0.325050824762022	0.275854508943195
-xy_3_2	3	2	-1.31374997886227	0.0192699346592569
-xy_1_3	1	3	-1.46193831394872	-0.0337353199555284
-xy_2_3	2	3	-1.08833133183905	1.16461090511219
-xy_3_3	3	3	0.147195401291175	-3.25809198000829
+xy_1_1	1	1	1.009701	0.757987
+xy_2_1	2	1	0.579669	-0.365615
+xy_3_1	3	1	-1.047904	0.831141
+xy_1_2	1	2	3.500409	0.608579
+xy_2_2	2	2	-0.325051	0.275855
+xy_3_2	3	2	-1.31375	0.01927
+xy_1_3	1	3	-1.461938	-0.033735
+xy_2_3	2	3	-1.088331	1.164611
+xy_3_3	3	3	0.147195	-3.258092
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/test1.pdf
Binary file test-data/test1.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/test2.pdf
Binary file test-data/test2.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/test2.rdata
Binary file test-data/test2.rdata has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/test3.pdf
Binary file test-data/test3.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/test4.pdf
Binary file test-data/test4.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/test4.rdata
Binary file test-data/test4.rdata has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/test5.pdf
Binary file test-data/test5.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/test6.pdf
Binary file test-data/test6.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/test6.rdata
Binary file test-data/test6.rdata has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/test7.pdf
Binary file test-data/test7.pdf has changed
diff -r 1b22c1e7bfe7 -r 1b875f0b8024 test-data/test7.rdata
Binary file test-data/test7.rdata has changed