Mercurial > repos > galaxyp > cardinal_preprocessing
changeset 7:44a4b31fcbf3 draft
"planemo upload for repository https://github.com/galaxyproteomics/tools-galaxyp/tree/master/tools/cardinal commit f986c51abe33c7f622d429a3c4a79ee24b33c1f3"
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--- a/macros.xml Wed Mar 25 08:13:17 2020 -0400 +++ b/macros.xml Thu Apr 23 08:07:20 2020 -0400 @@ -1,10 +1,10 @@ <macros> - <token name="@VERSION@">1.12.1</token> + <token name="@VERSION@">2.4.0</token> <xml name="requirements"> <requirements> <requirement type="package" version="@VERSION@">bioconductor-cardinal</requirement> - <requirement type="package" version="3.5.1">r-base</requirement> + <requirement type="package" version="3.6.1">r-base</requirement> <yield/> </requirements> </xml> @@ -32,15 +32,10 @@ <token name="@READING_MSIDATA@"><![CDATA[ ## importing MSI data files - ## function to read RData files independent of filename - loadRData <- function(fileName){ - load(fileName) - get(ls()[ls() != "fileName"]) - } - #if $infile.ext == 'imzml' #if str($processed_cond.processed_file) == "processed": - msidata <- readImzML('infile', mass.accuracy=$processed_cond.accuracy, units.accuracy = "$processed_cond.units", attach.only=TRUE) + msidata <- readImzML('infile', resolution=$processed_cond.accuracy, attach.only=TRUE, units = "$processed_cond.units") + msidata = collect(msidata, as.matrix=TRUE) ##coercion to continuous centroided(msidata) = $centroids #else msidata <- readImzML('infile', attach.only=TRUE) @@ -50,6 +45,11 @@ msidata = readAnalyze('infile', attach.only=TRUE) centroided(msidata) = $centroids #else + ## function to read RData files independent of filename + loadRData <- function(fileName){ + load(fileName) + get(ls()[ls() != "fileName"]) + } msidata = loadRData('infile.RData') #end if @@ -86,34 +86,34 @@ property_df = data.frame(properties, values) ]]></token> - <token name="@READING_MSIDATA_INRAM@"><![CDATA[ + <token name="@READING_MSIDATA_FULLY_COMPATIBLE@"><![CDATA[ ## importing MSI data files - ## function to read RData files independent of filename - loadRData <- function(fileName){ - load(fileName) - get(ls()[ls() != "fileName"]) - } - #if $infile.ext == 'imzml' #if str($processed_cond.processed_file) == "processed": - msidata <- readImzML('infile', mass.accuracy=$processed_cond.accuracy, units.accuracy = "$processed_cond.units") + msidata <- readImzML('infile', resolution=$processed_cond.accuracy, units = "$processed_cond.units", attach.only=TRUE) centroided(msidata) = $centroids - iData(msidata) = iData(msidata)[] #else - msidata <- readImzML('infile') + msidata <- readImzML('infile', attach.only=TRUE) centroided(msidata) = $centroids #end if #elif $infile.ext == 'analyze75' - msidata = readAnalyze('infile') + msidata = readAnalyze('infile', attach.only=TRUE) centroided(msidata) = $centroids #else + ## function to read RData files independent of filename + loadRData <- function(fileName){ + load(fileName) + get(ls()[ls() != "fileName"]) + } msidata = loadRData('infile.RData') + msidata = as(msidata, "MSImagingExperiment") + run(msidata) = "infile" #end if ]]></token> - <token name="@DATA_PROPERTIES_INRAM@"><![CDATA[ + <token name="@DATA_PROPERTIES_INRAM@"><![CDATA[ ########################### QC numbers ######################## ## including intensity calculations which need data in RAM ## Number of features (mz) @@ -130,17 +130,16 @@ minimumy = min(coord(msidata)[,2]) maximumy = max(coord(msidata)[,2]) ## Range of intensities - minint = round(min(spectra(msidata), na.rm=TRUE), digits=2) - maxint = round(max(spectra(msidata), na.rm=TRUE), digits=2) + minint = round(min(as.matrix(spectra(msidata)), na.rm=TRUE), digits=2) + maxint = round(max(as.matrix(spectra(msidata)), na.rm=TRUE), digits=2) ## Number of intensities > 0, for if conditions - npeaks= sum(spectra(msidata)>0, na.rm=TRUE) + npeaks= sum(as.matrix(spectra(msidata))>0, na.rm=TRUE) ## Number of NA in spectra matrix NAcount = sum(is.na(spectra(msidata))) ## Number of NA in spectra matrix - infcount = sum(is.infinite(spectra(msidata))) + infcount = sum(is.infinite(as.matrix(spectra(msidata)))) ## Number of duplicated coordinates dupl_coord = sum(duplicated(coord(msidata))) - properties = c("Number of m/z features", "Range of m/z values", "Number of pixels", @@ -298,6 +297,7 @@ <xml name="citations"> <citations> <citation type="doi">10.1093/bioinformatics/btv146</citation> + <citation type="doi">10.1093/gigascience/giz143</citation> </citations> </xml> <xml name="infile_analyze75">
--- a/preprocessing.xml Wed Mar 25 08:13:17 2020 -0400 +++ b/preprocessing.xml Thu Apr 23 08:07:20 2020 -0400 @@ -1,17 +1,14 @@ -<tool id="cardinal_preprocessing" name="MSI preprocessing" version="2.4.0.0"> +<tool id="cardinal_preprocessing" name="MSI preprocessing" version="@VERSION@.1"> <description> mass spectrometry imaging preprocessing </description> <macros> <import>macros.xml</import> </macros> - <requirements> - <requirement type="package" version="2.4.0">bioconductor-cardinal</requirement> - <requirement type="package" version="3.6.1">r-base</requirement> + <expand macro="requirements"> <requirement type="package" version="2.3">r-gridextra</requirement> <requirement type="package" version="3.2.1">r-ggplot2</requirement> - <requirement type="package" version="0.20_38">r-lattice</requirement> - </requirements> + </expand> <command detect_errors="exit_code"> <![CDATA[ @@ -32,33 +29,21 @@ ################################# load libraries and read file ################# +## set CPU, default = 1 + +if (Sys.getenv("GALAXY_SLOTS")!="") + { + number_cpu = 1 ## default = 1 + }else{ + number_cpu = as.numeric(Sys.getenv("GALAXY_SLOTS")) ##cpu set by Galaxy + } + library(Cardinal) library(gridExtra) -library(lattice) library(ggplot2) - ## 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', resolution=$processed_cond.accuracy, units = "$processed_cond.units") - centroided(msidata) = $centroids - #else - msidata <- readImzML('infile') - centroided(msidata) = $centroids - #end if - #elif $infile.ext == 'analyze75' - msidata = readAnalyze('infile') - centroided(msidata) = $centroids - #else - msidata = loadRData('infile.RData') - msidata = as(msidata, "MSImagingExperiment") - #end if +@READING_MSIDATA_FULLY_COMPATIBLE@ ## remove duplicated coordinates, otherwise peak picking and log2 transformation will fail @@ -108,7 +93,7 @@ } msidata = normalize(msidata, method="tic") - msidata <- process(msidata, BPPARAM=MulticoreParam()) + msidata <- process(msidata, BPPARAM=MulticoreParam(workers=number_cpu)) ############################### QC ########################### @@ -134,7 +119,7 @@ } msidata = reduceBaseline(msidata, method="median", blocks=$method.methods_conditional.blocks_baseline, spar=$method.methods_conditional.spar_baseline) - msidata <- process(msidata, BPPARAM=MulticoreParam()) + msidata <- process(msidata, BPPARAM=MulticoreParam(workers=number_cpu)) ############################### QC ########################### @@ -180,7 +165,7 @@ msidata = smoothSignal(msidata, method="$method.methods_conditional.methods_for_smoothing.smoothing_method", window=$method.methods_conditional.window_smoothing, coef = $method.methods_conditional.methods_for_smoothing.coefficients_ma_filter) #end if - msidata <- process(msidata, BPPARAM=MulticoreParam()) + msidata <- process(msidata, BPPARAM=MulticoreParam(workers=number_cpu)) ############################### QC ########################### @@ -217,7 +202,7 @@ msidata = peakPick(msidata, window = $method.methods_conditional.window_picking, blocks = $method.methods_conditional.blocks_picking, method='$method.methods_conditional.methods_for_picking.picking_method', SNR=$method.methods_conditional.SNR_picking_method) #end if - msidata <- process(msidata, BPPARAM=MulticoreParam()) + msidata <- process(msidata, BPPARAM=MulticoreParam(workers=number_cpu)) #if str($method.methods_conditional.imzml_output) == "cont_format": #set $continuous_format = True @@ -262,7 +247,7 @@ #end if - msidata <- process(msidata, BPPARAM=MulticoreParam()) + msidata <- process(msidata, BPPARAM=MulticoreParam(workers=number_cpu)) #if str($method.methods_conditional.imzml_output) == "cont_format": #set $continuous_format = True @@ -286,7 +271,7 @@ print('Peak_filtering') msidata = peakFilter(msidata, freq.min = $method.methods_conditional.frequ_filtering) - msidata <- process(msidata, BPPARAM=MulticoreParam()) + msidata <- process(msidata, BPPARAM=MulticoreParam(workers=number_cpu)) ############################### QC ########################### @@ -300,6 +285,32 @@ print(plot(msidata, pixel=random_spectra)) title("Spectra after filtering", outer=TRUE, line=0) + ############################### Peak binning ########################### + + #elif str( $method.methods_conditional.preprocessing_method) == 'Peak_binning': + print('Peak_binning') + + ## reading reference file + reference_table = read.delim("$method.methods_conditional.mz_tabular", header = $method.methods_conditional.feature_header, stringsAsFactors = FALSE) + reference_column = reference_table[,$method.methods_conditional.feature_column] + peak_reference = reference_column[reference_column>min(mz(msidata)) & reference_column<max(mz(msidata))] + + msidata = peakBin(msidata, ref = peak_reference, tolerance = $method.methods_conditional.peakbin_tol, units = "$method.methods_conditional.peakbin_units", type="$method.methods_conditional.peaks_type") + msidata <- process(msidata, BPPARAM=MulticoreParam(workers=number_cpu)) + + ############################### QC ########################### + + maxfeatures =nrow(msidata) + pixelcount = ncol(msidata) + minmz = round(min(mz(msidata)), digits=2) + maxmz = round(max(mz(msidata)), digits=2) + peak_binned = c(minmz, maxmz,maxfeatures, pixelcount) + QC_numbers= cbind(QC_numbers, peak_binned) + vectorofactions = append(vectorofactions, "peak binned") + print(plot(msidata, pixel=random_spectra)) + title("Spectra after peak binning", outer=TRUE, line=0) + + ############################### Data reduction ########################### #elif str( $method.methods_conditional.preprocessing_method) == 'Data_reduction': @@ -324,23 +335,6 @@ print('resample reduction') msidata = reduceDimension(msidata, method="resample", step=$method.methods_conditional.methods_for_reduction.resample_step) - - #elif str( $method.methods_conditional.methods_for_reduction.reduction_method) == 'peaks': - print('peaks reduction') - - #if str( $method.methods_conditional.methods_for_reduction.ref_type.reference_datatype) == 'table': - - reference_table = read.delim("$method.methods_conditional.methods_for_reduction.ref_type.mz_tabular", header = $method.methods_conditional.methods_for_reduction.ref_type.feature_header, stringsAsFactors = FALSE) - reference_column = reference_table[,$method.methods_conditional.methods_for_reduction.ref_type.feature_column] - peak_reference = reference_column[reference_column>min(mz(msidata)) & reference_column<max(mz(msidata))] - - #elif str( $method.methods_conditional.methods_for_reduction.ref_type.reference_datatype) == 'msidata_ref': - - peak_reference = loadRData('$method.methods_conditional.methods_for_reduction.ref_type.peaks_msidata') - - #end if - - msidata = reduceDimension(msidata, method="peaks", ref=peak_reference, type="$method.methods_conditional.methods_for_reduction.peaks_type") #end if ## coercition into new format @@ -447,6 +441,7 @@ <option value="Peak_picking">Peak picking</option> <option value="Peak_alignment">Peak alignment</option> <option value="Peak_filtering">Peak filtering</option> + <option value="Peak_binning">Peak binning to reference peaks</option> <option value="Data_reduction">Data reduction</option> <option value="Transformation">Transformation</option> </param> @@ -464,7 +459,7 @@ <param name="blocks_baseline" type="integer" value="500" label="Blocks"/> <param name="spar_baseline" type="float" value="1.0" label="Spar value" - help = "Smoothing parameter for the spline smoothing + help="Smoothing parameter for the spline smoothing applied to the spectrum in order to decide the cutoffs for throwing away false noise spikes that might occur inside peaks"/> </when> @@ -515,7 +510,7 @@ <when value="mad"/> <when value="simple"/> </conditional> - <param name="imzml_output" type="boolean" label="imzML output in processed format" truevalue="proc_format" falsevalue="cont_format" help= "Processed imzML works only in MALDIquant tools, not yet in MSI tools (Cardinal)"/> + <param name="imzml_output" type="boolean" label="imzML output in processed format" checked="True" truevalue="proc_format" falsevalue="cont_format"/> </when> <when value="Peak_alignment"> <param name="value_diffalignment" type="float" value="200" @@ -534,17 +529,35 @@ <expand macro="reading_1_column_mz_tabular" label="Tabular file with m/z features to use for alignment. Only the m/z values from the tabular file will be kept."/> </when> </conditional> - <param name="imzml_output" type="boolean" label="imzML output in processed format" truevalue="proc_format" falsevalue="cont_format" help= "Processed imzML works only in MALDIquant tools, not yet in MSI tools (Cardinal)"/> + <param name="imzml_output" type="boolean" label="imzML output in processed format" checked="True" truevalue="proc_format" falsevalue="cont_format" help= "Processed imzML works only in MALDIquant tools, not yet in MSI tools (Cardinal)"/> </when> <when value="Peak_filtering"> <param name="frequ_filtering" type="float" value="0.01" max="1" min="0" label="Minimum frequency" help="Peaks that occur in the dataset in lesser proportion than this will be dropped (0.01 --> filtering for 1% of spectra)"/> </when> + <when value="Peak_binning"> + <expand macro="reading_1_column_mz_tabular" label="A reference to which the peaks are binned." help="Tabular file with m/z features to extract from input file"/> + <param name="peakbin_tol" value="NA" type="text" label="The tolerance to be used when matching the m/z features in the dataset to the reference. If this is NA, then automatically guess a resolution from the data." > + <sanitizer invalid_char=""> + <valid initial="string.digits"> + <add value="NA" /> + </valid> + </sanitizer> + </param> + <param name="peakbin_units" display="radio" type="select" label="The units to use for the tolerance."> + <option value="mz" >mz</option> + <option value="ppm" selected="True" >ppm</option> + </param> + <param name="peaks_type" type="select" display="radio" + label="Should the peak height or area under the curve be taken as the intensity value?"> + <option value="height" selected="True">height</option> + <option value="area">area</option> + </param> + </when> <when value="Data_reduction"> <conditional name="methods_for_reduction"> <param name="reduction_method" type="select" label="Reduction method"> <option value="bin" selected="True">bin</option> <option value="resample">resample</option> - <option value="peaks">peaks</option> </param> <when value="bin"> <param name="bin_width" type="float" value="1" @@ -565,25 +578,6 @@ <param name="resample_step" type="float" value="1" label="The step size in m/z" help="Step size must be greater than range of m/z values divided by number of m/z features"/> </when> - <when value="peaks"> - <param name="peaks_type" type="select" display="radio" - label="Should the peak height or area under the curve be taken as the intensity value?"> - <option value="height" selected="True">height</option> - <option value="area">area</option> - </param> - <conditional name="ref_type"> - <param name="reference_datatype" type="select" label="Choose reference datatype"> - <option value="table" selected="True">tabular file</option> - <option value="msidata_ref">msidata file</option> - </param> - <when value="table"> - <expand macro="reading_1_column_mz_tabular" label="Tabular file with m/z features to extract from input file"/> - </when> - <when value="msidata_ref"> - <param name="peaks_msidata" type="data" format="rdata" label="Picked and aligned Cardinal MSImageSet saved as RData"/> - </when> - </conditional> - </when> </conditional> </when> <when value="Transformation"> @@ -635,11 +629,13 @@ <param name="blocks_picking" value="3"/> <param name="window_picking" value="3"/> <param name="SNR_picking_method" value="3"/> + <param name="imzml_output" value="cont_format"/> </conditional> </repeat> <repeat name="methods"> <conditional name="methods_conditional"> <param name="preprocessing_method" value="Peak_alignment"/> + <param name="imzml_output" value="cont_format"/> </conditional> </repeat> <repeat name="methods"> @@ -673,11 +669,13 @@ <conditional name="methods_for_picking"> <param name="picking_method" value="adaptive"/> </conditional> + <param name="imzml_output" value="cont_format"/> </conditional> </repeat> <repeat name="methods"> <conditional name="methods_conditional"> <param name="preprocessing_method" value="Peak_alignment"/> + <param name="imzml_output" value="cont_format"/> </conditional> </repeat> <output name="QC_overview" file="preprocessing_results2.pdf" compare="sim_size"/> @@ -699,27 +697,19 @@ <repeat name="methods"> <conditional name="methods_conditional"> <param name="preprocessing_method" value="Peak_picking"/> - <param name="blocks_picking" value="100"/> + <param name="blocks_picking" value="20"/> <param name="window_picking" value="5"/> - <param name="SNR_picking_method" value="3"/> + <param name="SNR_picking_method" value="2"/> <conditional name="methods_for_picking"> <param name="picking_method" value="mad"/> </conditional> + <param name="imzml_output" value="proc_format"/> </conditional> - <param name="imzml_output" value="proc_format"/> </repeat> <repeat name="methods"> <conditional name="methods_conditional"> <param name="preprocessing_method" value="Peak_alignment"/> - </conditional> - <param name="imzml_output" value="proc_format"/> - </repeat> - <repeat name="methods"> - <conditional name="methods_conditional"> - <param name="preprocessing_method" value="Transformation"/> - <conditional name="transf_conditional"> - <param name="trans_type" value="log2"/> - </conditional> + <param name="imzml_output" value="proc_format"/> </conditional> </repeat> <output name="QC_overview" file="preprocessing_results3.pdf" compare="sim_size"/> @@ -762,7 +752,7 @@ <conditional name="methods_conditional"> <param name="preprocessing_method" value="Transformation"/> <conditional name="transf_conditional"> - <param name="trans_type" value="sqrt"/> + <param name="trans_type" value="log2"/> </conditional> </conditional> </repeat> @@ -799,12 +789,13 @@ - Peak picking: relevant peaks are picked while noise-peaks are removed (needs peak alignment afterwards) - Peak alignment: only possible after peak picking, m/z inaccuracies are removed by alignment of same peaks to a common m/z value; if no reference is given the peaks are aligned to the local maxima of the mean spectrum of the current dataset; external reference data can be used from another MSI data file or a tabular file with m/z values, but then only the m/z from the reference will be kept - Peak filtering: removes peaks that occur only in a small proportion of pixels. If not sure which cut off to choose run quality control tool first and decide according to the number of peaks per m/z plot -- Data reduction: binning, resampling or peak filtering to reduce data +- Peak binning: extracts peaks intensities (from a profile dataset) for a list of m/z (reference) values +- Data reduction: binning or resampling to reduce data - Transformation: log2 or squareroot transformation of all intensities; when using log2 transformation zero intensities will become NA, this can lead to compatibility problems. **Output** -- MSI data as continuous imzML file (option to output processed imzML file only after peak picking/peak alignment; but is not yet compatible with other MSI tools) +- MSI data as continuous or processed imzML file - pdf with key values and four random mass spectra after each processing step ]]>
--- a/test-data/112_auto_combined.imzml Wed Mar 25 08:13:17 2020 -0400 +++ b/test-data/112_auto_combined.imzml Thu Apr 23 08:07:20 2020 -0400 @@ -9,8 +9,8 @@ <fileContent> <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" /> <cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" /> - <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="a0620366-fee2-4a2a-a643-0f0e0c9ae5a6" /> - <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="9bcd78ace1e6441dc527501b5eb3994fcf15b894" /> + <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="de720b1f-c3fa-4596-b054-284efaff29fc" /> + <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="040b9782d76e25ebe9a6b7c27fdda7e27e711674" /> <cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" /> </fileContent> </fileDescription> @@ -42,7 +42,7 @@ </sample> </sampleList> <softwareList count="1"> - <software id="Cardinal" version="2.2.6"> + <software id="Cardinal" version="2.4.0"> <cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" /> </software> </softwareList> @@ -78,6 +78,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="1.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -105,6 +107,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="1.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -132,6 +136,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="1.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -159,6 +165,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="7" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="7.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -186,6 +194,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="7" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="7.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -213,6 +223,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="7" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="7.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -240,6 +252,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="9" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="9.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -267,6 +281,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="10" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="10.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -294,6 +310,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="9" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="9.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -321,6 +339,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="10" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="10.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -348,6 +368,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="9" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="9.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -375,6 +397,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="10" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="10.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -402,6 +426,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="15" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="15.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -429,6 +455,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="15" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="15.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -456,6 +484,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="15" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="15.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2">
--- a/test-data/112_auto_combined.imzml.txt Wed Mar 25 08:13:17 2020 -0400 +++ b/test-data/112_auto_combined.imzml.txt Thu Apr 23 08:07:20 2020 -0400 @@ -1,4 +1,4 @@ imzML file: total 556 --rw-r--r-- 1 meli meli 537552 Dez 11 00:10 ibd --rw-r--r-- 1 meli meli 25811 Dez 11 00:10 imzml +-rw-r--r-- 1 meli meli 537552 Apr 21 12:46 ibd +-rw-r--r-- 1 meli meli 27497 Apr 21 12:46 imzml
--- a/test-data/123_combined.imzml Wed Mar 25 08:13:17 2020 -0400 +++ b/test-data/123_combined.imzml Thu Apr 23 08:07:20 2020 -0400 @@ -9,8 +9,8 @@ <fileContent> <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" /> <cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" /> - <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="8421b4d5-42be-4040-9d94-0398a40d6121" /> - <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="d2cf2df8db9b95afd23834703bc933df1098bb6d" /> + <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="c9f19079-a92c-4995-b4ee-48d2766994a8" /> + <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="889b1020d3d844330f13a360be4b2bd0b65d11a1" /> <cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" /> </fileContent> </fileDescription> @@ -42,7 +42,7 @@ </sample> </sampleList> <softwareList count="1"> - <software id="Cardinal" version="2.2.6"> + <software id="Cardinal" version="2.4.0"> <cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" /> </software> </softwareList> @@ -78,6 +78,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="1.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -105,6 +107,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="1.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -132,6 +136,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="1.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -159,6 +165,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="3" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="3.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -186,6 +194,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="4" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="4.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -213,6 +223,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="3" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="3.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -240,6 +252,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="4" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="4.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -267,6 +281,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="3" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="3.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -294,6 +310,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="4" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="4.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -321,6 +339,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="9" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="9.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -348,6 +368,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="9" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="9.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -375,6 +397,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="9" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="9.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2">
--- a/test-data/123_combined.imzml.txt Wed Mar 25 08:13:17 2020 -0400 +++ b/test-data/123_combined.imzml.txt Thu Apr 23 08:07:20 2020 -0400 @@ -1,4 +1,4 @@ imzML file: total 452 --rw-r--r-- 1 meli meli 436764 Dez 11 00:02 ibd --rw-r--r-- 1 meli meli 21511 Dez 11 00:02 imzml +-rw-r--r-- 1 meli meli 436764 Apr 21 12:41 ibd +-rw-r--r-- 1 meli meli 22855 Apr 21 12:41 imzml
--- a/test-data/123_combined_auto.imzml Wed Mar 25 08:13:17 2020 -0400 +++ b/test-data/123_combined_auto.imzml Thu Apr 23 08:07:20 2020 -0400 @@ -9,8 +9,8 @@ <fileContent> <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" /> <cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" /> - <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="c12d4d26-5ff1-4c3c-99ea-95e0858faf36" /> - <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="147d6aa7f71a366246c93d750fcc9240b84c748f" /> + <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="386d1a7c-e065-4bf1-96a6-019586133b29" /> + <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="9bdafd878211e7d0c8fd0ef11bd534cbacfe7d40" /> <cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" /> </fileContent> </fileDescription> @@ -42,7 +42,7 @@ </sample> </sampleList> <softwareList count="1"> - <software id="Cardinal" version="2.2.6"> + <software id="Cardinal" version="2.4.0"> <cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" /> </software> </softwareList> @@ -78,6 +78,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="1.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -105,6 +107,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="1.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -132,6 +136,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="1.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -159,6 +165,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="7" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="7.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -186,6 +194,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="8" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="8.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -213,6 +223,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="7" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="7.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -240,6 +252,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="8" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="8.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -267,6 +281,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="7" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="7.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -294,6 +310,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="8" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="8.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -321,6 +339,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="9" /> + <userParam name="3DPositionX" value="1.000000" /> + <userParam name="3DPositionY" value="9.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -348,6 +368,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="10" /> + <userParam name="3DPositionX" value="1.000000" /> + <userParam name="3DPositionY" value="10.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -375,6 +397,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="11" /> + <userParam name="3DPositionX" value="1.000000" /> + <userParam name="3DPositionY" value="11.000000" /> </scan> </scanList> <binaryDataArrayList count="2">
--- a/test-data/123_combined_auto.imzml.txt Wed Mar 25 08:13:17 2020 -0400 +++ b/test-data/123_combined_auto.imzml.txt Thu Apr 23 08:07:20 2020 -0400 @@ -1,4 +1,4 @@ imzML file: total 452 --rw-r--r-- 1 meli meli 436764 Dez 11 00:05 ibd --rw-r--r-- 1 meli meli 21514 Dez 11 00:05 imzml +-rw-r--r-- 1 meli meli 436764 Apr 21 12:43 ibd +-rw-r--r-- 1 meli meli 22860 Apr 21 12:43 imzml
--- a/test-data/12_combined.imzml Wed Mar 25 08:13:17 2020 -0400 +++ b/test-data/12_combined.imzml Thu Apr 23 08:07:20 2020 -0400 @@ -9,8 +9,8 @@ <fileContent> <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value="" /> <cvParam cvRef="MS" accession="MS:1000128" name="profile spectrum" value="" /> - <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="e9aca5c3-32c8-416b-a9e9-e40ba239ce32" /> - <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="c0c53177dc3a008c7a18ba10fe139ccaecc295a2" /> + <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="57f26041-833d-4843-ba25-0037f2c35f51" /> + <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="c271b37214900da9960cd3bcb748cc5bc377cfec" /> <cvParam cvRef="IMS" accession="IMS:1000030" name="continuous" value="" /> </fileContent> </fileDescription> @@ -42,7 +42,7 @@ </sample> </sampleList> <softwareList count="1"> - <software id="Cardinal" version="2.2.6"> + <software id="Cardinal" version="2.4.0"> <cvParam cvRef="MS" accession="MS:1000799" name="custom unreleased software tool" value="" /> </software> </softwareList> @@ -78,6 +78,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="1.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -105,6 +107,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="1.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -132,6 +136,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="1" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="1.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -159,6 +165,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="7" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="7.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -186,6 +194,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="8" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="1" /> + <userParam name="3DPositionX" value="8.000000" /> + <userParam name="3DPositionY" value="1.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -213,6 +223,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="7" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="7.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -240,6 +252,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="8" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="2" /> + <userParam name="3DPositionX" value="8.000000" /> + <userParam name="3DPositionY" value="2.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -267,6 +281,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="7" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="7.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2"> @@ -294,6 +310,8 @@ <referenceableParamGroupRef ref="scan1" /> <cvParam cvRef="IMS" accession="IMS:1000050" name="position x" value="8" /> <cvParam cvRef="IMS" accession="IMS:1000051" name="position y" value="3" /> + <userParam name="3DPositionX" value="8.000000" /> + <userParam name="3DPositionY" value="3.000000" /> </scan> </scanList> <binaryDataArrayList count="2">
--- a/test-data/12_combined.imzml.txt Wed Mar 25 08:13:17 2020 -0400 +++ b/test-data/12_combined.imzml.txt Thu Apr 23 08:07:20 2020 -0400 @@ -1,4 +1,4 @@ imzML file: total 352 --rw-r--r-- 1 meli meli 335976 Dez 11 00:07 ibd --rw-r--r-- 1 meli meli 17217 Dez 11 00:07 imzml +-rw-r--r-- 1 meli meli 335976 Apr 21 12:45 ibd +-rw-r--r-- 1 meli meli 18225 Apr 21 12:45 imzml
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--- a/test-data/features_out3.tabular Wed Mar 25 08:13:17 2020 -0400 +++ b/test-data/features_out3.tabular Thu Apr 23 08:07:20 2020 -0400 @@ -1,1200 +1,1200 @@ mz_names mz sample_mean sample_median sample_sd sample_sem intensity_sum number_peaks -mz_300.08 300.083343505859 0.0292992062038845 0 0.0878976186116536 300 0.263692855834961 1 -mz_300.17 300.166687011719 0.00287774681217141 0 0.00863324043651422 300 0.0258997213095427 1 +mz_300.083343505859 300.083343505859 0.0292992062038845 0 0.0878976186116536 300 0.263692855834961 1 +mz_300.166687011719 300.166687011719 0.00287774681217141 0 0.00863324043651422 300 0.0258997213095427 1 mz_300.25 300.25 1.77280128848483e-10 0 5.31840386545449e-10 300 1.59552115963635e-09 1 -mz_300.33 300.333343505859 5.14883475361611e-11 0 1.54465042608483e-10 300 4.6339512782545e-10 1 -mz_300.42 300.416687011719 4.0139211399115e-12 0 1.20417634197345e-11 300 3.61252902592035e-11 1 +mz_300.333343505859 300.333343505859 5.14883475361611e-11 0 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--- a/test-data/int_matrix3.tabular Wed Mar 25 08:13:17 2020 -0400 +++ b/test-data/int_matrix3.tabular Thu Apr 23 08:07:20 2020 -0400 @@ -1,1200 +1,1200 @@ mz_name xy_1_1 xy_2_1 xy_3_1 xy_1_2 xy_2_2 xy_3_2 xy_1_3 xy_2_3 xy_3_3 -mz_300.08 0 0 0 0 0.263692855834961 0 0 0 0 -mz_300.17 0 0 0 0 0.0258997213095427 0 0 0 0 +mz_300.083343505859 0 0 0 0 0.263692855834961 0 0 0 0 +mz_300.166687011719 0 0 0 0 0.0258997213095427 0 0 0 0 mz_300.25 0 1.59552115963635e-09 0 0 0 0 0 0 0 -mz_300.33 0 4.6339512782545e-10 0 0 0 0 0 0 0 -mz_300.42 0 3.61252902592035e-11 0 0 0 0 0 0 0 +mz_300.333343505859 0 4.6339512782545e-10 0 0 0 0 0 0 0 +mz_300.416687011719 0 3.61252902592035e-11 0 0 0 0 0 0 0 mz_300.5 0 0 0 0 4.9563379434403e-05 0 0 0 0 -mz_300.58 0 0 0 0 3.55600786861032e-05 0 0 0 0 -mz_300.67 0 0 0 0 6.54657515042345e-06 0 0 0 0 +mz_300.583343505859 0 0 0 0 3.55600786861032e-05 0 0 0 0 +mz_300.666687011719 0 0 0 0 6.54657515042345e-06 0 0 0 0 mz_300.75 0 1.1722580913788e-13 0 0 0 0 0 0 0 -mz_300.83 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--- a/test-data/picked.imzml Wed Mar 25 08:13:17 2020 -0400 +++ b/test-data/picked.imzml Thu Apr 23 08:07:20 2020 -0400 @@ -8,8 +8,8 @@ <fileDescription> <fileContent> <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum"/> - <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="{3d75db19-25c6-4579-a1bc-fb0ee0bae869}"/> - <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="3fbb731b958a3ec73031a5894c29e3ef16586f39"/> + <cvParam cvRef="IMS" accession="IMS:1000080" name="universally unique identifier" value="{cb7c9edc-eee3-4159-a8a1-efdf5fc56a13}"/> + <cvParam cvRef="IMS" accession="IMS:1000091" name="ibd SHA-1" value="f3e61f4699108e65bb678cfbbd6208be562f11c9"/> <cvParam cvRef="IMS" accession="IMS:1000031" name="processed"/> <userParam name="MALDIquantForeign" value="MALDIquant object(s) exported to mzML"/> </fileContent>
--- a/test-data/picked.imzml.txt Wed Mar 25 08:13:17 2020 -0400 +++ b/test-data/picked.imzml.txt Thu Apr 23 08:07:20 2020 -0400 @@ -1,4 +1,4 @@ imzML file: total 192 --rw-r--r-- 1 meli meli 157984 Dez 11 00:03 ibd --rw-r--r-- 1 meli meli 35012 Dez 11 00:03 imzml +-rw-r--r-- 1 meli meli 157984 Apr 21 12:42 ibd +-rw-r--r-- 1 meli meli 35012 Apr 21 12:42 imzml
--- a/test-data/pixel_out3.tabular Wed Mar 25 08:13:17 2020 -0400 +++ b/test-data/pixel_out3.tabular Thu Apr 23 08:07:20 2020 -0400 @@ -1,4 +1,4 @@ -spectra_names x_values y_values pixel_order peaks_per_spectrum median_intensity spectrum_TIC maximum_intensity most_abundant_mz m/z count +spectra_names x_values y_values pixel_order peaks_per_spectrum median_intensity spectrum_TIC maximum_intensity most_abundant_mz mz_count xy_1_1 1 1 1 241 0 22.92 2.48 329.083343505859 0 xy_2_1 2 1 2 332 0 29.26 2.02 328.916687011719 0 xy_3_1 3 1 3 415 0 24.43 1.43 328.916687011719 0
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/pixel_out4.tabular Thu Apr 23 08:07:20 2020 -0400 @@ -0,0 +1,10 @@ +spectra_names x_values y_values pixel_order peaks_per_spectrum median_intensity spectrum_TIC maximum_intensity most_abundant_mz mz_count +xy_1_1 1 1 1 1662 0 121.85 3.05 152.928453433486 7 +xy_2_1 2 1 2 2512 0 182.32 4.76 153.081458377151 8 +xy_3_1 3 1 3 2523 0 161.81 3.48 152.989637050972 17 +xy_1_2 1 2 4 2508 0 200.96 4.6 153.081458377151 16 +xy_2_2 2 2 5 2273 0 135.31 2.38 328.905406095478 10 +xy_3_2 3 2 6 1908 0 108.4 1.97 171.257828125883 9 +xy_1_3 1 3 7 2160 0 127.85 2.27 153.173334812658 8 +xy_2_3 2 3 8 2523 0 168.27 3.83 152.989637050972 15 +xy_3_3 3 3 9 2788 0 243.54 9.24 153.081458377151 8
--- a/test-data/pixels_test6.tabular Wed Mar 25 08:13:17 2020 -0400 +++ b/test-data/pixels_test6.tabular Thu Apr 23 08:07:20 2020 -0400 @@ -2,24 +2,24 @@ xy_1_1 1 1 A xy_2_1 2 1 A xy_3_1 3 1 B -xy_4_1 4 1 A -xy_1_2 1 2 A -xy_2_2 2 2 A +xy_4_1 4 1 C +xy_1_2 1 2 C +xy_2_2 2 2 C xy_3_2 3 2 A xy_4_2 4 2 A xy_1_3 1 3 A xy_2_3 2 3 B -xy_3_3 3 3 A +xy_3_3 3 3 C xy_4_3 4 3 A -xy_10_1 10 1 A -xy_11_1 11 1 A -xy_12_1 12 1 A +xy_10_1 10 1 C +xy_11_1 11 1 C +xy_12_1 12 1 C xy_13_1 13 1 B -xy_10_2 10 2 B +xy_10_2 10 2 C xy_11_2 11 2 B -xy_12_2 12 2 A -xy_13_2 13 2 B -xy_10_3 10 3 A -xy_11_3 11 3 A +xy_12_2 12 2 C +xy_13_2 13 2 C +xy_10_3 10 3 C +xy_11_3 11 3 C xy_12_3 12 3 B -xy_13_3 13 3 A +xy_13_3 13 3 C
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/spectra_1_pixel.tabular Thu Apr 23 08:07:20 2020 -0400 @@ -0,0 +1,3 @@ +1 1 +2 2 +3 3
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/toplabels_proc.tabular Thu Apr 23 08:07:20 2020 -0400 @@ -0,0 +1,101 @@ +mz r k s classes centers tstatistics p.values adj.p.values +1199 1 2 0 1 0 0 1 1 +1200 1 2 0 1 3.06556174490187 0 1 1 +1201 1 2 0 1 1.24045880635579 0 1 1 +1202 1 2 0 1 0.269693666034275 0 1 1 +1203 1 2 0 1 0 0 1 1 +1204 1 2 0 1 0 0 1 1 +1205 1 2 0 1 0 0 1 1 +1206 1 2 0 1 0 0 1 1 +1207 1 2 0 1 0 0 1 1 +1208 1 2 0 1 0 0 1 1 +1209 1 2 0 1 1.43794178962708 0 1 1 +1210 1 2 0 1 0.82622406217787 0 1 1 +1211 1 2 0 1 0.249723381466336 0 1 1 +1212 1 2 0 1 0 0 1 1 +1213 1 2 0 1 0 0 1 1 +1214 1 2 0 1 0.247201071845161 0 1 1 +1215 1 2 0 1 0.517291307449341 0 1 1 +1216 1 2 0 1 0 0 1 1 +1217 1 2 0 1 0 0 1 1 +1218 1 2 0 1 0 0 1 1 +1219 1 2 0 1 0 0 1 1 +1220 1 2 0 1 0.278993447621663 0 1 1 +1221 1 2 0 1 0 0 1 1 +1222 1 2 0 1 0.241794321272108 0 1 1 +1223 1 2 0 1 1.01245986090766 0 1 1 +1224 1 2 0 1 0.803900904125638 0 1 1 +1225 1 2 0 1 0.456217077043321 0 1 1 +1226 1 2 0 1 0 0 1 1 +1227 1 2 0 1 0 0 1 1 +1228 1 2 0 1 0 0 1 1 +1229 1 2 0 1 0 0 1 1 +1230 1 2 0 1 0 0 1 1 +1231 1 2 0 1 0 0 1 1 +1232 1 2 0 1 0 0 1 1 +1233 1 2 0 1 0 0 1 1 +1234 1 2 0 1 0 0 1 1 +1235 1 2 0 1 0 0 1 1 +1236 1 2 0 1 0 0 1 1 +1237 1 2 0 1 0 0 1 1 +1238 1 2 0 1 0 0 1 1 +1239 1 2 0 1 0 0 1 1 +1240 1 2 0 1 0.517177846696642 0 1 1 +1241 1 2 0 1 0 0 1 1 +1242 1 2 0 1 0 0 1 1 +1243 1 2 0 1 0 0 1 1 +1244 1 2 0 1 0.220909158388774 0 1 1 +1245 1 2 0 1 0.441907816463047 0 1 1 +1246 1 2 0 1 0 0 1 1 +1247 1 2 0 1 0 0 1 1 +1248 1 2 0 1 0 0 1 1 +1249 1 2 0 1 0 0 1 1 +1250 1 2 0 1 0 0 1 1 +1251 1 2 0 1 0 0 1 1 +1252 1 2 0 1 0 0 1 1 +1253 1 2 0 1 0 0 1 1 +1254 1 2 0 1 0 0 1 1 +1255 1 2 0 1 0 0 1 1 +1256 1 2 0 1 0 0 1 1 +1257 1 2 0 1 0 0 1 1 +1258 1 2 0 1 0 0 1 1 +1259 1 2 0 1 0 0 1 1 +1260 1 2 0 1 0 0 1 1 +1261 1 2 0 1 0.32789675394694 0 1 1 +1262 1 2 0 1 0.268932872348362 0 1 1 +1263 1 2 0 1 0 0 1 1 +1264 1 2 0 1 2.64317909876506 0 1 1 +1265 1 2 0 1 1.4933132065667 0 1 1 +1266 1 2 0 1 0 0 1 1 +1267 1 2 0 1 0.584092458089193 0 1 1 +1268 1 2 0 1 2.51373351944817 0 1 1 +1269 1 2 0 1 1.80340676837497 0 1 1 +1270 1 2 0 1 0 0 1 1 +1271 1 2 0 1 0 0 1 1 +1272 1 2 0 1 0 0 1 1 +1273 1 2 0 1 0 0 1 1 +1274 1 2 0 1 0 0 1 1 +1275 1 2 0 1 0 0 1 1 +1276 1 2 0 1 0 0 1 1 +1277 1 2 0 1 0 0 1 1 +1278 1 2 0 1 0 0 1 1 +1279 1 2 0 1 0 0 1 1 +1280 1 2 0 1 0 0 1 1 +1281 1 2 0 1 0.250744581222534 0 1 1 +1282 1 2 0 1 0.760214355256822 0 1 1 +1283 1 2 0 1 0 0 1 1 +1284 1 2 0 1 0 0 1 1 +1285 1 2 0 1 0 0 1 1 +1286 1 2 0 1 0 0 1 1 +1287 1 2 0 1 0.238297859827677 0 1 1 +1288 1 2 0 1 0 0 1 1 +1289 1 2 0 1 1.15708703464932 0 1 1 +1290 1 2 0 1 1.00530293252733 0 1 1 +1291 1 2 0 1 0.249645392100016 0 1 1 +1292 1 2 0 1 0 0 1 1 +1293 1 2 0 1 0 0 1 1 +1294 1 2 0 1 0 0 1 1 +1295 1 2 0 1 0 0 1 1 +1296 1 2 0 1 0.231536282433404 0 1 1 +1297 1 2 0 1 2.14849718411764 0 1 1 +1298 1 2 0 1 0.742050197389391 0 1 1
--- a/test-data/toplabels_skm.tabular Wed Mar 25 08:13:17 2020 -0400 +++ b/test-data/toplabels_skm.tabular Thu Apr 23 08:07:20 2020 -0400 @@ -1,21 +1,21 @@ mz r k cluster centers withinss betweenss -1199.55615234375 3 3 1 81 154 3661.33333333333 -1199.55615234375 3 3 2 12.3333333333333 18.6666666666667 3661.33333333333 -1199.55615234375 3 3 3 37 0 3661.33333333333 -1199.59753417969 3 3 1 84 137.2 3658.13333333333 -1199.59753417969 3 3 2 14.3333333333333 144.666666666667 3658.13333333333 -1199.59753417969 3 3 3 34.6 0 3658.13333333333 -1199.55615234375 1 3 1 49.3333333333333 1504.66666666667 2198 -1199.55615234375 1 3 2 12.3333333333333 112.666666666667 2198 -1199.55615234375 1 3 3 39.3333333333333 18.6666666666667 2198 -1199.55615234375 2 3 1 49.3333333333333 1504.66666666667 2198 -1199.55615234375 2 3 2 12.3333333333333 112.666666666667 2198 -1199.55615234375 2 3 3 39.3333333333333 18.6666666666667 2198 -1199.63891601562 3 3 1 62 45.2 2049.02222222222 -1199.63891601562 3 3 2 11 26 2049.02222222222 -1199.63891601562 3 3 3 30.4 0 2049.02222222222 -1199.55615234375 2 2 1 44.3333333333333 1767.33333333333 2048 -1199.55615234375 2 2 2 12.3333333333333 18.6666666666667 2048 -1199.55615234375 3 2 1 44.3333333333333 1767.33333333333 2048 -1199.55615234375 3 2 2 12.3333333333333 18.6666666666667 2048 -1199.59753417969 1 3 1 48 1946 1784.66666666667 +329.083343505859 1 3 1 0.708310013016065 0 3.15454318073589 +329.083343505859 1 3 2 2.06111800670624 0.348399350284836 3.15454318073589 +329.083343505859 1 3 3 1.72517621517181 0.549843039511264 3.15454318073589 +329.083343505859 2 3 1 0.708310013016065 0 3.15454318073589 +329.083343505859 2 3 2 2.06111800670624 0.348399350284836 3.15454318073589 +329.083343505859 2 3 3 1.72517621517181 0.549843039511264 3.15454318073589 +329.083343505859 3 3 1 0.708310013016065 0 3.15454318073589 +329.083343505859 3 3 2 2.06111800670624 0.348399350284836 3.15454318073589 +329.083343505859 3 3 3 1.72517621517181 0.549843039511264 3.15454318073589 +329 1 3 1 0.982837170362473 0 3.09113153043007 +329 1 3 2 2.40426647663116 0.0706077629095319 3.09113153043007 +329 1 3 3 1.07743680477142 0.879613918408614 3.09113153043007 +329 2 3 1 0.982837170362473 0 3.09113153043007 +329 2 3 2 2.40426647663116 0.0706077629095319 3.09113153043007 +329 2 3 3 1.07743680477142 0.879613918408614 3.09113153043007 +329 3 3 1 0.982837170362473 0 3.09113153043007 +329 3 3 2 2.40426647663116 0.0706077629095319 3.09113153043007 +329 3 3 3 1.07743680477142 0.879613918408614 3.09113153043007 +329 1 2 1 0.996351403849466 0.887284567691734 3.08346088114695 +329 1 2 2 2.40426647663116 0.0706077629095319 3.08346088114695
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