# HG changeset patch
# User workflow4metabolomics
# Date 1728301219 0
# Node ID 7c20fbf53fbf2e7ede7f21ed62fe419454549784

planemo upload for repository https://github.com/workflow4metabolomics/tools-metabolomics commit f85839922690f81d3ec5876d1b7981e76e36d363

diff -r 000000000000 -r 7c20fbf53fbf README.md
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/README.md	Mon Oct 07 11:40:19 2024 +0000
@@ -0,0 +1,56 @@
+# mzXML Shaper
+
+
+Metadata
+-----------
+
+ * **@name**: mz(X)ML Shaper
+ * **@galaxyID**: mzxmlshaper
+ * **@version**: 1.0.0
+ * **@authors**: Original code: Quentin Ruin (Contractual engineer - PFEM - INRAE - MetaboHUB) - Maintainer: Melanie Petera (PFEM - INRAE - MetaboHUB)
+ * **@init date**: 2024, September
+ * **@main usage**: This tool enables the conversion netCDF, mzML or mzXML files into W4M's XCMS mz(X)ML supported file formats
+
+ 
+Context
+-----------
+
+The tool was created to cope with unsupported file formats that may not be read by W4M's Galaxy XCMS.
+
+It can be used for any purpose necessitating standardized mzML or mzXML files, be it visualization in a third-party software, local workflows or W4M XCMS workflows.  
+
+User interface is based on the Galaxy platform (homepage: https://galaxyproject.org/). It is an open, web-based platform for data intensive biomedical research. 
+Whether on the free public server or your own instance, you can perform, reproduce, and share complete analyses.
+
+ 
+Configuration
+-----------
+
+### Requirement:
+ * R software: version = 4.3.3 recommended
+ * bioconductor-msdata = 0.42.0
+ * bioconductor-mzr = 2.36.0
+ * r-w4mrutils = 1.0.0
+
+Technical description
+-----------
+
+Main files:
+
+- mzXMLShaper.R: R function (core script)
+- mzXMLShaper.xml: XML wrapper (interface for Galaxy)
+- ko16.CDF: netCDF test file from faahKO Bioconductor package (https://www.bioconductor.org/packages/release/data/experiment/html/faahKO.html)
+- ko16.mzml: ko.CDF file converted to mzML using mzR R package
+- ko16.mzXml: ko.CDF file converted to mzXML using mzR R package
+
+Services provided
+-----------
+
+ * Help and support: https://community.france-bioinformatique.fr/c/workflow4metabolomics/10
+                     
+
+
+License
+-----------
+
+ * GPL-3.0-or-later
diff -r 000000000000 -r 7c20fbf53fbf mzXMLShaper.R
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/mzXMLShaper.R	Mon Oct 07 11:40:19 2024 +0000
@@ -0,0 +1,46 @@
+#!/usr/bin/env Rscript
+
+# R version 4.3.3
+# Conversion tool mzXMLShaper.R (former cdf2mzml)
+# Author: Quentin RUIN
+# Creation date: 25/04/2023
+# Last updated: 09/09/2024
+
+cat("\nJob starting time:\n", format(Sys.time(), "%a %d %b %Y %X"), "\n\n")
+
+library(mzR)
+library(msdata)
+library("W4MRUtils")
+library("tools")
+
+args <- W4MRUtils::parse_args(args = commandArgs())
+
+cat("\n\n--------------------------------------------------------------------",
+    "\nParameters used by the 'mz(X)MLShaper' tool:\n\n")
+cat("--------------------------------------------------------------------\n\n")
+print(args)
+
+inputfilename <- args[[1]]
+outputfileformat <- args[[2]]
+outputfilename <- args[[3]]
+spectrum <- mzR::openMSfile(inputfilename)
+
+## Get the spectra
+pks <- mzR::spectra(spectrum)
+
+## Get the header
+hdr <- mzR::header(spectrum)
+
+if (outputfileformat == "mzml") {
+  writeMSData(pks, file = outputfilename, outformat = "mzml", header = hdr)
+}
+
+if (outputfileformat == "mzXml") {
+  writeMSData(pks, file = outputfilename, outformat = "mzxml", header = hdr)
+}
+
+cat("\n--------------------------------------------------------------------",
+    "\nInformation about R (version, Operating System, attached or loaded packages):\n\n")
+sessionInfo()
+cat("--------------------------------------------------------------------\n",
+    "\nJob ending time:\n", format(Sys.time(), "%a %d %b %Y %X"))
diff -r 000000000000 -r 7c20fbf53fbf mzXMLShaper.xml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/mzXMLShaper.xml	Mon Oct 07 11:40:19 2024 +0000
@@ -0,0 +1,151 @@
+<tool id="mzxmlshaper" name="Mz(X)ML Shaper" version="1.0.0+galaxy0" profile="21.01">
+  <description>
+    conversion into XCMS-supported mz(X)ML file formats
+  </description>
+  <requirements>
+    <requirement type="package" version="4.3.3">r-base</requirement>
+    <requirement type="package" version="0.42.0">bioconductor-msdata</requirement>
+    <requirement type="package" version="2.36.0">bioconductor-mzr</requirement>
+    <requirement type="package" version="1.0.0">r-w4mrutils</requirement>
+  </requirements>
+  <command detect_errors="aggressive"><![CDATA[
+    Rscript '$__tool_directory__/mzXMLShaper.R'
+      inputfilename '$infile'
+      outputfileformat '$outformat'
+      #if str($outformat) == 'mzml':
+        outputfilename '$mzml_file'
+      #elif str($outformat) == 'mzXml':
+        outputfilename '$mzXml_file'
+      #end if
+  ]]></command>
+  <inputs>
+    <param name="infile" type="data" format="mzml,mzxml,netcdf" label="File(s) to convert" help="file or collection"/>
+    <param name="outformat" type="select" label="Desired output format">
+      <option value="mzml">mzML</option>
+      <option value="mzXml">mzXML</option>
+    </param>
+  </inputs>
+  <outputs>
+    <data format="mzml" label="${infile.name}_converted.mzml" name="mzml_file">
+      <filter>outformat=="mzml"</filter>
+    </data>
+    <data format="mzxml" label="${infile.name}_converted.mzxml" name="mzXml_file">
+      <filter>outformat=="mzXml"</filter>
+    </data>
+  </outputs>
+  <tests>
+    <test expect_num_outputs="1">
+      <param name="infile" value="original_data/ko16.CDF"/>
+      <param name="outformat" value="mzml"/>
+      <output name="mzml_file" file="conversion_result_cdf_to_mzml.mzml" />
+    </test>
+    <test expect_num_outputs="1">
+      <param name="infile" value="original_data/ko16.CDF"/>
+      <param name="outformat" value="mzXml"/>
+      <output name="mzXml_file" file="conversion_result_cdf_to_mzxml.mzxml"/>
+    </test>
+    <test expect_num_outputs="1">
+      <param name="infile" value="original_data/ko16.mzXml"/>
+      <param name="outformat" value="mzml"/>
+      <output name="mzml_file" file="conversion_result_mzxml_to_mzml.mzml" />
+    </test>
+    <test expect_num_outputs="1">
+      <param name="infile" value="original_data/ko16.mzXml"/>
+      <param name="outformat" value="mzXml"/>
+      <output name="mzXml_file" file="conversion_result_mzxml_to_mzxml.mzxml"/>
+    </test>
+    <test expect_num_outputs="1">
+      <param name="infile" value="original_data/ko16.mzml"/>
+      <param name="outformat" value="mzml"/>
+      <output name="mzml_file" file="conversion_result_mzml_to_mzml.mzml" />
+    </test>
+    <test expect_num_outputs="1">
+      <param name="infile" value="original_data/ko16.mzml"/>
+      <param name="outformat" value="mzXml"/>
+      <output name="mzXml_file" file="conversion_result_mzml_to_mzxml.mzxml"/>
+    </test>
+  </tests>
+  <help><![CDATA[
+.. class:: infomark
+
+**Credits**
+  | **Original tool wrapping:** Quentin Ruin - INRAE - MetaboHUB
+  | **Tool maintainer:** Mélanie Pétéra - INRAE - MetaboHUB
+
+.. class:: infomark
+
+**Help and support:** https://community.france-bioinformatique.fr/c/workflow4metabolomics/10
+
+---------------------------------------------------
+
+******************
+Mz(X)ML Shaper
+******************
+===========
+DESCRIPTION
+===========
+
+This tool unables the user to convert any mass spectrometry file from netCDF (.cdf), .mzml or .mzxml format to "Pwiz-style" .mzml or .mzXml, as these are more often supported by the latest software. Files must be standard MS format (see Note below).
+It is based on the R package mzR. This package (https://github.com/sneumann/mzR/) allows the user to access, read and copy the content of common MS file formats such as netCDF, mzML and mzXML. The output copy can be made in a different format, thus converting the file.
+For more information about this package, see the related documentation (https://bioconductor.org/packages/release/bioc/html/mzR.html)
+
+---------------------------------------------------
+
+==========================
+ALIGNMENT WITH OTHER TOOLS
+==========================
+
+-----------
+INPUT FILES
+-----------
+
+Open format MS files (.netCDF, .mzML, .mzXML)
+
+------------
+OUTPUT FILES
+------------
+
+A file (or collection of files) converted in mzML or mzXML with the same name as the input file (except for the extension)
+
+----------------------------
+EXAMPLE OF WORKFLOW POSITION
+----------------------------
+
+Used as first step in any workflow supporting mzML or mzXML formats just before ReadMSData. 
+
+---------------------------------------------------
+
+===============
+TOOL PARAMETERS
+===============
+
+- Desired output format: mzML or MZXML 
+
+---------------------------------------------------
+
+==================
+OUTPUT DESCRIPTION
+==================
+
+Standardized MzML or mzXML files (depending on the user's configuration of the tool) 
+
+---------------------------------------------------
+
+==============
+EXAMPLE OF USE
+==============
+
+.netCDF file upload -> Mz(X)MLShaper -> ReadMSData -> any workflow
+
+------------
+KNOWN ISSUES
+------------
+
+MzR does not read Bruker's DataAnalysis mzML or mzXML files, as they are not "standard" or "Pwiz-style" files (August 2024). This might also be the case for other constructor-converted mzML/mzXML, in that case an "unsupported file format" error will happen. However, this tool is functional for ProteoWizard's MSConvert mzML/mzXML files.
+    
+  ]]>
+  </help>
+  <citations>
+    <citation type="doi">10.18129/B9.bioc.mzR</citation>
+  </citations>
+  </tool>
\ No newline at end of file
diff -r 000000000000 -r 7c20fbf53fbf test-data/conversion_result_cdf_to_mzml.mzml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/conversion_result_cdf_to_mzml.mzml	Mon Oct 07 11:40:19 2024 +0000
@@ -0,0 +1,39661 @@
+<?xml version="1.0" encoding="utf-8"?>
+<indexedmzML 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/mzML1.1.2_idx.xsd">
+  <mzML 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.xsd" id="" version="1.1.0">
+    <cvList count="2">
+      <cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="4.1.117" URI="https://raw.githubusercontent.com/HUPO-PSI/psi-ms-CV/master/psi-ms.obo"/>
+      <cv id="UO" fullName="Unit Ontology" version="09:04:2014" URI="https://raw.githubusercontent.com/bio-ontology-research-group/unit-ontology/master/unit.obo"/>
+    </cvList>
+    <fileDescription>
+      <fileContent>
+        <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value=""/>
+      </fileContent>
+    </fileDescription>
+    <softwareList count="1">
+      <software id="mzR" version="2.36.0">
+        <cvParam cvRef="MS" accession="MS:1002869" name="mzR" value=""/>
+      </software>
+    </softwareList>
+    <instrumentConfigurationList count="1">
+      <instrumentConfiguration id="IC">
+        <cvParam cvRef="MS" accession="MS:1000031" name="instrument model" value=""/>
+      </instrumentConfiguration>
+    </instrumentConfigurationList>
+    <dataProcessingList count="1">
+      <dataProcessing id="mzR_processing">
+        <processingMethod order="1" softwareRef="mzR">
+          <cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" value=""/>
+        </processingMethod>
+      </dataProcessing>
+    </dataProcessingList>
+    <run id="Experiment_1" defaultInstrumentConfigurationRef="IC">
+      <spectrumList count="1278" defaultDataProcessingRef="mzR_processing">
+        <spectrum index="0" id="scan=1" defaultArrayLength="424">
+          <cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1"/>
+          <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value=""/>
+          <cvParam cvRef="MS" accession="MS:1000528" name="lowest observed m/z" value="-1.0" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
+          <cvParam cvRef="MS" accession="MS:1000527" name="highest observed m/z" value="-1.0" unitCvRef="MS" unitAccession="MS:1000040" unitName="m/z"/>
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+          <scanList count="1">
+            <cvParam cvRef="MS" accession="MS:1000795" name="no combination" value=""/>
+            <scan>
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+              <cvParam cvRef="MS" accession="MS:1002476" name="ion mobility drift time" value="-1.0" unitCvRef="UO" unitAccession="UO:0000028" unitName="millisecond"/>
+            </scan>
+          </scanList>
+          <binaryDataArrayList count="2">
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+          <scanList count="1">
+            <cvParam cvRef="MS" accession="MS:1000795" name="no combination" value=""/>
+            <scan>
+              <cvParam cvRef="MS" accession="MS:1000016" name="scan start time" value="2502.943" unitCvRef="UO" unitAccession="UO:0000010" unitName="second"/>
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diff -r 000000000000 -r 7c20fbf53fbf test-data/conversion_result_cdf_to_mzxml.mzxml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/conversion_result_cdf_to_mzxml.mzxml	Mon Oct 07 11:40:19 2024 +0000
@@ -0,0 +1,23019 @@
+<?xml version="1.0" encoding="ISO-8859-1"?>
+<mzXML xmlns="http://sashimi.sourceforge.net/schema_revision/mzXML_3.2"
+       xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
+       xsi:schemaLocation="http://sashimi.sourceforge.net/schema_revision/mzXML_3.2 http://sashimi.sourceforge.net/schema_revision/mzXML_3.2/mzXML_idx_3.2.xsd">
+  <msRun scanCount="1278" startTime="PT2501.38S" endTime="PT4499.82S">
+    <dataProcessing>
+      <software type="conversion" name="mzR" version="2.36.0"/>
+      <processingOperation name="Conversion to mzXML"/>
+    </dataProcessing>
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+          totIonCurrent="1.203034e06">
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+          retentionTime="PT4100.76S"
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+          retentionTime="PT4119.54S"
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+          totIonCurrent="2.317122e06">
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diff -r 000000000000 -r 7c20fbf53fbf test-data/conversion_result_mzml_to_mzml.mzml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/conversion_result_mzml_to_mzml.mzml	Mon Oct 07 11:40:19 2024 +0000
@@ -0,0 +1,39661 @@
+<?xml version="1.0" encoding="utf-8"?>
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+      </instrumentConfiguration>
+    </instrumentConfigurationList>
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+          <cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" value=""/>
+        </processingMethod>
+      </dataProcessing>
+    </dataProcessingList>
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diff -r 000000000000 -r 7c20fbf53fbf test-data/conversion_result_mzml_to_mzxml.mzxml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/conversion_result_mzml_to_mzxml.mzxml	Mon Oct 07 11:40:19 2024 +0000
@@ -0,0 +1,23019 @@
+<?xml version="1.0" encoding="ISO-8859-1"?>
+<mzXML xmlns="http://sashimi.sourceforge.net/schema_revision/mzXML_3.2"
+       xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
+       xsi:schemaLocation="http://sashimi.sourceforge.net/schema_revision/mzXML_3.2 http://sashimi.sourceforge.net/schema_revision/mzXML_3.2/mzXML_idx_3.2.xsd">
+  <msRun scanCount="1278" startTime="PT2501.38S" endTime="PT4499.82S">
+    <dataProcessing>
+      <software type="conversion" name="mzR" version="2.36.0"/>
+      <processingOperation name="Conversion to mzXML"/>
+    </dataProcessing>
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+          scanType="Full"
+          centroided="0"
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+          retentionTime="PT2501.38S"
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+          totIonCurrent="7.02528e05">
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+          totIonCurrent="1.203034e06">
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+          retentionTime="PT4100.76S"
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+          retentionTime="PT4119.54S"
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+          totIonCurrent="2.317122e06">
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diff -r 000000000000 -r 7c20fbf53fbf test-data/conversion_result_mzxml_to_mzml.mzml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/conversion_result_mzxml_to_mzml.mzml	Mon Oct 07 11:40:19 2024 +0000
@@ -0,0 +1,39661 @@
+<?xml version="1.0" encoding="utf-8"?>
+<indexedmzML 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/mzML1.1.2_idx.xsd">
+  <mzML 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.xsd" id="" version="1.1.0">
+    <cvList count="2">
+      <cv id="MS" fullName="Proteomics Standards Initiative Mass Spectrometry Ontology" version="4.1.117" URI="https://raw.githubusercontent.com/HUPO-PSI/psi-ms-CV/master/psi-ms.obo"/>
+      <cv id="UO" fullName="Unit Ontology" version="09:04:2014" URI="https://raw.githubusercontent.com/bio-ontology-research-group/unit-ontology/master/unit.obo"/>
+    </cvList>
+    <fileDescription>
+      <fileContent>
+        <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value=""/>
+      </fileContent>
+    </fileDescription>
+    <softwareList count="1">
+      <software id="mzR" version="2.36.0">
+        <cvParam cvRef="MS" accession="MS:1002869" name="mzR" value=""/>
+      </software>
+    </softwareList>
+    <instrumentConfigurationList count="1">
+      <instrumentConfiguration id="IC">
+        <cvParam cvRef="MS" accession="MS:1000031" name="instrument model" value=""/>
+      </instrumentConfiguration>
+    </instrumentConfigurationList>
+    <dataProcessingList count="1">
+      <dataProcessing id="mzR_processing">
+        <processingMethod order="1" softwareRef="mzR">
+          <cvParam cvRef="MS" accession="MS:1000544" name="Conversion to mzML" value=""/>
+        </processingMethod>
+      </dataProcessing>
+    </dataProcessingList>
+    <run id="Experiment_1" defaultInstrumentConfigurationRef="IC">
+      <spectrumList count="1278" defaultDataProcessingRef="mzR_processing">
+        <spectrum index="0" id="scan=1" defaultArrayLength="424">
+          <cvParam cvRef="MS" accession="MS:1000511" name="ms level" value="1"/>
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+          <cvParam cvRef="MS" accession="MS:1000579" name="MS1 spectrum" value=""/>
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+          <scanList count="1">
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+            <scan>
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+            </scan>
+          </scanList>
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diff -r 000000000000 -r 7c20fbf53fbf test-data/conversion_result_mzxml_to_mzxml.mzxml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/conversion_result_mzxml_to_mzxml.mzxml	Mon Oct 07 11:40:19 2024 +0000
@@ -0,0 +1,23019 @@
+<?xml version="1.0" encoding="ISO-8859-1"?>
+<mzXML xmlns="http://sashimi.sourceforge.net/schema_revision/mzXML_3.2"
+       xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance"
+       xsi:schemaLocation="http://sashimi.sourceforge.net/schema_revision/mzXML_3.2 http://sashimi.sourceforge.net/schema_revision/mzXML_3.2/mzXML_idx_3.2.xsd">
+  <msRun scanCount="1278" startTime="PT2501.38S" endTime="PT4499.82S">
+    <dataProcessing>
+      <software type="conversion" name="mzR" version="2.36.0"/>
+      <processingOperation name="Conversion to mzXML"/>
+    </dataProcessing>
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+          retentionTime="PT2601.53S"
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+          retentionTime="PT4005.3S"
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+          totIonCurrent="1.907981e06">
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+          retentionTime="PT4071.03S"
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+          totIonCurrent="2.624746e06">
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diff -r 000000000000 -r 7c20fbf53fbf test-data/original_data/ko16.CDF
Binary file test-data/original_data/ko16.CDF has changed
diff -r 000000000000 -r 7c20fbf53fbf test-data/original_data/ko16.mzXml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/original_data/ko16.mzXml	Mon Oct 07 11:40:19 2024 +0000
@@ -0,0 +1,23019 @@
+<?xml version="1.0" encoding="ISO-8859-1"?>
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+          totIonCurrent="1.203034e06">
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+          retentionTime="PT4100.76S"
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+          retentionTime="PT4119.54S"
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+          totIonCurrent="2.317122e06">
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diff -r 000000000000 -r 7c20fbf53fbf test-data/original_data/ko16.mzml
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/original_data/ko16.mzml	Mon Oct 07 11:40:19 2024 +0000
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