# HG changeset patch
# User prog
# Date 1651077536 0
# Node ID 1facef3ba64a21a5f719b8f0127085ef04befee5
# Parent  1883d527496285b77f09d9f3de442a6d9756a4c0
"planemo upload commit 9683b1655539660ed1e983783a72a5c3016238bd-dirty"

diff -r 1883d5274962 -r 1facef3ba64a README.md
--- a/README.md	Wed Jan 08 09:56:00 2020 -0500
+++ b/README.md	Wed Apr 27 16:38:56 2022 +0000
@@ -6,6 +6,10 @@
 
 ## Updates
 
+### 1.1.2
+
+ * Changed double quotes in single quotes inside XML Command tag.
+
 ### 1.1.1
 
  * Correct planemo test.
diff -r 1883d5274962 -r 1facef3ba64a isa2w4m.xml
--- a/isa2w4m.xml	Wed Jan 08 09:56:00 2020 -0500
+++ b/isa2w4m.xml	Wed Apr 27 16:38:56 2022 +0000
@@ -1,10 +1,11 @@
 <!-- vi: se fdm=marker : -->
-<tool id="isa2w4m" name="ISA to W4M" version="1.1.1">
+<tool id="isa2w4m" name="ISA to W4M" version="1.1.3">
 
 	<description>Convert ISA data type into W4M format</description>
 
 	<requirements>
-		<requirement type="package" version="0.10.3">isatools</requirement>
+		<requirement type="package" version="1.2.5">pandas</requirement>
+		<requirement type="package" version="0.12.2">isatools</requirement>
 	</requirements>
 
 	<!-- Command {{{1 -->
@@ -13,29 +14,33 @@
 		## @@@BEGIN_CHEETAH@@@
 
 		$__tool_directory__/isa2w4m.py
-		-i "$isa.extra_files_path"
-		-s "$w4m_sample_metadata"
-		-v "$w4m_variable_metadata"
-		-m "$w4m_data_matrix"
+		-i '$isa.extra_files_path'
+		-s '$w4m_sample_metadata'
+		-v '$w4m_variable_metadata'
+		-m '$w4m_data_matrix'
 
 		## Choose study to output
 		#if $study:
-			-n "$study"
+			-n '$study'
 		#end if
 
 		## Choose assay to output
 		#if $assay:
-			-f "$assay"
+			-f '$assay'
 		#end if
 
 		## Filtering
 		#if $sample_na_filtering:
-			-S "$sample_na_filtering"
+			-S '$sample_na_filtering'
 		#end if
 		#if $variable_na_filtering:
-			-V "$variable_na_filtering"
+			-V '$variable_na_filtering'
 		#end if
 
+		## Redirect stderr to stdout otherwise Galaxy thinks the tool fails if
+		## it sees just one character on stderr.
+		2>&1
+
 		## @@@END_CHEETAH@@@
 	]]></command>
 
@@ -65,6 +70,12 @@
 			<output name="w4m_sample_metadata" file="MTBLS30-w4m-sample-metadata.tsv"/>
 			<output name="w4m_data_matrix" file="MTBLS30-w4m-sample-variable-matrix.tsv"/>
 		</test>
+		<test>
+			<param name="isa" value="MTBLS174.zip" ftype="isa-tab"/>
+			<output name="w4m_variable_metadata" file="MTBLS174-w4m-variable-metadata.tsv"/>
+			<output name="w4m_sample_metadata" file="MTBLS174-w4m-sample-metadata.tsv"/>
+			<output name="w4m_data_matrix" file="MTBLS174-w4m-sample-variable-matrix.tsv"/>
+		</test>
 	</tests>
 
 	<!-- Help {{{1 -->
diff -r 1883d5274962 -r 1facef3ba64a test-data/MTBLS174-w4m-sample-metadata.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/MTBLS174-w4m-sample-metadata.tsv	Wed Apr 27 16:38:56 2022 +0000
@@ -0,0 +1,19 @@
+"sample.name"	"Sample.Name"	"Protocol.REF_x"	"Parameter.Value.Extraction.Method."	"Extract.Name"	"Protocol.REF.1"	"Parameter.Value.NMR.tube.type."	"Term.Source.REF_x"	"Term.Accession.Number_x"	"Parameter.Value.Solvent."	"Term.Source.REF.1_x"	"Term.Accession.Number.1_x"	"Parameter.Value.Sample.pH."	"Parameter.Value.Temperature."	"Unit_x"	"Term.Source.REF.2_x"	"Term.Accession.Number.2_x"	"Labeled.Extract.Name"	"Label"	"Term.Source.REF.3_x"	"Term.Accession.Number.3_x"	"Protocol.REF.2"	"Parameter.Value.Instrument."	"Term.Source.REF.4_x"	"Term.Accession.Number.4_x"	"Parameter.Value.NMR.Probe."	"Term.Source.REF.5_x"	"Term.Accession.Number.5_x"	"Parameter.Value.Number.of.transients."	"Parameter.Value.Pulse.sequence.name."	"Parameter.Value.Magnetic.field.strength."	"Unit.1_x"	"Term.Source.REF.6_x"	"Term.Accession.Number.6_x"	"Acquisition.Parameter.Data.File"	"Protocol.REF.3"	"NMR.Assay.Name"	"Free.Induction.Decay.Data.File"	"Protocol.REF.4"	"Normalization.Name"	"Derived.Spectral.Data.File"	"Protocol.REF.5"	"Data.Transformation.Name"	"Metabolite.Assignment.File"	"Source.Name"	"Characteristics.Organism."	"Term.Source.REF_y"	"Term.Accession.Number_y"	"Characteristics.Organism.part."	"Term.Source.REF.1_y"	"Term.Accession.Number.1_y"	"Protocol.REF_y"	"Factor.Value.Metabolic.syndrome."	"Term.Source.REF.2_y"	"Term.Accession.Number.2_y"	"Factor.Value.Gender."	"Term.Source.REF.3_y"	"Term.Accession.Number.3_y"	"Factor.Value.BMI."	"Unit_y"	"Term.Source.REF.4_y"	"Term.Accession.Number.4_y"	"Factor.Value.Age."	"Unit.1_y"	"Term.Source.REF.5_y"	"Term.Accession.Number.5_y"	"Factor.Value.Steatosis.."	"Unit.2"	"Term.Source.REF.6_y"	"Term.Accession.Number.6_y"
+"SH0004"	"SH0004"	"Extraction"	"NA"	"NA"	"NMR sample"	"4.25 mm (Bruker BioSpin)"	"NA"	"NA"	"0.07 M phosphate buffered D2O"	"NA"	"NA"	"7.4"	"313.4"	"kelvin"	"UO"	"http://purl.obolibrary.org/obo/UO_0000012"	"NA"	"hydrogen molecular entity"	"CHEBI"	"http://purl.obolibrary.org/obo/CHEBI_33608"	"NMR spectroscopy"	"Bruker 600 MHz spectrometer"	"NA"	"NA"	"5 mm CPTCI"	"NA"	"NA"	"64"	"1D CPMG with presaturation (cpmgpr1d)"	"14.1"	"Tesla"	"NCIT"	"NA"	"NA"	"NMR assay"	"SH0004"	"1.zip"	"Data transformation"	"SH0004"	"NA"	"Metabolite identification"	"SH0004"	"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"	"H0004"	"Homo sapiens"	"NCBITAXON"	"http://purl.bioontology.org/ontology/NCBITAXON/9606"	"blood serum"	"BTO"	"http://purl.obolibrary.org/obo/BTO_0000133"	"Sample collection"	"Human non-alcoholic fatty liver disease"	"NA"	"NA"	"Female Gender"	"NCIT"	"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46110"	"47"	"kilogram per square meter"	"UO"	"http://purl.obolibrary.org/obo/UO_0000086"	"54"	"year"	"UO"	"http://purl.obolibrary.org/obo/UO_0000036"	"10"	"percent"	"UO"	"http://purl.obolibrary.org/obo/UO_0000187"
+"SH0007"	"SH0007"	"Extraction"	"NA"	"NA"	"NMR sample"	"4.25 mm (Bruker BioSpin)"	"NA"	"NA"	"0.07 M phosphate buffered D2O"	"NA"	"NA"	"7.4"	"313.4"	"kelvin"	"UO"	"http://purl.obolibrary.org/obo/UO_0000012"	"NA"	"hydrogen molecular entity"	"CHEBI"	"http://purl.obolibrary.org/obo/CHEBI_33608"	"NMR spectroscopy"	"Bruker 600 MHz spectrometer"	"NA"	"NA"	"5 mm CPTCI"	"NA"	"NA"	"64"	"1D CPMG with presaturation (cpmgpr1d)"	"14.1"	"Tesla"	"NCIT"	"NA"	"NA"	"NMR assay"	"SH0007"	"2.zip"	"Data transformation"	"SH0007"	"NA"	"Metabolite identification"	"SH0007"	"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"	"H0007"	"Homo sapiens"	"NCBITAXON"	"http://purl.bioontology.org/ontology/NCBITAXON/9606"	"blood serum"	"BTO"	"http://purl.obolibrary.org/obo/BTO_0000133"	"Sample collection"	"Human non-alcoholic fatty liver disease"	"NA"	"NA"	"Female Gender"	"NCIT"	"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46110"	"51"	"kilogram per square meter"	"UO"	"http://purl.obolibrary.org/obo/UO_0000086"	"33"	"year"	"UO"	"http://purl.obolibrary.org/obo/UO_0000036"	"40"	"percent"	"UO"	"http://purl.obolibrary.org/obo/UO_0000187"
+"SH0008"	"SH0008"	"Extraction"	"NA"	"NA"	"NMR sample"	"4.25 mm (Bruker BioSpin)"	"NA"	"NA"	"0.07 M phosphate buffered D2O"	"NA"	"NA"	"7.4"	"313.4"	"kelvin"	"UO"	"http://purl.obolibrary.org/obo/UO_0000012"	"NA"	"hydrogen molecular entity"	"CHEBI"	"http://purl.obolibrary.org/obo/CHEBI_33608"	"NMR spectroscopy"	"Bruker 600 MHz spectrometer"	"NA"	"NA"	"5 mm CPTCI"	"NA"	"NA"	"64"	"1D CPMG with presaturation (cpmgpr1d)"	"14.1"	"Tesla"	"NCIT"	"NA"	"NA"	"NMR assay"	"SH0008"	"3.zip"	"Data transformation"	"SH0008"	"NA"	"Metabolite identification"	"SH0008"	"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"	"H0008"	"Homo sapiens"	"NCBITAXON"	"http://purl.bioontology.org/ontology/NCBITAXON/9606"	"blood serum"	"BTO"	"http://purl.obolibrary.org/obo/BTO_0000133"	"Sample collection"	"Human non-alcoholic fatty liver disease"	"NA"	"NA"	"Male Gender"	"NCIT"	"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46109"	"46"	"kilogram per square meter"	"UO"	"http://purl.obolibrary.org/obo/UO_0000086"	"61"	"year"	"UO"	"http://purl.obolibrary.org/obo/UO_0000036"	"40"	"percent"	"UO"	"http://purl.obolibrary.org/obo/UO_0000187"
+"SH0009"	"SH0009"	"Extraction"	"NA"	"NA"	"NMR sample"	"4.25 mm (Bruker BioSpin)"	"NA"	"NA"	"0.07 M phosphate buffered D2O"	"NA"	"NA"	"7.4"	"313.4"	"kelvin"	"UO"	"http://purl.obolibrary.org/obo/UO_0000012"	"NA"	"hydrogen molecular entity"	"CHEBI"	"http://purl.obolibrary.org/obo/CHEBI_33608"	"NMR spectroscopy"	"Bruker 600 MHz spectrometer"	"NA"	"NA"	"5 mm CPTCI"	"NA"	"NA"	"64"	"1D CPMG with presaturation (cpmgpr1d)"	"14.1"	"Tesla"	"NCIT"	"NA"	"NA"	"NMR assay"	"SH0009"	"4.zip"	"Data transformation"	"SH0009"	"NA"	"Metabolite identification"	"SH0009"	"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"	"H0009"	"Homo sapiens"	"NCBITAXON"	"http://purl.bioontology.org/ontology/NCBITAXON/9606"	"blood serum"	"BTO"	"http://purl.obolibrary.org/obo/BTO_0000133"	"Sample collection"	"Human non-alcoholic fatty liver disease"	"NA"	"NA"	"Female Gender"	"NCIT"	"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46110"	"49"	"kilogram per square meter"	"UO"	"http://purl.obolibrary.org/obo/UO_0000086"	"48"	"year"	"UO"	"http://purl.obolibrary.org/obo/UO_0000036"	"5-10"	"percent"	"UO"	"http://purl.obolibrary.org/obo/UO_0000187"
+"SH0011"	"SH0011"	"Extraction"	"NA"	"NA"	"NMR sample"	"4.25 mm (Bruker BioSpin)"	"NA"	"NA"	"0.07 M phosphate buffered D2O"	"NA"	"NA"	"7.4"	"313.4"	"kelvin"	"UO"	"http://purl.obolibrary.org/obo/UO_0000012"	"NA"	"hydrogen molecular entity"	"CHEBI"	"http://purl.obolibrary.org/obo/CHEBI_33608"	"NMR spectroscopy"	"Bruker 600 MHz spectrometer"	"NA"	"NA"	"5 mm CPTCI"	"NA"	"NA"	"64"	"1D CPMG with presaturation (cpmgpr1d)"	"14.1"	"Tesla"	"NCIT"	"NA"	"NA"	"NMR assay"	"SH0011"	"5.zip"	"Data transformation"	"SH0011"	"NA"	"Metabolite identification"	"SH0011"	"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"	"H0011"	"Homo sapiens"	"NCBITAXON"	"http://purl.bioontology.org/ontology/NCBITAXON/9606"	"blood serum"	"BTO"	"http://purl.obolibrary.org/obo/BTO_0000133"	"Sample collection"	"Human non-alcoholic fatty liver disease"	"NA"	"NA"	"Female Gender"	"NCIT"	"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46110"	"45"	"kilogram per square meter"	"UO"	"http://purl.obolibrary.org/obo/UO_0000086"	"58"	"year"	"UO"	"http://purl.obolibrary.org/obo/UO_0000036"	"70"	"percent"	"UO"	"http://purl.obolibrary.org/obo/UO_0000187"
+"SH0018"	"SH0018"	"Extraction"	"NA"	"NA"	"NMR sample"	"4.25 mm (Bruker BioSpin)"	"NA"	"NA"	"0.07 M phosphate buffered D2O"	"NA"	"NA"	"7.4"	"313.4"	"kelvin"	"UO"	"http://purl.obolibrary.org/obo/UO_0000012"	"NA"	"hydrogen molecular entity"	"CHEBI"	"http://purl.obolibrary.org/obo/CHEBI_33608"	"NMR spectroscopy"	"Bruker 600 MHz spectrometer"	"NA"	"NA"	"5 mm CPTCI"	"NA"	"NA"	"64"	"1D CPMG with presaturation (cpmgpr1d)"	"14.1"	"Tesla"	"NCIT"	"NA"	"NA"	"NMR assay"	"SH0018"	"6.zip"	"Data transformation"	"SH0018"	"NA"	"Metabolite identification"	"SH0018"	"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"	"H0018"	"Homo sapiens"	"NCBITAXON"	"http://purl.bioontology.org/ontology/NCBITAXON/9606"	"blood serum"	"BTO"	"http://purl.obolibrary.org/obo/BTO_0000133"	"Sample collection"	"Human non-alcoholic fatty liver disease"	"NA"	"NA"	"Female Gender"	"NCIT"	"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46110"	"41"	"kilogram per square meter"	"UO"	"http://purl.obolibrary.org/obo/UO_0000086"	"35"	"year"	"UO"	"http://purl.obolibrary.org/obo/UO_0000036"	"30-40"	"percent"	"UO"	"http://purl.obolibrary.org/obo/UO_0000187"
+"SH0021"	"SH0021"	"Extraction"	"NA"	"NA"	"NMR sample"	"4.25 mm (Bruker BioSpin)"	"NA"	"NA"	"0.07 M phosphate buffered D2O"	"NA"	"NA"	"7.4"	"313.4"	"kelvin"	"UO"	"http://purl.obolibrary.org/obo/UO_0000012"	"NA"	"hydrogen molecular entity"	"CHEBI"	"http://purl.obolibrary.org/obo/CHEBI_33608"	"NMR spectroscopy"	"Bruker 600 MHz spectrometer"	"NA"	"NA"	"5 mm CPTCI"	"NA"	"NA"	"64"	"1D CPMG with presaturation (cpmgpr1d)"	"14.1"	"Tesla"	"NCIT"	"NA"	"NA"	"NMR assay"	"SH0021"	"7.zip"	"Data transformation"	"SH0021"	"NA"	"Metabolite identification"	"SH0021"	"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"	"H0021"	"Homo sapiens"	"NCBITAXON"	"http://purl.bioontology.org/ontology/NCBITAXON/9606"	"blood serum"	"BTO"	"http://purl.obolibrary.org/obo/BTO_0000133"	"Sample collection"	"Human non-alcoholic fatty liver disease"	"NA"	"NA"	"Male Gender"	"NCIT"	"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46109"	"41"	"kilogram per square meter"	"UO"	"http://purl.obolibrary.org/obo/UO_0000086"	"49"	"year"	"UO"	"http://purl.obolibrary.org/obo/UO_0000036"	"0"	"percent"	"UO"	"http://purl.obolibrary.org/obo/UO_0000187"
+"SH0022"	"SH0022"	"Extraction"	"NA"	"NA"	"NMR sample"	"4.25 mm (Bruker BioSpin)"	"NA"	"NA"	"0.07 M phosphate buffered D2O"	"NA"	"NA"	"7.4"	"313.4"	"kelvin"	"UO"	"http://purl.obolibrary.org/obo/UO_0000012"	"NA"	"hydrogen molecular entity"	"CHEBI"	"http://purl.obolibrary.org/obo/CHEBI_33608"	"NMR spectroscopy"	"Bruker 600 MHz spectrometer"	"NA"	"NA"	"5 mm CPTCI"	"NA"	"NA"	"64"	"1D CPMG with presaturation (cpmgpr1d)"	"14.1"	"Tesla"	"NCIT"	"NA"	"NA"	"NMR assay"	"SH0022"	"8.zip"	"Data transformation"	"SH0022"	"NA"	"Metabolite identification"	"SH0022"	"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"	"H0022"	"Homo sapiens"	"NCBITAXON"	"http://purl.bioontology.org/ontology/NCBITAXON/9606"	"blood serum"	"BTO"	"http://purl.obolibrary.org/obo/BTO_0000133"	"Sample collection"	"Human non-alcoholic fatty liver disease"	"NA"	"NA"	"Male Gender"	"NCIT"	"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46109"	"49"	"kilogram per square meter"	"UO"	"http://purl.obolibrary.org/obo/UO_0000086"	"45"	"year"	"UO"	"http://purl.obolibrary.org/obo/UO_0000036"	"40"	"percent"	"UO"	"http://purl.obolibrary.org/obo/UO_0000187"
+"SH0024"	"SH0024"	"Extraction"	"NA"	"NA"	"NMR sample"	"4.25 mm (Bruker BioSpin)"	"NA"	"NA"	"0.07 M phosphate buffered D2O"	"NA"	"NA"	"7.4"	"313.4"	"kelvin"	"UO"	"http://purl.obolibrary.org/obo/UO_0000012"	"NA"	"hydrogen molecular entity"	"CHEBI"	"http://purl.obolibrary.org/obo/CHEBI_33608"	"NMR spectroscopy"	"Bruker 600 MHz spectrometer"	"NA"	"NA"	"5 mm CPTCI"	"NA"	"NA"	"64"	"1D CPMG with presaturation (cpmgpr1d)"	"14.1"	"Tesla"	"NCIT"	"NA"	"NA"	"NMR assay"	"SH0024"	"9.zip"	"Data transformation"	"SH0024"	"NA"	"Metabolite identification"	"SH0024"	"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"	"H0024"	"Homo sapiens"	"NCBITAXON"	"http://purl.bioontology.org/ontology/NCBITAXON/9606"	"blood serum"	"BTO"	"http://purl.obolibrary.org/obo/BTO_0000133"	"Sample collection"	"Human non-alcoholic fatty liver disease"	"NA"	"NA"	"Male Gender"	"NCIT"	"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46109"	"44"	"kilogram per square meter"	"UO"	"http://purl.obolibrary.org/obo/UO_0000086"	"29"	"year"	"UO"	"http://purl.obolibrary.org/obo/UO_0000036"	"50"	"percent"	"UO"	"http://purl.obolibrary.org/obo/UO_0000187"
+"SH0025"	"SH0025"	"Extraction"	"NA"	"NA"	"NMR sample"	"4.25 mm (Bruker BioSpin)"	"NA"	"NA"	"0.07 M phosphate buffered D2O"	"NA"	"NA"	"7.4"	"313.4"	"kelvin"	"UO"	"http://purl.obolibrary.org/obo/UO_0000012"	"NA"	"hydrogen molecular entity"	"CHEBI"	"http://purl.obolibrary.org/obo/CHEBI_33608"	"NMR spectroscopy"	"Bruker 600 MHz spectrometer"	"NA"	"NA"	"5 mm CPTCI"	"NA"	"NA"	"64"	"1D CPMG with presaturation (cpmgpr1d)"	"14.1"	"Tesla"	"NCIT"	"NA"	"NA"	"NMR assay"	"SH0025"	"10.zip"	"Data transformation"	"SH0025"	"NA"	"Metabolite identification"	"SH0025"	"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"	"H0025"	"Homo sapiens"	"NCBITAXON"	"http://purl.bioontology.org/ontology/NCBITAXON/9606"	"blood serum"	"BTO"	"http://purl.obolibrary.org/obo/BTO_0000133"	"Sample collection"	"Human non-alcoholic fatty liver disease"	"NA"	"NA"	"Female Gender"	"NCIT"	"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46110"	"46"	"kilogram per square meter"	"UO"	"http://purl.obolibrary.org/obo/UO_0000086"	"53"	"year"	"UO"	"http://purl.obolibrary.org/obo/UO_0000036"	"15-20"	"percent"	"UO"	"http://purl.obolibrary.org/obo/UO_0000187"
+"SH0026"	"SH0026"	"Extraction"	"NA"	"NA"	"NMR sample"	"4.25 mm (Bruker BioSpin)"	"NA"	"NA"	"0.07 M phosphate buffered D2O"	"NA"	"NA"	"7.4"	"313.4"	"kelvin"	"UO"	"http://purl.obolibrary.org/obo/UO_0000012"	"NA"	"hydrogen molecular entity"	"CHEBI"	"http://purl.obolibrary.org/obo/CHEBI_33608"	"NMR spectroscopy"	"Bruker 600 MHz spectrometer"	"NA"	"NA"	"5 mm CPTCI"	"NA"	"NA"	"64"	"1D CPMG with presaturation (cpmgpr1d)"	"14.1"	"Tesla"	"NCIT"	"NA"	"NA"	"NMR assay"	"SH0026"	"11.zip"	"Data transformation"	"SH0026"	"NA"	"Metabolite identification"	"SH0026"	"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"	"H0026"	"Homo sapiens"	"NCBITAXON"	"http://purl.bioontology.org/ontology/NCBITAXON/9606"	"blood serum"	"BTO"	"http://purl.obolibrary.org/obo/BTO_0000133"	"Sample collection"	"Human non-alcoholic fatty liver disease"	"NA"	"NA"	"Female Gender"	"NCIT"	"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46110"	"39"	"kilogram per square meter"	"UO"	"http://purl.obolibrary.org/obo/UO_0000086"	"46"	"year"	"UO"	"http://purl.obolibrary.org/obo/UO_0000036"	"0"	"percent"	"UO"	"http://purl.obolibrary.org/obo/UO_0000187"
+"SH0027"	"SH0027"	"Extraction"	"NA"	"NA"	"NMR sample"	"4.25 mm (Bruker BioSpin)"	"NA"	"NA"	"0.07 M phosphate buffered D2O"	"NA"	"NA"	"7.4"	"313.4"	"kelvin"	"UO"	"http://purl.obolibrary.org/obo/UO_0000012"	"NA"	"hydrogen molecular entity"	"CHEBI"	"http://purl.obolibrary.org/obo/CHEBI_33608"	"NMR spectroscopy"	"Bruker 600 MHz spectrometer"	"NA"	"NA"	"5 mm CPTCI"	"NA"	"NA"	"64"	"1D CPMG with presaturation (cpmgpr1d)"	"14.1"	"Tesla"	"NCIT"	"NA"	"NA"	"NMR assay"	"SH0027"	"12.zip"	"Data transformation"	"SH0027"	"NA"	"Metabolite identification"	"SH0027"	"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"	"H0027"	"Homo sapiens"	"NCBITAXON"	"http://purl.bioontology.org/ontology/NCBITAXON/9606"	"blood serum"	"BTO"	"http://purl.obolibrary.org/obo/BTO_0000133"	"Sample collection"	"Human non-alcoholic fatty liver disease"	"NA"	"NA"	"Male Gender"	"NCIT"	"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46109"	"42"	"kilogram per square meter"	"UO"	"http://purl.obolibrary.org/obo/UO_0000086"	"44"	"year"	"UO"	"http://purl.obolibrary.org/obo/UO_0000036"	"50"	"percent"	"UO"	"http://purl.obolibrary.org/obo/UO_0000187"
+"SH0028"	"SH0028"	"Extraction"	"NA"	"NA"	"NMR sample"	"4.25 mm (Bruker BioSpin)"	"NA"	"NA"	"0.07 M phosphate buffered D2O"	"NA"	"NA"	"7.4"	"313.4"	"kelvin"	"UO"	"http://purl.obolibrary.org/obo/UO_0000012"	"NA"	"hydrogen molecular entity"	"CHEBI"	"http://purl.obolibrary.org/obo/CHEBI_33608"	"NMR spectroscopy"	"Bruker 600 MHz spectrometer"	"NA"	"NA"	"5 mm CPTCI"	"NA"	"NA"	"64"	"1D CPMG with presaturation (cpmgpr1d)"	"14.1"	"Tesla"	"NCIT"	"NA"	"NA"	"NMR assay"	"SH0028"	"13.zip"	"Data transformation"	"SH0028"	"NA"	"Metabolite identification"	"SH0028"	"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"	"H0028"	"Homo sapiens"	"NCBITAXON"	"http://purl.bioontology.org/ontology/NCBITAXON/9606"	"blood serum"	"BTO"	"http://purl.obolibrary.org/obo/BTO_0000133"	"Sample collection"	"Human non-alcoholic fatty liver disease"	"NA"	"NA"	"Female Gender"	"NCIT"	"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46110"	"43"	"kilogram per square meter"	"UO"	"http://purl.obolibrary.org/obo/UO_0000086"	"28"	"year"	"UO"	"http://purl.obolibrary.org/obo/UO_0000036"	"20"	"percent"	"UO"	"http://purl.obolibrary.org/obo/UO_0000187"
+"SH0029"	"SH0029"	"Extraction"	"NA"	"NA"	"NMR sample"	"4.25 mm (Bruker BioSpin)"	"NA"	"NA"	"0.07 M phosphate buffered D2O"	"NA"	"NA"	"7.4"	"313.4"	"kelvin"	"UO"	"http://purl.obolibrary.org/obo/UO_0000012"	"NA"	"hydrogen molecular entity"	"CHEBI"	"http://purl.obolibrary.org/obo/CHEBI_33608"	"NMR spectroscopy"	"Bruker 600 MHz spectrometer"	"NA"	"NA"	"5 mm CPTCI"	"NA"	"NA"	"64"	"1D CPMG with presaturation (cpmgpr1d)"	"14.1"	"Tesla"	"NCIT"	"NA"	"NA"	"NMR assay"	"SH0029"	"14.zip"	"Data transformation"	"SH0029"	"NA"	"Metabolite identification"	"SH0029"	"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"	"H0029"	"Homo sapiens"	"NCBITAXON"	"http://purl.bioontology.org/ontology/NCBITAXON/9606"	"blood serum"	"BTO"	"http://purl.obolibrary.org/obo/BTO_0000133"	"Sample collection"	"Human non-alcoholic fatty liver disease"	"NA"	"NA"	"Female Gender"	"NCIT"	"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46110"	"39"	"kilogram per square meter"	"UO"	"http://purl.obolibrary.org/obo/UO_0000086"	"40"	"year"	"UO"	"http://purl.obolibrary.org/obo/UO_0000036"	"<5"	"percent"	"UO"	"http://purl.obolibrary.org/obo/UO_0000187"
+"SH0030"	"SH0030"	"Extraction"	"NA"	"NA"	"NMR sample"	"4.25 mm (Bruker BioSpin)"	"NA"	"NA"	"0.07 M phosphate buffered D2O"	"NA"	"NA"	"7.4"	"313.4"	"kelvin"	"UO"	"http://purl.obolibrary.org/obo/UO_0000012"	"NA"	"hydrogen molecular entity"	"CHEBI"	"http://purl.obolibrary.org/obo/CHEBI_33608"	"NMR spectroscopy"	"Bruker 600 MHz spectrometer"	"NA"	"NA"	"5 mm CPTCI"	"NA"	"NA"	"64"	"1D CPMG with presaturation (cpmgpr1d)"	"14.1"	"Tesla"	"NCIT"	"NA"	"NA"	"NMR assay"	"SH0030"	"15.zip"	"Data transformation"	"SH0030"	"NA"	"Metabolite identification"	"SH0030"	"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"	"H0030"	"Homo sapiens"	"NCBITAXON"	"http://purl.bioontology.org/ontology/NCBITAXON/9606"	"blood serum"	"BTO"	"http://purl.obolibrary.org/obo/BTO_0000133"	"Sample collection"	"Human non-alcoholic fatty liver disease"	"NA"	"NA"	"Male Gender"	"NCIT"	"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46109"	"45"	"kilogram per square meter"	"UO"	"http://purl.obolibrary.org/obo/UO_0000086"	"22"	"year"	"UO"	"http://purl.obolibrary.org/obo/UO_0000036"	"30"	"percent"	"UO"	"http://purl.obolibrary.org/obo/UO_0000187"
+"SH0031"	"SH0031"	"Extraction"	"NA"	"NA"	"NMR sample"	"4.25 mm (Bruker BioSpin)"	"NA"	"NA"	"0.07 M phosphate buffered D2O"	"NA"	"NA"	"7.4"	"313.4"	"kelvin"	"UO"	"http://purl.obolibrary.org/obo/UO_0000012"	"NA"	"hydrogen molecular entity"	"CHEBI"	"http://purl.obolibrary.org/obo/CHEBI_33608"	"NMR spectroscopy"	"Bruker 600 MHz spectrometer"	"NA"	"NA"	"5 mm CPTCI"	"NA"	"NA"	"64"	"1D CPMG with presaturation (cpmgpr1d)"	"14.1"	"Tesla"	"NCIT"	"NA"	"NA"	"NMR assay"	"SH0031"	"16.zip"	"Data transformation"	"SH0031"	"NA"	"Metabolite identification"	"SH0031"	"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"	"H0031"	"Homo sapiens"	"NCBITAXON"	"http://purl.bioontology.org/ontology/NCBITAXON/9606"	"blood serum"	"BTO"	"http://purl.obolibrary.org/obo/BTO_0000133"	"Sample collection"	"Human non-alcoholic fatty liver disease"	"NA"	"NA"	"Male Gender"	"NCIT"	"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46109"	"41"	"kilogram per square meter"	"UO"	"http://purl.obolibrary.org/obo/UO_0000086"	"22"	"year"	"UO"	"http://purl.obolibrary.org/obo/UO_0000036"	"0"	"percent"	"UO"	"http://purl.obolibrary.org/obo/UO_0000187"
+"SH0033"	"SH0033"	"Extraction"	"NA"	"NA"	"NMR sample"	"4.25 mm (Bruker BioSpin)"	"NA"	"NA"	"0.07 M phosphate buffered D2O"	"NA"	"NA"	"7.4"	"313.4"	"kelvin"	"UO"	"http://purl.obolibrary.org/obo/UO_0000012"	"NA"	"hydrogen molecular entity"	"CHEBI"	"http://purl.obolibrary.org/obo/CHEBI_33608"	"NMR spectroscopy"	"Bruker 600 MHz spectrometer"	"NA"	"NA"	"5 mm CPTCI"	"NA"	"NA"	"64"	"1D CPMG with presaturation (cpmgpr1d)"	"14.1"	"Tesla"	"NCIT"	"NA"	"NA"	"NMR assay"	"SH0033"	"17.zip"	"Data transformation"	"SH0033"	"NA"	"Metabolite identification"	"SH0033"	"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"	"H0033"	"Homo sapiens"	"NCBITAXON"	"http://purl.bioontology.org/ontology/NCBITAXON/9606"	"blood serum"	"BTO"	"http://purl.obolibrary.org/obo/BTO_0000133"	"Sample collection"	"Human non-alcoholic fatty liver disease"	"NA"	"NA"	"Female Gender"	"NCIT"	"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46110"	"43"	"kilogram per square meter"	"UO"	"http://purl.obolibrary.org/obo/UO_0000086"	"44"	"year"	"UO"	"http://purl.obolibrary.org/obo/UO_0000036"	"40"	"percent"	"UO"	"http://purl.obolibrary.org/obo/UO_0000187"
+"SH0034"	"SH0034"	"Extraction"	"NA"	"NA"	"NMR sample"	"4.25 mm (Bruker BioSpin)"	"NA"	"NA"	"0.07 M phosphate buffered D2O"	"NA"	"NA"	"7.4"	"313.4"	"kelvin"	"UO"	"http://purl.obolibrary.org/obo/UO_0000012"	"NA"	"hydrogen molecular entity"	"CHEBI"	"http://purl.obolibrary.org/obo/CHEBI_33608"	"NMR spectroscopy"	"Bruker 600 MHz spectrometer"	"NA"	"NA"	"5 mm CPTCI"	"NA"	"NA"	"64"	"1D CPMG with presaturation (cpmgpr1d)"	"14.1"	"Tesla"	"NCIT"	"NA"	"NA"	"NMR assay"	"SH0034"	"18.zip"	"Data transformation"	"SH0034"	"NA"	"Metabolite identification"	"SH0034"	"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"	"H0034"	"Homo sapiens"	"NCBITAXON"	"http://purl.bioontology.org/ontology/NCBITAXON/9606"	"blood serum"	"BTO"	"http://purl.obolibrary.org/obo/BTO_0000133"	"Sample collection"	"Human non-alcoholic fatty liver disease"	"NA"	"NA"	"Male Gender"	"NCIT"	"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46109"	"42"	"kilogram per square meter"	"UO"	"http://purl.obolibrary.org/obo/UO_0000086"	"50"	"year"	"UO"	"http://purl.obolibrary.org/obo/UO_0000036"	"10"	"percent"	"UO"	"http://purl.obolibrary.org/obo/UO_0000187"
diff -r 1883d5274962 -r 1facef3ba64a test-data/MTBLS174-w4m-sample-variable-matrix.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/MTBLS174-w4m-sample-variable-matrix.tsv	Wed Apr 27 16:38:56 2022 +0000
@@ -0,0 +1,17 @@
+"variable.name"	"SH0004"	"SH0007"	"SH0008"	"SH0009"	"SH0011"	"SH0018"	"SH0021"	"SH0022"	"SH0024"	"SH0025"	"SH0026"	"SH0027"	"SH0028"	"SH0029"	"SH0030"	"SH0031"	"SH0033"	"SH0034"
+"X"	"157.841315851668"	"239.850443254988"	"302.873664545244"	"244.507849795873"	"339.184077320284"	"95.5213446235947"	"286.317174808431"	"301.815435509242"	"312.251360568954"	"354.207918205516"	"212.020089008038"	"384.64054867681"	"506.401982784461"	"285.788183597192"	"369.93154298678"	"374.014157778295"	"454.937229553087"	"303.534697174235"
+"X.1"	"2370.31000174164"	"1844.82782771683"	"1844.82782771683"	"1963.82365517398"	"1003.6421678258"	"1718.92419966841"	"1221.59208294301"	"637.181591772102"	"641.370158622348"	"263.635803439942"	"15553.0747883258"	"297.024707048604"	"277.862997940631"	"266.201973500507"	"237.984759504154"	"267.981036109217"	"257.723930683949"	"228.19279387647"
+"X.2"	"686.112412387405"	"960.13331685448"	"929.196616615002"	"870.703734340892"	"854.989472379148"	"704.108796234603"	"1091.31182341112"	"1001.50239769072"	"1122.79336339954"	"752.503799165806"	"558.278295724228"	"668.755333569527"	"115.651202769654"	"413.66651990768"	"428.260230398765"	"149.333289712347"	"371.180030331154"	"126.195902510139"
+"X.3"	"59.1537548029617"	"55.4697023712279"	"87.7794002818553"	"81.1206085573629"	"119.987406951064"	"131.360546265918"	"154.40160944999"	"188.593521361211"	"190.276754516147"	"13.3058702181833"	"11.1493733491654"	"13.3495455849844"	"5.96381830180913"	"8.45365370089525"	"9.9058809787772"	"9.20859949577646"	"7.56750436477947"	"8.43013665682458"
+"X.4"	"2208.35009996659"	"1852.91893056262"	"1926.02216412263"	"2148.77792057356"	"2038.68744846559"	"1187.60399343099"	"1751.57528064769"	"2045.71992736119"	"1722.83532443743"	"3031.05474639584"	"958.063996776584"	"1516.79623434901"	"1852.89174468463"	"1663.53137353476"	"1672.02128945233"	"1680.95871092196"	"1863.25973183091"	"1511.65310435818"
+"X.5"	"468.882124266797"	"366.291451316459"	"757.234214371847"	"426.085889592355"	"881.411327176722"	"236.161058442413"	"788.004059984547"	"790.500686410892"	"703.15012698439"	"1079.8164976636"	"834.087228840216"	"966.948663595798"	"961.767067302972"	"404.809494799067"	"771.448269442353"	"421.451332712336"	"1069.71516606545"	"992.251243573867"
+"X.6"	"35.0187932310152"	"53.0168286139822"	"71.6802703472621"	"47.0804967495451"	"23.0502556492343"	"0"	"27.2288882066762"	"101.851221204204"	"73.3467450161969"	"52.6673262716939"	"44.2100981691694"	"71.8712736102743"	"89.4759629368296"	"62.1851218388233"	"96.2641355466667"	"73.3033267471313"	"98.8934308497194"	"79.6240442012895"
+"X.7"	"63.880745884827"	"82.6499866565359"	"89.1033419114633"	"87.3975047938842"	"82.2434538758245"	"53.8912963887747"	"70.18823784492"	"132.52879605989"	"141.072177617936"	"56.3853182497128"	"70.3715379514801"	"89.820987661981"	"123.615313654109"	"59.0369104712574"	"124.379321975346"	"106.737013318092"	"105.372917950222"	"83.6585120946837"
+"X.8"	"294.488707854633"	"441.559248037252"	"298.575420938531"	"347.628932735427"	"189.61531048016"	"177.968741479828"	"418.194485047121"	"405.888290684795"	"471.649341671789"	"51.5354734243413"	"298.275788310783"	"329.936073199887"	"273.639173206405"	"232.314560161558"	"316.648486651896"	"296.709231433663"	"318.267250477009"	"172.759834452378"
+"X.9"	"529.502701425203"	"737.003316583809"	"568.184720760768"	"620.389643345177"	"380.042404408518"	"348.607306673235"	"602.905449181386"	"663.489757578272"	"732.24484991377"	"403.265156893546"	"315.943957787061"	"630.725827614003"	"682.035804581773"	"539.108517729539"	"662.443607639547"	"679.323319046905"	"715.74865122276"	"419.351923064705"
+"X.10"	"50.1678862628474"	"66.7883164892528"	"46.3440022543542"	"55.8319123390422"	"44.0985470749784"	"30.0368625330984"	"62.1020196136562"	"72.342255512808"	"83.420257787073"	"54.59441009551"	"48.7562358903323"	"75.7221435782867"	"43.4329794752692"	"58.3350119031232"	"73.2426569860048"	"59.297228858672"	"85.071784975937"	"64.6222932480938"
+"X.11"	"315.991818037195"	"202.733666720639"	"213.999095891229"	"214.281244309396"	"212.808023566026"	"70.8675392346373"	"207.979935879209"	"227.755905460785"	"206.888732947707"	"128.655255766573"	"88.1149375246177"	"254.670602852599"	"241.300842459531"	"256.645472592398"	"246.758473425523"	"308.153380460253"	"195.587564064218"	"157.394677698006"
+"X.12"	"315.991818037195"	"202.733666720639"	"213.999095891229"	"214.281244309396"	"212.808023566026"	"70.8675392346373"	"207.979935879209"	"227.755905460785"	"206.888732947707"	"128.655255766573"	"88.1149375246177"	"254.670602852599"	"241.300842459531"	"256.645472592398"	"246.758473425523"	"308.153380460253"	"195.587564064218"	"157.394677698006"
+"X.13"	"2169.96330158119"	"2292.7209652161"	"2811.83231768378"	"2825.47037309993"	"3043.72588029833"	"3201.43835727023"	"4553.26797644837"	"4324.8311594583"	"3743.45382641902"	"0"	"0"	"0"	"0"	"0"	"0"	"0"	"0"	"0"
+"X.14"	"0"	"0"	"0"	"0"	"0"	"0"	"0"	"0"	"0"	"4309.62550282978"	"2156.31137110361"	"5075.62529772919"	"8839.48939493682"	"7186.29666898055"	"15247.8063024228"	"19631.6900465109"	"2140.89290590212"	"20181.1769921834"
+"X.15"	"236.022653589718"	"499.383925194976"	"86.6291153046637"	"149.084896365655"	"14.940070368084"	"132.477185772525"	"20.1035760493166"	"325.558661593799"	"69.3079224467784"	"0"	"0"	"0"	"0"	"0"	"0"	"0"	"0"	"0"
diff -r 1883d5274962 -r 1facef3ba64a test-data/MTBLS174-w4m-variable-metadata.tsv
--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/MTBLS174-w4m-variable-metadata.tsv	Wed Apr 27 16:38:56 2022 +0000
@@ -0,0 +1,17 @@
+"variable.name"	"database_identifier"	"chemical_formula"	"smiles"	"inchi"	"metabolite_identification"	"chemical_shift"	"multiplicity"	"taxid"	"species"	"database"	"database_version"	"reliability"	"uri"	"search_engine"	"search_engine_score"	"smallmolecule_abundance_sub"	"smallmolecule_abundance_stdev_sub"	"smallmolecule_abundance_std_error_sub"
+"X"	"CHEBI:16977"	"C3H7NO2"	"C[C@H](N)C(O)=O"	"InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1"	"L-alanine"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
+"X.1"	"CHEBI:15366"	"C2H4O2"	"CC(O)=O"	"InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)"	"Acetate"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
+"X.2"	"CHEBI:28300"	"C5H10N2O3"	"NC(CCC(N)=O)C(O)=O"	"InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)"	"Glutamine"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
+"X.3"	"CHEBI:30751"	"CH2O2"	"[H]C(O)=O"	"InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)"	"Formate"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
+"X.4"	"CHEBI:17234"	"C6H12O6"	"NA"	"NA"	"Glucose"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
+"X.5"	"CHEBI:78320"	"C3H6O3"	"CC(O)C(O)=O"	"InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)"	"Lactate"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
+"X.6"	"CHEBI:28044"	"C9H11NO2"	"NC(Cc1ccccc1)C(O)=O"	"InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)"	"Phenylalanine"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
+"X.7"	"CHEBI:18186"	"C9H11NO3"	"NC(Cc1ccc(O)cc1)C(O)=O"	"InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)"	"Tyrosine"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
+"X.8"	"CHEBI:25017"	"C6H13NO2"	"CC(C)CC(N)C(O)=O"	"InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)"	"Leucine"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
+"X.9"	"CHEBI:27266"	"C5H11NO2"	"CC(C)C(N)C(O)=O"	"InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)"	"Valine"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
+"X.10"	"CHEBI:15971"	"C6H9N3O2"	"N[C@@H](Cc1c[nH]cn1)C(O)=O"	"InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1"	"L-histidine"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
+"X.11"	"CHEBI:16919"	"C4H9N3O2"	"CN(CC(O)=O)C(N)=N"	"InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)"	"Creatine"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
+"X.12"	"CHEBI:16737"	"C4H7N3O"	"CN1CC(=O)NC1=N"	"InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)"	"Creatinine"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
+"X.13"	"CHEBI:28831"	"C3H8O"	"CCCO"	"InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3"	"Propanol"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
+"X.14"	"CHEBI:16236"	"C2H6O"	"CCO"	"InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3"	"Ethanol"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
+"X.15"	"CHEBI:20067"	"C4H8O3"	"CC(O)CC(O)=O"	"InChI=1S/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)"	"3-hydroxybutyrate"	"NA"	"NA"	"NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/9606"	"Homo sapiens"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"	"NA"
diff -r 1883d5274962 -r 1facef3ba64a test-data/MTBLS174.zip
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diff -r 1883d5274962 -r 1facef3ba64a test-data/MTBLS719.zip
Binary file test-data/MTBLS719.zip has changed