# HG changeset patch
# User prog
# Date 1650965596 0
# Node ID 94e4a32a1f4f0d3fc1e85b50879646d7d490ec60
# Parent  e91327d6e0349b26bcb6ab469224bb29ea1387df
"planemo upload commit 0f9b7614c566b65a022efcc1cdab4a8cdb452a82-dirty"

diff -r e91327d6e034 -r 94e4a32a1f4f README.md
--- a/README.md	Wed Jan 08 14:54:43 2020 +0000
+++ b/README.md	Tue Apr 26 09:33:16 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 e91327d6e034 -r 94e4a32a1f4f isa2w4m.xml
--- a/isa2w4m.xml	Wed Jan 08 14:54:43 2020 +0000
+++ b/isa2w4m.xml	Tue Apr 26 09:33:16 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 e91327d6e034 -r 94e4a32a1f4f 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	Tue Apr 26 09:33:16 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 e91327d6e034 -r 94e4a32a1f4f 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	Tue Apr 26 09:33:16 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 e91327d6e034 -r 94e4a32a1f4f 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	Tue Apr 26 09:33:16 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 e91327d6e034 -r 94e4a32a1f4f test-data/MTBLS174.zip
Binary file test-data/MTBLS174.zip has changed
diff -r e91327d6e034 -r 94e4a32a1f4f test-data/MTBLS719.zip
Binary file test-data/MTBLS719.zip has changed