Repository 'isa2w4m'
hg clone https://toolshed.g2.bx.psu.edu/repos/prog/isa2w4m

Changeset 0:1883d5274962 (2020-01-08)
Next changeset 1:1facef3ba64a (2022-04-27)
Commit message:
"planemo upload commit 8feeae9c62e2026c018e970bb2252e75e1433058"
added:
README.md
isa2w4m.py
isa2w4m.xml
test-data/MTBLS30-w4m-sample-metadata.tsv
test-data/MTBLS30-w4m-sample-variable-matrix.tsv
test-data/MTBLS30-w4m-variable-metadata.tsv
test-data/MTBLS30.zip
test-data/mtbls30.html
b
diff -r 000000000000 -r 1883d5274962 README.md
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/README.md Wed Jan 08 09:56:00 2020 -0500
[
@@ -0,0 +1,13 @@
+# ISA2W4M
+
+[![Build Status](https://travis-ci.org/workflow4metabolomics/isa2w4m.svg?branch=master)](https://travis-ci.org/workflow4metabolomics/isa2w4m)
+
+Convert an ISA study into the 3 TSV files format of W4M.
+
+## Updates
+
+### 1.1.1
+
+ * Correct planemo test.
+ * Run tests in Travis-CI.
+
b
diff -r 000000000000 -r 1883d5274962 isa2w4m.py
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/isa2w4m.py Wed Jan 08 09:56:00 2020 -0500
b
@@ -0,0 +1,8 @@
+#!/usr/bin/env python3
+
+from isatools.convert import isatab2w4m
+import warnings
+
+with warnings.catch_warnings():
+    warnings.simplefilter("ignore")
+    isatab2w4m.main()
b
diff -r 000000000000 -r 1883d5274962 isa2w4m.xml
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/isa2w4m.xml Wed Jan 08 09:56:00 2020 -0500
[
@@ -0,0 +1,130 @@
+<!-- vi: se fdm=marker : -->
+<tool id="isa2w4m" name="ISA to W4M" version="1.1.1">
+
+ <description>Convert ISA data type into W4M format</description>
+
+ <requirements>
+ <requirement type="package" version="0.10.3">isatools</requirement>
+ </requirements>
+
+ <!-- Command {{{1 -->
+
+ <command><![CDATA[
+ ## @@@BEGIN_CHEETAH@@@
+
+ $__tool_directory__/isa2w4m.py
+ -i "$isa.extra_files_path"
+ -s "$w4m_sample_metadata"
+ -v "$w4m_variable_metadata"
+ -m "$w4m_data_matrix"
+
+ ## Choose study to output
+ #if $study:
+ -n "$study"
+ #end if
+
+ ## Choose assay to output
+ #if $assay:
+ -f "$assay"
+ #end if
+
+ ## Filtering
+ #if $sample_na_filtering:
+ -S "$sample_na_filtering"
+ #end if
+ #if $variable_na_filtering:
+ -V "$variable_na_filtering"
+ #end if
+
+ ## @@@END_CHEETAH@@@
+ ]]></command>
+
+ <!-- Inputs {{{1 -->
+
+ <inputs>
+ <param name="isa" label="ISA" type="data" format="isa-tab"/>
+ <param name="study" type="text" size="256" value="" help="Type here the name of the assay file you want to extract from the ISA archive. If unset, the first listed study will be used."/>
+ <param name="assay" type="text" size="256" value="" help="Type here the name of the study file you want to extract from the ISA archive. If unset, the first listed assay in the study will be used"/>
+ <param name="sample_na_filtering" type="text" label="Sample metadata columns NA filtering" help="The rows that contain NA value in the specified columns will be filtered out. Column names must be separated by commas."/>
+ <param name="variable_na_filtering" type="text" label="Variable metadata columns NA filtering" help="The rows that contain NA value in the specified columns will be filtered out. Column names must be separated by commas."/>
+ </inputs>
+
+ <!-- Outputs {{{1 -->
+
+    <outputs>
+ <data name="w4m_variable_metadata" label="${isa.name} W4M var" format="tabular"/>
+        <data name="w4m_sample_metadata" label="${isa.name} W4M samp" format="tabular"/>
+        <data name="w4m_data_matrix" label="${isa.name} W4M data" format="tabular"/>
+ </outputs>
+
+ <!-- Tests {{{1 -->
+ <tests>
+ <test>
+ <param name="isa" value="MTBLS30.zip" ftype="isa-tab"/>
+ <output name="w4m_variable_metadata" file="MTBLS30-w4m-variable-metadata.tsv"/>
+ <output name="w4m_sample_metadata" file="MTBLS30-w4m-sample-metadata.tsv"/>
+ <output name="w4m_data_matrix" file="MTBLS30-w4m-sample-variable-matrix.tsv"/>
+ </test>
+ </tests>
+
+ <!-- Help {{{1 -->
+    <help>
+<!-- @@@BEGIN_RST@@@ -->
+
+====================
+ISA to W4M converter
+====================
+
+Converts an ISA-Tab dataset into W4M 3 files format.
+
+------
+Inputs
+------
+
+ISA dataset
+===========
+
+The ISA-Tab dataset to convert to W4M format.
+
+Study to extract
+================
+
+The file name of the study to extract from the ISA dataset.
+
+Assay to extract
+================
+
+The file name of the assay to extract from the ISA dataset chosen study.
+
+Sample NA filtering
+===================
+
+This is a comma separated list of column names from the sample metadata dataset.
+Rows containg NA values in one or more of the listed columns will be removed from the dataset.
+
+Variable NA filtering
+=====================
+
+This is a comma separated list of column names from the variable metadata dataset.
+Rows containg NA values in one or more of the listed columns will be removed from the dataset.
+
+-------
+Outputs
+-------
+
+The output is a set of 3 datasets:
+
+ - Samples metadata.
+ - Variables metadata.
+ - Samples x variables matrix. 
+
+<!-- @@@END_RST@@@ -->
+    </help>
+
+ <!-- Citations {{{1 -->
+    <citations>
+        <citation type="doi">10.1038/ng.1054</citation> <!-- ISA -->
+        <citation type="doi">10.1093/bioinformatics/btu813</citation> <!-- W4M -->
+    </citations>
+
+</tool>
b
diff -r 000000000000 -r 1883d5274962 test-data/MTBLS30-w4m-sample-metadata.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/MTBLS30-w4m-sample-metadata.tsv Wed Jan 08 09:56:00 2020 -0500
b
b'@@ -0,0 +1,241 @@\n+"sample.name"\t"Sample.Name"\t"Protocol.REF_x"\t"Parameter.Value.Post.Extraction."\t"Parameter.Value.Derivatization."\t"Extract.Name"\t"Protocol.REF.1"\t"Parameter.Value.Chromatography.Instrument."\t"Term.Source.REF_x"\t"Term.Accession.Number_x"\t"Parameter.Value.Column.model."\t"Parameter.Value.Column.type."\t"Labeled.Extract.Name"\t"Label"\t"Term.Source.REF.1_x"\t"Term.Accession.Number.1_x"\t"Protocol.REF.2"\t"Parameter.Value.Scan.polarity."\t"Parameter.Value.Scan.m.z.range."\t"Parameter.Value.Instrument."\t"Term.Source.REF.2_x"\t"Term.Accession.Number.2_x"\t"Parameter.Value.Ion.source."\t"Term.Source.REF.3_x"\t"Term.Accession.Number.3_x"\t"Parameter.Value.Mass.analyzer."\t"Term.Source.REF.4_x"\t"Term.Accession.Number.4_x"\t"MS.Assay.Name"\t"Raw.Spectral.Data.File"\t"Protocol.REF.3"\t"Normalization.Name"\t"Derived.Spectral.Data.File"\t"Protocol.REF.4"\t"Data.Transformation.Name"\t"Metabolite.Assignment.File"\t"Source.Name"\t"Characteristics.Organism."\t"Term.Source.REF_y"\t"Term.Accession.Number_y"\t"Characteristics.Variant."\t"Term.Source.REF.1_y"\t"Term.Accession.Number.1_y"\t"Characteristics.Organism.part."\t"Term.Source.REF.2_y"\t"Term.Accession.Number.2_y"\t"Protocol.REF_y"\t"Factor.Value.feeding."\t"Term.Source.REF.3_y"\t"Term.Accession.Number.3_y"\t"Factor.Value.tissue.source."\t"Term.Source.REF.4_y"\t"Term.Accession.Number.4_y"\t"Factor.Value.genotype."\t"Term.Source.REF.5"\t"Term.Accession.Number.5"\t"Factor.Value.replicate."\t"Term.Source.REF.6"\t"Term.Accession.Number.6"\n+"SRC.1....Fed_rep1_liver"\t"SRC-1-/- Fed_rep1_liver"\t"Extraction"\t"NA"\t"NA"\t"NA"\t"Chromatography"\t"Thermo Scientific TRACE GC Ultra"\t"NA"\t"NA"\t"DB-5 GC (1 \xc2\xb5m, 0.25 mm x 15 m; Agilent Technologies)"\t"low polarity"\t"NA"\t"NA"\t"NA"\t"NA"\t"Mass spectrometry"\t"positive"\t"NA"\t"Thermo Scientific TRACE DSQ"\t"NA"\t"NA"\t"electron ionization"\t"MS"\t"http://purl.obolibrary.org/obo/MS_1000389"\t"quadrupole"\t"MS"\t"http://purl.obolibrary.org/obo/MS_1000081"\t"SRC-1-/- Fed_rep1_liver"\t"NA"\t"Data transformation"\t"NA"\t"NA"\t"Metabolite identification"\t"NA"\t"m_york_src_GC_mass_spectrometry_v2_maf.tsv"\t"liver"\t"Mus musculus"\t"NCBITAXON"\t"http://purl.bioontology.org/ontology/NCBITAXON/10090"\t"C57BL/6J"\t"EFO"\t"http://www.ebi.ac.uk/efo/EFO_0000606"\t"liver"\t"BTO"\t"http://purl.obolibrary.org/obo/BTO_0000759"\t"Sample collection"\t"fed"\t"NA"\t"NA"\t"liver"\t"NA"\t"NA"\t"Src1 knockout"\t"NA"\t"NA"\t"1"\t"NA"\t"NA"\n+"SRC.1....Fed_rep2_liver"\t"SRC-1-/- Fed_rep2_liver"\t"Extraction"\t"NA"\t"NA"\t"NA"\t"Chromatography"\t"Thermo Scientific TRACE GC Ultra"\t"NA"\t"NA"\t"DB-5 GC (1 \xc2\xb5m, 0.25 mm x 15 m; Agilent Technologies)"\t"low polarity"\t"NA"\t"NA"\t"NA"\t"NA"\t"Mass spectrometry"\t"positive"\t"NA"\t"Thermo Scientific TRACE DSQ"\t"NA"\t"NA"\t"electron ionization"\t"MS"\t"http://purl.obolibrary.org/obo/MS_1000389"\t"quadrupole"\t"MS"\t"http://purl.obolibrary.org/obo/MS_1000081"\t"SRC-1-/- Fed_rep2_liver"\t"NA"\t"Data transformation"\t"NA"\t"NA"\t"Metabolite identification"\t"NA"\t"m_york_src_GC_mass_spectrometry_v2_maf.tsv"\t"liver"\t"Mus musculus"\t"NCBITAXON"\t"http://purl.bioontology.org/ontology/NCBITAXON/10090"\t"C57BL/6J"\t"EFO"\t"http://www.ebi.ac.uk/efo/EFO_0000606"\t"liver"\t"BTO"\t"http://purl.obolibrary.org/obo/BTO_0000759"\t"Sample collection"\t"fed"\t"NA"\t"NA"\t"liver"\t"NA"\t"NA"\t"Src1 knockout"\t"NA"\t"NA"\t"2"\t"NA"\t"NA"\n+"SRC.1....Fed_rep3_liver"\t"SRC-1-/- Fed_rep3_liver"\t"Extraction"\t"NA"\t"NA"\t"NA"\t"Chromatography"\t"Thermo Scientific TRACE GC Ultra"\t"NA"\t"NA"\t"DB-5 GC (1 \xc2\xb5m, 0.25 mm x 15 m; Agilent Technologies)"\t"low polarity"\t"NA"\t"NA"\t"NA"\t"NA"\t"Mass spectrometry"\t"positive"\t"NA"\t"Thermo Scientific TRACE DSQ"\t"NA"\t"NA"\t"electron ionization"\t"MS"\t"http://purl.obolibrary.org/obo/MS_1000389"\t"quadrupole"\t"MS"\t"http://purl.obolibrary.org/obo/MS_1000081"\t"SRC-1-/- Fed_rep3_liver"\t"NA"\t"Data transformation"\t"NA"\t"NA"\t"Metabolite identification"\t"NA"\t"m_york_src_GC_mass_spectrometry_v2_maf.tsv"\t"liver"\t"Mus musculus"\t"NCBITAXON"\t"http://purl.bioontology.org/ontology/NCBITAXON/10090"\t"C57BL/6J"\t"EFO"\t"http://www.ebi.ac.uk/efo/EFO_0000606"\t"liver"\t"BTO"\t"http://purl.obolib'..b'transformation"\t"NA"\t"NA"\t"Metabolite identification"\t"NA"\t"m_york_src_GC_mass_spectrometry_v2_maf.tsv"\t"brain"\t"Mus musculus"\t"NCBITAXON"\t"http://purl.bioontology.org/ontology/NCBITAXON/10090"\t"C57BL/6J"\t"EFO"\t"http://www.ebi.ac.uk/efo/EFO_0000606"\t"brain"\t"BTO"\t"http://purl.obolibrary.org/obo/BTO_0000142"\t"Sample collection"\t"fasted"\t"NA"\t"NA"\t"brain"\t"NA"\t"NA"\t"Src3 wild-type"\t"NA"\t"NA"\t"1"\t"NA"\t"NA"\n+"SRC.3....Fasted_rep2_brain.1"\t"SRC-3+/+ Fasted_rep2_brain"\t"Extraction"\t"NA"\t"NA"\t"NA"\t"Chromatography"\t"Thermo Scientific TRACE GC Ultra"\t"NA"\t"NA"\t"DB-5 GC (1 \xc2\xb5m, 0.25 mm x 15 m; Agilent Technologies)"\t"low polarity"\t"NA"\t"NA"\t"NA"\t"NA"\t"Mass spectrometry"\t"positive"\t"NA"\t"Thermo Scientific TRACE DSQ"\t"NA"\t"NA"\t"electron ionization"\t"MS"\t"http://purl.obolibrary.org/obo/MS_1000389"\t"quadrupole"\t"MS"\t"http://purl.obolibrary.org/obo/MS_1000081"\t"SRC-3+/+ Fasted_rep2_brain"\t"NA"\t"Data transformation"\t"NA"\t"NA"\t"Metabolite identification"\t"NA"\t"m_york_src_GC_mass_spectrometry_v2_maf.tsv"\t"brain"\t"Mus musculus"\t"NCBITAXON"\t"http://purl.bioontology.org/ontology/NCBITAXON/10090"\t"C57BL/6J"\t"EFO"\t"http://www.ebi.ac.uk/efo/EFO_0000606"\t"brain"\t"BTO"\t"http://purl.obolibrary.org/obo/BTO_0000142"\t"Sample collection"\t"fasted"\t"NA"\t"NA"\t"brain"\t"NA"\t"NA"\t"Src3 wild-type"\t"NA"\t"NA"\t"2"\t"NA"\t"NA"\n+"SRC.3....Fasted_rep3_brain.1"\t"SRC-3+/+ Fasted_rep3_brain"\t"Extraction"\t"NA"\t"NA"\t"NA"\t"Chromatography"\t"Thermo Scientific TRACE GC Ultra"\t"NA"\t"NA"\t"DB-5 GC (1 \xc2\xb5m, 0.25 mm x 15 m; Agilent Technologies)"\t"low polarity"\t"NA"\t"NA"\t"NA"\t"NA"\t"Mass spectrometry"\t"positive"\t"NA"\t"Thermo Scientific TRACE DSQ"\t"NA"\t"NA"\t"electron ionization"\t"MS"\t"http://purl.obolibrary.org/obo/MS_1000389"\t"quadrupole"\t"MS"\t"http://purl.obolibrary.org/obo/MS_1000081"\t"SRC-3+/+ Fasted_rep3_brain"\t"NA"\t"Data transformation"\t"NA"\t"NA"\t"Metabolite identification"\t"NA"\t"m_york_src_GC_mass_spectrometry_v2_maf.tsv"\t"brain"\t"Mus musculus"\t"NCBITAXON"\t"http://purl.bioontology.org/ontology/NCBITAXON/10090"\t"C57BL/6J"\t"EFO"\t"http://www.ebi.ac.uk/efo/EFO_0000606"\t"brain"\t"BTO"\t"http://purl.obolibrary.org/obo/BTO_0000142"\t"Sample collection"\t"fasted"\t"NA"\t"NA"\t"brain"\t"NA"\t"NA"\t"Src3 wild-type"\t"NA"\t"NA"\t"3"\t"NA"\t"NA"\n+"SRC.3....Fasted_rep4_brain.1"\t"SRC-3+/+ Fasted_rep4_brain"\t"Extraction"\t"NA"\t"NA"\t"NA"\t"Chromatography"\t"Thermo Scientific TRACE GC Ultra"\t"NA"\t"NA"\t"DB-5 GC (1 \xc2\xb5m, 0.25 mm x 15 m; Agilent Technologies)"\t"low polarity"\t"NA"\t"NA"\t"NA"\t"NA"\t"Mass spectrometry"\t"positive"\t"NA"\t"Thermo Scientific TRACE DSQ"\t"NA"\t"NA"\t"electron ionization"\t"MS"\t"http://purl.obolibrary.org/obo/MS_1000389"\t"quadrupole"\t"MS"\t"http://purl.obolibrary.org/obo/MS_1000081"\t"SRC-3+/+ Fasted_rep4_brain"\t"NA"\t"Data transformation"\t"NA"\t"NA"\t"Metabolite identification"\t"NA"\t"m_york_src_GC_mass_spectrometry_v2_maf.tsv"\t"brain"\t"Mus musculus"\t"NCBITAXON"\t"http://purl.bioontology.org/ontology/NCBITAXON/10090"\t"C57BL/6J"\t"EFO"\t"http://www.ebi.ac.uk/efo/EFO_0000606"\t"brain"\t"BTO"\t"http://purl.obolibrary.org/obo/BTO_0000142"\t"Sample collection"\t"fasted"\t"NA"\t"NA"\t"brain"\t"NA"\t"NA"\t"Src3 wild-type"\t"NA"\t"NA"\t"4"\t"NA"\t"NA"\n+"SRC.3....Fasted_rep5_brain.1"\t"SRC-3+/+ Fasted_rep5_brain"\t"Extraction"\t"NA"\t"NA"\t"NA"\t"Chromatography"\t"Thermo Scientific TRACE GC Ultra"\t"NA"\t"NA"\t"DB-5 GC (1 \xc2\xb5m, 0.25 mm x 15 m; Agilent Technologies)"\t"low polarity"\t"NA"\t"NA"\t"NA"\t"NA"\t"Mass spectrometry"\t"positive"\t"NA"\t"Thermo Scientific TRACE DSQ"\t"NA"\t"NA"\t"electron ionization"\t"MS"\t"http://purl.obolibrary.org/obo/MS_1000389"\t"quadrupole"\t"MS"\t"http://purl.obolibrary.org/obo/MS_1000081"\t"SRC-3+/+ Fasted_rep5_brain"\t"NA"\t"Data transformation"\t"NA"\t"NA"\t"Metabolite identification"\t"NA"\t"m_york_src_GC_mass_spectrometry_v2_maf.tsv"\t"brain"\t"Mus musculus"\t"NCBITAXON"\t"http://purl.bioontology.org/ontology/NCBITAXON/10090"\t"C57BL/6J"\t"EFO"\t"http://www.ebi.ac.uk/efo/EFO_0000606"\t"brain"\t"BTO"\t"http://purl.obolibrary.org/obo/BTO_0000142"\t"Sample collection"\t"fasted"\t"NA"\t"NA"\t"brain"\t"NA"\t"NA"\t"Src3 wild-type"\t"NA"\t"NA"\t"5"\t"NA"\t"NA"\n'
b
diff -r 000000000000 -r 1883d5274962 test-data/MTBLS30-w4m-sample-variable-matrix.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/MTBLS30-w4m-sample-variable-matrix.tsv Wed Jan 08 09:56:00 2020 -0500
b
b'@@ -0,0 +1,8 @@\n+"variable.name"\t"SRC.1....Fed_rep1_liver"\t"SRC.1....Fed_rep2_liver"\t"SRC.1....Fed_rep3_liver"\t"SRC.1....Fed_rep4_liver"\t"SRC.1....Fed_rep5_liver"\t"SRC.1....Fasted_rep1_liver"\t"SRC.1....Fasted_rep2_liver"\t"SRC.1....Fasted_rep3_liver"\t"SRC.1....Fasted_rep4_liver"\t"SRC.1....Fasted_rep5_liver"\t"SRC.1....Fed_rep1_liver.1"\t"SRC.1....Fed_rep2_liver.1"\t"SRC.1....Fed_rep3_liver.1"\t"SRC.1....Fed_rep4_liver.1"\t"SRC.1....Fed_rep5_liver.1"\t"SRC.1....Fasted_rep1_liver.1"\t"SRC.1....Fasted_rep2_liver.1"\t"SRC.1....Fasted_rep3_liver.1"\t"SRC.1....Fasted_rep4_liver.1"\t"SRC.1....Fasted_rep5_liver.1"\t"SRC.2....Fed_rep1_liver"\t"SRC.2....Fed_rep2_liver"\t"SRC.2....Fed_rep3_liver"\t"SRC.2....Fed_rep4_liver"\t"SRC.2....Fed_rep5_liver"\t"SRC.2....Fasted_rep1_liver"\t"SRC.2....Fasted_rep2_liver"\t"SRC.2....Fasted_rep3_liver"\t"SRC.2....Fasted_rep4_liver"\t"SRC.2....Fasted_rep5_liver"\t"SRC.2....Fed_rep1_liver.1"\t"SRC.2....Fed_rep2_liver.1"\t"SRC.2....Fed_rep3_liver.1"\t"SRC.2....Fed_rep4_liver.1"\t"SRC.2....Fed_rep5_liver.1"\t"SRC.2....Fasted_rep1_liver.1"\t"SRC.2....Fasted_rep2_liver.1"\t"SRC.2....Fasted_rep3_liver.1"\t"SRC.2....Fasted_rep4_liver.1"\t"SRC.2....Fasted_rep5_liver.1"\t"SRC.3....Fed_rep1_liver"\t"SRC.3....Fed_rep2_liver"\t"SRC.3....Fed_rep3_liver"\t"SRC.3....Fed_rep4_liver"\t"SRC.3....Fed_rep5_liver"\t"SRC.3....Fasted_rep1_liver"\t"SRC.3....Fasted_rep2_liver"\t"SRC.3....Fasted_rep3_liver"\t"SRC.3....Fasted_rep4_liver"\t"SRC.3....Fasted_rep5_liver"\t"SRC.3....Fed_rep1_liver.1"\t"SRC.3....Fed_rep2_liver.1"\t"SRC.3....Fed_rep3_liver.1"\t"SRC.3....Fed_rep4_liver.1"\t"SRC.3....Fed_rep5_liver.1"\t"SRC.3....Fasted_rep1_liver.1"\t"SRC.3....Fasted_rep2_liver.1"\t"SRC.3....Fasted_rep3_liver.1"\t"SRC.3....Fasted_rep4_liver.1"\t"SRC.3....Fasted_rep5_liver.1"\t"SRC.1....Fed_rep1_heart"\t"SRC.1....Fed_rep2_heart"\t"SRC.1....Fed_rep3_heart"\t"SRC.1....Fed_rep4_heart"\t"SRC.1....Fed_rep5_heart"\t"SRC.1....Fasted_rep1_heart"\t"SRC.1....Fasted_rep2_heart"\t"SRC.1....Fasted_rep3_heart"\t"SRC.1....Fasted_rep4_heart"\t"SRC.1....Fasted_rep5_heart"\t"SRC.1....Fed_rep1_heart.1"\t"SRC.1....Fed_rep2_heart.1"\t"SRC.1....Fed_rep3_heart.1"\t"SRC.1....Fed_rep4_heart.1"\t"SRC.1....Fed_rep5_heart.1"\t"SRC.1....Fasted_rep1_heart.1"\t"SRC.1....Fasted_rep2_heart.1"\t"SRC.1....Fasted_rep3_heart.1"\t"SRC.1....Fasted_rep4_heart.1"\t"SRC.1....Fasted_rep5_heart.1"\t"SRC.2....Fed_rep1_heart"\t"SRC.2....Fed_rep2_heart"\t"SRC.2....Fed_rep3_heart"\t"SRC.2....Fed_rep4_heart"\t"SRC.2....Fed_rep5_heart"\t"SRC.2....Fasted_rep1_heart"\t"SRC.2....Fasted_rep2_heart"\t"SRC.2....Fasted_rep3_heart"\t"SRC.2....Fasted_rep4_heart"\t"SRC.2....Fasted_rep5_heart"\t"SRC.2....Fed_rep1_heart.1"\t"SRC.2....Fed_rep2_heart.1"\t"SRC.2....Fed_rep3_heart.1"\t"SRC.2....Fed_rep4_heart.1"\t"SRC.2....Fed_rep5_heart.1"\t"SRC.2....Fasted_rep1_heart.1"\t"SRC.2....Fasted_rep2_heart.1"\t"SRC.2....Fasted_rep3_heart.1"\t"SRC.2....Fasted_rep4_heart.1"\t"SRC.2....Fasted_rep5_heart.1"\t"SRC.3....Fed_rep1_heart"\t"SRC.3....Fed_rep2_heart"\t"SRC.3....Fed_rep3_heart"\t"SRC.3....Fed_rep4_heart"\t"SRC.3....Fed_rep5_heart"\t"SRC.3....Fasted_rep1_heart"\t"SRC.3....Fasted_rep2_heart"\t"SRC.3....Fasted_rep3_heart"\t"SRC.3....Fasted_rep4_heart"\t"SRC.3....Fasted_rep5_heart"\t"SRC.3....Fed_rep1_heart.1"\t"SRC.3....Fed_rep2_heart.1"\t"SRC.3....Fed_rep3_heart.1"\t"SRC.3....Fed_rep4_heart.1"\t"SRC.3....Fed_rep5_heart.1"\t"SRC.3....Fasted_rep1_heart.1"\t"SRC.3....Fasted_rep2_heart.1"\t"SRC.3....Fasted_rep3_heart.1"\t"SRC.3....Fasted_rep4_heart.1"\t"SRC.3....Fasted_rep5_heart.1"\t"SRC.1....Fed_rep1_skeletal_muscle"\t"SRC.1....Fed_rep2_skeletal_muscle"\t"SRC.1....Fed_rep3_skeletal_muscle"\t"SRC.1....Fed_rep4_skeletal_muscle"\t"SRC.1....Fed_rep5_skeletal_muscle"\t"SRC.1....Fasted_rep1_skeletal_muscle"\t"SRC.1....Fasted_rep2_skeletal_muscle"\t"SRC.1....Fasted_rep3_skeletal_muscle"\t"SRC.1....Fasted_rep4_skeletal_muscle"\t"SRC.1....Fasted_rep5_skeletal_muscle"\t"SRC.1....Fed_rep1_skeletal_muscle.1"\t"SRC.1....Fed_rep2_skeletal_muscle.1"\t"SRC.1....Fed_rep3_skeletal_muscle.1"\t"SRC.1....Fed_rep4_skeletal_muscle.1"\t"SRC.1....Fed_rep5_'..b'2"\t"0.48"\t"0.44"\t"0.5"\t"0.46"\t"0.97"\t"0.48"\t"0.75"\t"0.67"\t"0.69"\t"0.61"\t"0.65"\t"0.61"\t"0.61"\t"0.57"\t"0.8"\t"0.59"\t"0.77"\t"0.8"\t"0.46"\t"0.39"\t"0.55"\t"0.46"\t"0.66"\t"0.6"\t"0.77"\t"0.62"\t"0.52"\t"0.8"\t"0.85"\t"0.38"\t"0.45"\t"0.73"\t"0.53"\t"0.63"\t"0.68"\t"0.59"\t"0.55"\t"0.6"\t"0.72"\t"0.55"\t"0.55"\t"0.47"\t"0.57"\t"0.4"\t"0.49"\t"0.52"\t"0.71"\t"0.79"\t"0.77"\t"0.7"\t"0.83"\t"0.76"\t"0.78"\t"0.79"\t"0.71"\t"0.7"\t"0.77"\t"0.69"\t"0.74"\t"0.63"\t"0.73"\t"0.7"\t"0.67"\t"0.74"\t"0.76"\t"0.8"\t"0.84"\t"0.74"\t"0.79"\t"0.75"\t"0.74"\t"0.77"\t"0.66"\t"0.79"\t"0.69"\t"0.79"\t"0.78"\t"0.78"\t"0.65"\t"0.77"\t"0.83"\t"0.77"\t"0.73"\t"0.86"\t"0.85"\t"0.79"\t"0.66"\t"0.73"\t"0.7"\t"0.76"\t"0.85"\t"0.77"\t"0.85"\t"0.75"\t"0.74"\t"0.64"\t"0.66"\t"0.61"\t"0.58"\t"0.74"\t"0.76"\t"0.79"\t"0.73"\t"0.78"\t"0.72"\t"0.69"\t"0.69"\t"0.59"\t"0.7"\n+"X.5"\t"13.6"\t"14.4"\t"16.8"\t"13.6"\t"14.8"\t"18.0"\t"16.3"\t"16.5"\t"15.3"\t"15.8"\t"13.1"\t"12.9"\t"14.1"\t"13.5"\t"11.6"\t"12.6"\t"13.2"\t"14.1"\t"13.5"\t"15.0"\t"10.2"\t"14.6"\t"10.4"\t"9.5"\t"13.7"\t"14.6"\t"12.0"\t"11.8"\t"18.2"\t"15.5"\t"13.1"\t"12.1"\t"10.2"\t"14.4"\t"12.9"\t"17.8"\t"15.8"\t"14.5"\t"15.6"\t"12.6"\t"11.5"\t"12.2"\t"14.9"\t"13.8"\t"19.3"\t"11.7"\t"14.2"\t"12.5"\t"12.7"\t"14.4"\t"11.3"\t"13.2"\t"12.4"\t"11.6"\t"9.3"\t"13.0"\t"13.1"\t"16.6"\t"14.9"\t"11.7"\t"2.9"\t"2.8"\t"2.6"\t"2.5"\t"3.8"\t"2.6"\t"3.0"\t"2.9"\t"2.8"\t"2.6"\t"2.7"\t"2.8"\t"2.5"\t"3.4"\t"2.7"\t"2.4"\t"2.6"\t"2.5"\t"2.5"\t"2.9"\t"2.5"\t"2.7"\t"2.7"\t"2.5"\t"2.5"\t"2.8"\t"2.7"\t"2.7"\t"2.6"\t"2.6"\t"2.4"\t"2.7"\t"2.6"\t"2.7"\t"2.6"\t"2.6"\t"2.7"\t"3.0"\t"2.7"\t"2.9"\t"2.6"\t"2.5"\t"2.6"\t"2.4"\t"2.8"\t"2.5"\t"2.9"\t"5.8"\t"11.7"\t"9.6"\t"2.5"\t"2.6"\t"2.7"\t"3.2"\t"2.8"\t"3.0"\t"2.9"\t"7.2"\t"2.8"\t"2.9"\t"4.0"\t"4.1"\t"3.1"\t"3.9"\t"3.7"\t"4.5"\t"3.3"\t"6.8"\t"3.9"\t"14.8"\t"3.3"\t"3.7"\t"2.4"\t"3.2"\t"4.1"\t"4.8"\t"2.8"\t"4.0"\t"4.0"\t"3.6"\t"4.4"\t"4.2"\t"3.8"\t"3.0"\t"4.2"\t"5.7"\t"5.4"\t"4.9"\t"5.1"\t"6.2"\t"4.2"\t"3.0"\t"3.5"\t"4.4"\t"4.0"\t"4.3"\t"7.6"\t"4.9"\t"7.2"\t"4.2"\t"3.7"\t"3.1"\t"5.3"\t"5.1"\t"5.6"\t"8.1"\t"2.8"\t"4.5"\t"3.0"\t"3.9"\t"4.0"\t"2.7"\t"4.9"\t"5.4"\t"4.4"\t"6.7"\t"2.7"\t"2.4"\t"3.8"\t"6.1"\t"46.9"\t"48.1"\t"48.4"\t"41.5"\t"47.4"\t"40.0"\t"46.7"\t"48.9"\t"50.5"\t"46.6"\t"44.9"\t"50.1"\t"45.9"\t"46.1"\t"50.5"\t"53.8"\t"57.9"\t"58.5"\t"56.9"\t"50.3"\t"56.4"\t"55.2"\t"55.8"\t"56.3"\t"53.6"\t"53.5"\t"58.1"\t"56.4"\t"50.0"\t"50.2"\t"53.2"\t"52.9"\t"55.8"\t"57.4"\t"60.8"\t"54.1"\t"52.2"\t"52.5"\t"53.3"\t"55.2"\t"60.6"\t"54.8"\t"52.0"\t"60.3"\t"54.9"\t"47.7"\t"47.9"\t"48.1"\t"50.1"\t"53.0"\t"48.8"\t"49.8"\t"49.1"\t"50.0"\t"48.1"\t"51.9"\t"51.4"\t"51.5"\t"48.5"\t"52.5"\n+"X.6"\t"0.61"\t"0.66"\t"0.63"\t"0.54"\t"0.65"\t"0.57"\t"0.42"\t"0.54"\t"0.44"\t"0.43"\t"0.39"\t"0.54"\t"0.5"\t"0.47"\t"0.56"\t"0.44"\t"0.49"\t"0.58"\t"0.45"\t"0.58"\t"0.56"\t"0.43"\t"0.44"\t"0.42"\t"0.52"\t"0.31"\t"0.38"\t"0.3"\t"0.27"\t"0.4"\t"0.37"\t"0.39"\t"0.4"\t"0.47"\t"0.54"\t"0.46"\t"0.33"\t"0.51"\t"0.51"\t"0.38"\t"0.45"\t"0.35"\t"0.41"\t"0.37"\t"0.44"\t"0.31"\t"0.37"\t"0.32"\t"0.45"\t"0.32"\t"0.37"\t"0.5"\t"0.44"\t"0.38"\t"0.42"\t"0.36"\t"0.28"\t"0.36"\t"0.38"\t"0.38"\t"6.9"\t"8.99"\t"6.73"\t"4.77"\t"5.14"\t"3.92"\t"9.29"\t"10.9"\t"5.77"\t"5.96"\t"6.22"\t"4.19"\t"4.48"\t"4.32"\t"3.41"\t"8.13"\t"11.03"\t"8.01"\t"3.69"\t"8.87"\t"5.76"\t"10.88"\t"10.26"\t"7.15"\t"8.34"\t"14.98"\t"9.1"\t"19.48"\t"14.47"\t"10.25"\t"9.6"\t"7.96"\t"5.22"\t"6.96"\t"9.74"\t"8.23"\t"6.33"\t"12.54"\t"10.86"\t"11.33"\t"6.9"\t"6.09"\t"7.2"\t"8.14"\t"4.82"\t"8.23"\t"5.04"\t"3.19"\t"5.93"\t"3.73"\t"10.99"\t"10.61"\t"7.76"\t"6.87"\t"10.67"\t"6.97"\t"10.46"\t"3.92"\t"11.5"\t"8.99"\t"0.59"\t"0.53"\t"0.49"\t"0.35"\t"0.3"\t"0.38"\t"0.25"\t"0.4"\t"0.28"\t"0.4"\t"0.23"\t"0.23"\t"0.21"\t"0.25"\t"0.5"\t"0.64"\t"0.31"\t"0.34"\t"0.32"\t"0.29"\t"0.3"\t"0.28"\t"0.27"\t"0.29"\t"0.26"\t"0.7"\t"0.21"\t"0.34"\t"0.39"\t"0.17"\t"0.23"\t"0.26"\t"0.18"\t"0.47"\t"0.27"\t"0.34"\t"0.53"\t"0.2"\t"0.18"\t"0.24"\t"0.16"\t"0.17"\t"0.2"\t"0.56"\t"0.2"\t"0.25"\t"0.54"\t"0.15"\t"0.13"\t"0.25"\t"0.43"\t"0.25"\t"0.22"\t"0.21"\t"0.44"\t"0.51"\t"0.22"\t"0.18"\t"0.19"\t"0.12"\t"0.48"\t"0.37"\t"0.39"\t"0.35"\t"0.41"\t"0.44"\t"0.42"\t"0.47"\t"0.48"\t"0.35"\t"0.42"\t"0.34"\t"0.32"\t"0.39"\t"0.42"\t"0.38"\t"0.46"\t"0.36"\t"0.41"\t"0.37"\t"0.38"\t"0.39"\t"0.38"\t"0.39"\t"0.56"\t"0.47"\t"0.39"\t"0.47"\t"0.56"\t"0.47"\t"0.56"\t"0.52"\t"0.49"\t"0.51"\t"0.67"\t"0.53"\t"0.49"\t"0.5"\t"0.59"\t"0.49"\t"0.43"\t"0.56"\t"0.44"\t"0.44"\t"0.4"\t"0.46"\t"0.37"\t"0.44"\t"0.44"\t"0.44"\t"0.49"\t"0.46"\t"0.55"\t"0.47"\t"0.5"\t"0.51"\t"0.52"\t"0.43"\t"0.45"\t"0.52"\n'
b
diff -r 000000000000 -r 1883d5274962 test-data/MTBLS30-w4m-variable-metadata.tsv
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/MTBLS30-w4m-variable-metadata.tsv Wed Jan 08 09:56:00 2020 -0500
b
@@ -0,0 +1,8 @@
+"variable.name" "database_identifier" "chemical_formula" "smiles" "inchi" "metabolite_identification" "mass_to_charge" "fragmentation" "modifications" "charge" "retention_time" "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:78320" "C3H6O3" "CC(O)C(O)=O" "InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)" "b-lactate" "NA" "NA" "NA" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/10090" "Mus musculus" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
+"X.1" "CHEBI:32816" "C3H4O3" "CC(=O)C(O)=O" "InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)" "pyruvate" "NA" "NA" "NA" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/10090" "Mus musculus" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
+"X.2" "CHEBI:15741" "C4H6O4" "OC(=O)CCC(O)=O" "InChI=1S/C4H6O4/c5-3(6)1-2-4(7)8/h1-2H2,(H,5,6)(H,7,8)" "succinate" "NA" "NA" "NA" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/10090" "Mus musculus" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
+"X.3" "CHEBI:18012" "C4H4O4" "OC(=O)\C=C\C(O)=O" "InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/b2-1+" "fumarate" "NA" "NA" "NA" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/10090" "Mus musculus" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
+"X.4" "CHEBI:6650" "C4H6O5" "OC(CC(O)=O)C(O)=O" "InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)" "malate" "NA" "NA" "NA" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/10090" "Mus musculus" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
+"X.5" "CHEBI:30915" "C5H6O5" "OC(=O)CCC(=O)C(O)=O" "InChI=1S/C5H6O5/c6-3(5(9)10)1-2-4(7)8/h1-2H2,(H,7,8)(H,9,10)" "ketoglutarate" "NA" "NA" "NA" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/10090" "Mus musculus" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
+"X.6" "CHEBI:30769" "C6H8O7" "OC(=O)CC(O)(CC(O)=O)C(O)=O" "InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)" "citrate" "NA" "NA" "NA" "NA" "NA" "NCBITAXON:http://purl.bioontology.org/ontology/NCBITAXON/10090" "Mus musculus" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA" "NA"
b
diff -r 000000000000 -r 1883d5274962 test-data/MTBLS30.zip
b
Binary file test-data/MTBLS30.zip has changed
b
diff -r 000000000000 -r 1883d5274962 test-data/mtbls30.html
--- /dev/null Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/mtbls30.html Wed Jan 08 09:56:00 2020 -0500
b
@@ -0,0 +1,19 @@
+<html>
+ <header>
+ <title>Metabolights study</title>
+ </header>
+ <body>
+ <a href="i_Investigation.txt">Investigation file</a><br/>
+<br/>
+ Study files:<br/>
+ <a href="s_York_SRC_metabolomics.txt">s_York_SRC_metabolomics.txt</a><br/>
+<br/>
+ Assay files:<br/>
+ <a href="a_york_src_GCMS_metabolomics_metabolite profiling_mass spectrometry.txt">a_york_src_GCMS_metabolomics_metabolite profiling_mass spectrometry.txt</a><br/>
+ <a href="a_york_src_LCMS_metabolomics_metabolite profiling_mass spectrometry.txt">a_york_src_LCMS_metabolomics_metabolite profiling_mass spectrometry.txt</a><br/>
+<br/>
+ Data files:<br/>
+ <a href="m_york_src_GCMS_metabolomics_metabolite profiling_mass spectrometry_v2_maf.tsv">m_york_src_GCMS_metabolomics_metabolite profiling_mass spectrometry_v2_maf.tsv</a><br/>
+ <a href="m_york_src_LCMS_metabolomics_metabolite profiling_mass spectrometry_v2_maf.tsv">m_york_src_LCMS_metabolomics_metabolite profiling_mass spectrometry_v2_maf.tsv</a><br/>
+ </body>
+</html>