| Previous changeset 0:1883d5274962 (2020-01-08) |
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Commit message:
"planemo upload commit 9683b1655539660ed1e983783a72a5c3016238bd-dirty" |
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modified:
README.md isa2w4m.xml |
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added:
test-data/MTBLS174-w4m-sample-metadata.tsv test-data/MTBLS174-w4m-sample-variable-matrix.tsv test-data/MTBLS174-w4m-variable-metadata.tsv test-data/MTBLS174.zip test-data/MTBLS719.zip |
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| 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 |
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| @@ -6,6 +6,10 @@ ## Updates +### 1.1.2 + + * Changed double quotes in single quotes inside XML Command tag. + ### 1.1.1 * Correct planemo test. |
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| 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 |
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| @@ -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 --> |
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| 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 |
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| b'@@ -0,0 +1,19 @@\n+"sample.name"\t"Sample.Name"\t"Protocol.REF_x"\t"Parameter.Value.Extraction.Method."\t"Extract.Name"\t"Protocol.REF.1"\t"Parameter.Value.NMR.tube.type."\t"Term.Source.REF_x"\t"Term.Accession.Number_x"\t"Parameter.Value.Solvent."\t"Term.Source.REF.1_x"\t"Term.Accession.Number.1_x"\t"Parameter.Value.Sample.pH."\t"Parameter.Value.Temperature."\t"Unit_x"\t"Term.Source.REF.2_x"\t"Term.Accession.Number.2_x"\t"Labeled.Extract.Name"\t"Label"\t"Term.Source.REF.3_x"\t"Term.Accession.Number.3_x"\t"Protocol.REF.2"\t"Parameter.Value.Instrument."\t"Term.Source.REF.4_x"\t"Term.Accession.Number.4_x"\t"Parameter.Value.NMR.Probe."\t"Term.Source.REF.5_x"\t"Term.Accession.Number.5_x"\t"Parameter.Value.Number.of.transients."\t"Parameter.Value.Pulse.sequence.name."\t"Parameter.Value.Magnetic.field.strength."\t"Unit.1_x"\t"Term.Source.REF.6_x"\t"Term.Accession.Number.6_x"\t"Acquisition.Parameter.Data.File"\t"Protocol.REF.3"\t"NMR.Assay.Name"\t"Free.Induction.Decay.Data.File"\t"Protocol.REF.4"\t"Normalization.Name"\t"Derived.Spectral.Data.File"\t"Protocol.REF.5"\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.Organism.part."\t"Term.Source.REF.1_y"\t"Term.Accession.Number.1_y"\t"Protocol.REF_y"\t"Factor.Value.Metabolic.syndrome."\t"Term.Source.REF.2_y"\t"Term.Accession.Number.2_y"\t"Factor.Value.Gender."\t"Term.Source.REF.3_y"\t"Term.Accession.Number.3_y"\t"Factor.Value.BMI."\t"Unit_y"\t"Term.Source.REF.4_y"\t"Term.Accession.Number.4_y"\t"Factor.Value.Age."\t"Unit.1_y"\t"Term.Source.REF.5_y"\t"Term.Accession.Number.5_y"\t"Factor.Value.Steatosis.."\t"Unit.2"\t"Term.Source.REF.6_y"\t"Term.Accession.Number.6_y"\n+"SH0004"\t"SH0004"\t"Extraction"\t"NA"\t"NA"\t"NMR sample"\t"4.25 mm (Bruker BioSpin)"\t"NA"\t"NA"\t"0.07 M phosphate buffered D2O"\t"NA"\t"NA"\t"7.4"\t"313.4"\t"kelvin"\t"UO"\t"http://purl.obolibrary.org/obo/UO_0000012"\t"NA"\t"hydrogen molecular entity"\t"CHEBI"\t"http://purl.obolibrary.org/obo/CHEBI_33608"\t"NMR spectroscopy"\t"Bruker 600 MHz spectrometer"\t"NA"\t"NA"\t"5 mm CPTCI"\t"NA"\t"NA"\t"64"\t"1D CPMG with presaturation (cpmgpr1d)"\t"14.1"\t"Tesla"\t"NCIT"\t"NA"\t"NA"\t"NMR assay"\t"SH0004"\t"1.zip"\t"Data transformation"\t"SH0004"\t"NA"\t"Metabolite identification"\t"SH0004"\t"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"\t"H0004"\t"Homo sapiens"\t"NCBITAXON"\t"http://purl.bioontology.org/ontology/NCBITAXON/9606"\t"blood serum"\t"BTO"\t"http://purl.obolibrary.org/obo/BTO_0000133"\t"Sample collection"\t"Human non-alcoholic fatty liver disease"\t"NA"\t"NA"\t"Female Gender"\t"NCIT"\t"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46110"\t"47"\t"kilogram per square meter"\t"UO"\t"http://purl.obolibrary.org/obo/UO_0000086"\t"54"\t"year"\t"UO"\t"http://purl.obolibrary.org/obo/UO_0000036"\t"10"\t"percent"\t"UO"\t"http://purl.obolibrary.org/obo/UO_0000187"\n+"SH0007"\t"SH0007"\t"Extraction"\t"NA"\t"NA"\t"NMR sample"\t"4.25 mm (Bruker BioSpin)"\t"NA"\t"NA"\t"0.07 M phosphate buffered D2O"\t"NA"\t"NA"\t"7.4"\t"313.4"\t"kelvin"\t"UO"\t"http://purl.obolibrary.org/obo/UO_0000012"\t"NA"\t"hydrogen molecular entity"\t"CHEBI"\t"http://purl.obolibrary.org/obo/CHEBI_33608"\t"NMR spectroscopy"\t"Bruker 600 MHz spectrometer"\t"NA"\t"NA"\t"5 mm CPTCI"\t"NA"\t"NA"\t"64"\t"1D CPMG with presaturation (cpmgpr1d)"\t"14.1"\t"Tesla"\t"NCIT"\t"NA"\t"NA"\t"NMR assay"\t"SH0007"\t"2.zip"\t"Data transformation"\t"SH0007"\t"NA"\t"Metabolite identification"\t"SH0007"\t"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"\t"H0007"\t"Homo sapiens"\t"NCBITAXON"\t"http://purl.bioontology.org/ontology/NCBITAXON/9606"\t"blood serum"\t"BTO"\t"http://purl.obolibrary.org/obo/BTO_0000133"\t"Sample collection"\t"Human non-alcoholic fatty liver disease"\t"NA"\t"NA"\t"Female Gender"\t"NCIT"\t"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46110"\t"51"\t"kilogram per square meter"\t"UO"\t"http://purl.obolibrary.org/obo/UO_0000086"\t"33"\t"year"\t"UO"\t"http://purl.obolibrary.org/obo/UO_0000036"\t"40"\t"percent"\t"UO"\t"http://purl.obolibrary.org/obo/UO_0000187"\n+"SH0008"\t"SH0008"\t"Extraction"\t"NA"\t"NA"\t"NMR sample"\t"4.2'..b'Metabolite identification"\t"SH0030"\t"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"\t"H0030"\t"Homo sapiens"\t"NCBITAXON"\t"http://purl.bioontology.org/ontology/NCBITAXON/9606"\t"blood serum"\t"BTO"\t"http://purl.obolibrary.org/obo/BTO_0000133"\t"Sample collection"\t"Human non-alcoholic fatty liver disease"\t"NA"\t"NA"\t"Male Gender"\t"NCIT"\t"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46109"\t"45"\t"kilogram per square meter"\t"UO"\t"http://purl.obolibrary.org/obo/UO_0000086"\t"22"\t"year"\t"UO"\t"http://purl.obolibrary.org/obo/UO_0000036"\t"30"\t"percent"\t"UO"\t"http://purl.obolibrary.org/obo/UO_0000187"\n+"SH0031"\t"SH0031"\t"Extraction"\t"NA"\t"NA"\t"NMR sample"\t"4.25 mm (Bruker BioSpin)"\t"NA"\t"NA"\t"0.07 M phosphate buffered D2O"\t"NA"\t"NA"\t"7.4"\t"313.4"\t"kelvin"\t"UO"\t"http://purl.obolibrary.org/obo/UO_0000012"\t"NA"\t"hydrogen molecular entity"\t"CHEBI"\t"http://purl.obolibrary.org/obo/CHEBI_33608"\t"NMR spectroscopy"\t"Bruker 600 MHz spectrometer"\t"NA"\t"NA"\t"5 mm CPTCI"\t"NA"\t"NA"\t"64"\t"1D CPMG with presaturation (cpmgpr1d)"\t"14.1"\t"Tesla"\t"NCIT"\t"NA"\t"NA"\t"NMR assay"\t"SH0031"\t"16.zip"\t"Data transformation"\t"SH0031"\t"NA"\t"Metabolite identification"\t"SH0031"\t"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"\t"H0031"\t"Homo sapiens"\t"NCBITAXON"\t"http://purl.bioontology.org/ontology/NCBITAXON/9606"\t"blood serum"\t"BTO"\t"http://purl.obolibrary.org/obo/BTO_0000133"\t"Sample collection"\t"Human non-alcoholic fatty liver disease"\t"NA"\t"NA"\t"Male Gender"\t"NCIT"\t"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46109"\t"41"\t"kilogram per square meter"\t"UO"\t"http://purl.obolibrary.org/obo/UO_0000086"\t"22"\t"year"\t"UO"\t"http://purl.obolibrary.org/obo/UO_0000036"\t"0"\t"percent"\t"UO"\t"http://purl.obolibrary.org/obo/UO_0000187"\n+"SH0033"\t"SH0033"\t"Extraction"\t"NA"\t"NA"\t"NMR sample"\t"4.25 mm (Bruker BioSpin)"\t"NA"\t"NA"\t"0.07 M phosphate buffered D2O"\t"NA"\t"NA"\t"7.4"\t"313.4"\t"kelvin"\t"UO"\t"http://purl.obolibrary.org/obo/UO_0000012"\t"NA"\t"hydrogen molecular entity"\t"CHEBI"\t"http://purl.obolibrary.org/obo/CHEBI_33608"\t"NMR spectroscopy"\t"Bruker 600 MHz spectrometer"\t"NA"\t"NA"\t"5 mm CPTCI"\t"NA"\t"NA"\t"64"\t"1D CPMG with presaturation (cpmgpr1d)"\t"14.1"\t"Tesla"\t"NCIT"\t"NA"\t"NA"\t"NMR assay"\t"SH0033"\t"17.zip"\t"Data transformation"\t"SH0033"\t"NA"\t"Metabolite identification"\t"SH0033"\t"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"\t"H0033"\t"Homo sapiens"\t"NCBITAXON"\t"http://purl.bioontology.org/ontology/NCBITAXON/9606"\t"blood serum"\t"BTO"\t"http://purl.obolibrary.org/obo/BTO_0000133"\t"Sample collection"\t"Human non-alcoholic fatty liver disease"\t"NA"\t"NA"\t"Female Gender"\t"NCIT"\t"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46110"\t"43"\t"kilogram per square meter"\t"UO"\t"http://purl.obolibrary.org/obo/UO_0000086"\t"44"\t"year"\t"UO"\t"http://purl.obolibrary.org/obo/UO_0000036"\t"40"\t"percent"\t"UO"\t"http://purl.obolibrary.org/obo/UO_0000187"\n+"SH0034"\t"SH0034"\t"Extraction"\t"NA"\t"NA"\t"NMR sample"\t"4.25 mm (Bruker BioSpin)"\t"NA"\t"NA"\t"0.07 M phosphate buffered D2O"\t"NA"\t"NA"\t"7.4"\t"313.4"\t"kelvin"\t"UO"\t"http://purl.obolibrary.org/obo/UO_0000012"\t"NA"\t"hydrogen molecular entity"\t"CHEBI"\t"http://purl.obolibrary.org/obo/CHEBI_33608"\t"NMR spectroscopy"\t"Bruker 600 MHz spectrometer"\t"NA"\t"NA"\t"5 mm CPTCI"\t"NA"\t"NA"\t"64"\t"1D CPMG with presaturation (cpmgpr1d)"\t"14.1"\t"Tesla"\t"NCIT"\t"NA"\t"NA"\t"NMR assay"\t"SH0034"\t"18.zip"\t"Data transformation"\t"SH0034"\t"NA"\t"Metabolite identification"\t"SH0034"\t"m_hna_fld_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv"\t"H0034"\t"Homo sapiens"\t"NCBITAXON"\t"http://purl.bioontology.org/ontology/NCBITAXON/9606"\t"blood serum"\t"BTO"\t"http://purl.obolibrary.org/obo/BTO_0000133"\t"Sample collection"\t"Human non-alcoholic fatty liver disease"\t"NA"\t"NA"\t"Male Gender"\t"NCIT"\t"http://ncicb.nci.nih.gov/xml/owl/EVS/Thesaurus.owl#C46109"\t"42"\t"kilogram per square meter"\t"UO"\t"http://purl.obolibrary.org/obo/UO_0000086"\t"50"\t"year"\t"UO"\t"http://purl.obolibrary.org/obo/UO_0000036"\t"10"\t"percent"\t"UO"\t"http://purl.obolibrary.org/obo/UO_0000187"\n' |
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| 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 |
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| @@ -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" |
| b |
| 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" |
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