ONTOLOGY SOURCE REFERENCE
Term Source Name	"OBI"	"CSEO"	"CHMO"	"NCIT"	"MS"	"BAO"	"CHEBI"
Term Source File	"http://data.bioontology.org/ontologies/OBI"	"http://data.bioontology.org/ontologies/CSEO"	"http://data.bioontology.org/ontologies/CHMO"	"http://data.bioontology.org/ontologies/NCIT"	"http://data.bioontology.org/ontologies/MS"	"http://data.bioontology.org/ontologies/BAO"	"http://data.bioontology.org/ontologies/CHEBI"
Term Source Version	"22"	"2"	"18"	"44"	"129"	"26"	"99"
Term Source Description	"Ontology for Biomedical Investigations"	"Cigarette Smoke Exposure Ontology"	"Chemical Methods Ontology"	"National Cancer Institute Thesaurus"	"Mass Spectrometry Ontology"	"BioAssay Ontology"	"Chemical Entities of Biological Interest Ontology"
INVESTIGATION
Investigation Identifier	"MTBLS398"
Investigation Title	"Investigation"
Investigation Description	""
Investigation Submission Date	"2016-10-31"
Investigation Public Release Date	"2017-11-07"
Comment[Created With Configuration]	""
Comment[Last Opened With Configuration]	""
INVESTIGATION PUBLICATIONS
Investigation PubMed ID	""
Investigation Publication DOI	""
Investigation Publication Author List	""
Investigation Publication Title	""
Investigation Publication Status	""
Investigation Publication Status Term Accession Number	""
Investigation Publication Status Term Source REF	""
INVESTIGATION CONTACTS
Investigation Person Last Name	""
Investigation Person First Name	""
Investigation Person Mid Initials	""
Investigation Person Email	""
Investigation Person Phone	""
Investigation Person Fax	""
Investigation Person Address	""
Investigation Person Affiliation	""
Investigation Person Roles	""
Investigation Person Roles Term Accession Number	""
Investigation Person Roles Term Source REF	""
STUDY
Study Identifier	"MTBLS398"
Study Title	"Lipid Data Analyzer: Discrimination of structurally isomeric pairs of lipid standards (Control experiment 3)."
Study Description	"Lipid Data Analyzer (LDA; http://genome.tugraz.at/lda2) provides automated and reliable annotation of lipid species and their molecular structures in high-throughput data from chromatography-coupled tandem mass spectrometry using embedded rule sets. Using various low- and high-resolution mass spectrometry instruments with several collision energies, the method's platform independence is proved. The software's reliability, flexibility, and ability to identify novel lipid molecular species may now render current state-of-the-art lipid libraries obsolete. </br></br> In lipidomics LC-MS/MS experiments, structural isomers within one MS1 peak frequently occur. In this experiment, structural isomeric pairs from PC, PE, PG, PS and TG are mixed in one sample at various concentrations. The algorithm appropriately assigning the respective structural isomers is demonstrated. </br></br> Control experiment 1 assays for this study can be found in the MetaboLights study MTBLS394.</br> Control experiment 2 assays for this study can be found in the MetaboLights study MTBLS391.</br> Murine liver lipidome experiment assays for this study can be found in the MetaboLights study MTBLS396.</br> LipidBlast benchmarking assays for this study can be found in the MetaboLights study MTBLS397.</br> HCD characterization and regioisomer detection assays for this study can be found in the MetaboLights study MTBLS462.</br> <br/>Linked Studies: <a href='https://www.ebi.ac.uk/metabolights/MTBLS391' target='_blank'><span class='label label-success'>MTBLS391</span></a> <a href='https://www.ebi.ac.uk/metabolights/MTBLS394' target='_blank'><span class='label label-success'>MTBLS394</span></a> <a href='https://www.ebi.ac.uk/metabolights/MTBLS396' target='_blank'><span class='label label-success'>MTBLS396</span></a> <a href='https://www.ebi.ac.uk/metabolights/MTBLS397' target='_blank'><span class='label label-success'>MTBLS397</span></a> <a href='https://www.ebi.ac.uk/metabolights/MTBLS462' target='_blank'><span class='label label-success'>MTBLS462</span></a>"
Study Submission Date	"2016-10-31"
Study Public Release Date	"2017-11-07"
Study File Name	"s_MTBLS398.txt"
STUDY DESIGN DESCRIPTORS
Study Design Type	"untargeted metabolites"	"Lipidomics"	"ultra-performance liquid chromatography-mass spectrometry"	"Software Engineering"	"high-performance liquid chromatography-mass spectrometry"	"tandem mass spectrometry"
Study Design Type Term Accession Number	""	"http://scai.fraunhofer.de/CSEO#lipidomics"	"http://purl.obolibrary.org/obo/CHMO_0000715"	"http://purl.obolibrary.org/obo/NCIT_C17147"	"http://purl.obolibrary.org/obo/CHMO_0000796"	"http://purl.obolibrary.org/obo/CHMO_0000575"
Study Design Type Term Source REF	""	"CSEO"	"CHMO"	"NCIT"	"CHMO"	"CHMO"
STUDY PUBLICATIONS
Study PubMed ID	"29058722"
Study Publication DOI	"10.1038/nmeth.4470"
Study Publication Author List	"Hartler J, Triebl A, Ziegl A, Trötzmüller M, Rechberger GN, Zeleznik OA, Zierler KA, Torta F, Cazenave-Gassiot A, Wenk MR, Fauland A, Wheelock CE, Armando AM, Quehenberger O, Zhang Q, Wakelam MJO, Haemmerle G, Spener F, Köfeler HC, Thallinger GG."
Study Publication Title	"Deciphering lipid structures based on platform-independent decision rules."
Study Publication Status	"Published"
Study Publication Status Term Accession Number	""
Study Publication Status Term Source REF	""
STUDY FACTORS
Study Factor Name	""
Study Factor Type	""
Study Factor Type Term Accession Number	""
Study Factor Type Term Source REF	""
STUDY ASSAYS
Study Assay File Name	"a_MTBLS398_exp3_OrbCID_P1-1_mass_spectrometry.txt"	"a_MTBLS398_exp3_OrbCID_P1-5_mass_spectrometry.txt"	"a_MTBLS398_exp3_OrbCID_P1-20_mass_spectrometry.txt"	"a_MTBLS398_exp3_OrbCID_P5-1_mass_spectrometry.txt"	"a_MTBLS398_exp3_OrbCID_P20-1_mass_spectrometry.txt"	"a_MTBLS398_exp3_OrbCID_N1-1_mass_spectrometry.txt"	"a_MTBLS398_exp3_OrbCID_N1-5_mass_spectrometry.txt"	"a_MTBLS398_exp3_OrbCID_N5-1_mass_spectrometry.txt"	"a_MTBLS398_exp3_OrbCID_N1-20_mass_spectrometry.txt"	"a_MTBLS398_exp3_OrbCID_N20-1_mass_spectrometry.txt"	"a_MTBLS398_exp3_OrbHCD_N1-1_mass_spectrometry.txt"	"a_MTBLS398_exp3_OrbHCD_N1-5_mass_spectrometry.txt"	"a_MTBLS398_exp3_OrbHCD_N5-1_mass_spectrometry.txt"	"a_MTBLS398_exp3_OrbHCD_N1-20_mass_spectrometry.txt"	"a_MTBLS398_exp3_OrbHCD_N20-1_mass_spectrometry.txt"	"a_MTBLS398_exp3_OrbHCD_P1-1_mass_spectrometry.txt"	"a_MTBLS398_exp3_OrbHCD_P1-5_mass_spectrometry.txt"	"a_MTBLS398_exp3_OrbHCD_P5-1_mass_spectrometry.txt"	"a_MTBLS398_exp3_OrbHCD_P1-20_mass_spectrometry.txt"	"a_MTBLS398_exp3_OrbHCD_P20-1_mass_spectrometry.txt"	"a_MTBLS398_exp3_SYNAPT_N1-1_mass_spectrometry.txt"	"a_MTBLS398_exp3_SYNAPT_N1-5_mass_spectrometry.txt"	"a_MTBLS398_exp3_SYNAPT_N5-1_mass_spectrometry.txt"	"a_MTBLS398_exp3_SYNAPT_N1-20_mass_spectrometry.txt"	"a_MTBLS398_exp3_SYNAPT_N20-1_mass_spectrometry.txt"	"a_MTBLS398_exp3_SYNAPT_P1-1_mass_spectrometry.txt"	"a_MTBLS398_exp3_SYNAPT_P1-5_mass_spectrometry.txt"	"a_MTBLS398_exp3_SYNAPT_P5-1_mass_spectrometry.txt"	"a_MTBLS398_exp3_SYNAPT_P1-20_mass_spectrometry.txt"	"a_MTBLS398_exp3_SYNAPT_P20-1_mass_spectrometry.txt"	"a_MTBLS398_exp3_QTRAP4000_N1-1_mass_spectrometry.txt"	"a_MTBLS398_exp3_QTRAP4000_N1-5_mass_spectrometry.txt"	"a_MTBLS398_exp3_QTRAP4000_N5-1_mass_spectrometry.txt"	"a_MTBLS398_exp3_QTRAP4000_N1-20_mass_spectrometry.txt"	"a_MTBLS398_exp3_QTRAP4000_N20-1_mass_spectrometry.txt"	"a_MTBLS398_exp3_QTRAP4000_P1-1_mass_spectrometry.txt"	"a_MTBLS398_exp3_QTRAP4000_P1-5_mass_spectrometry.txt"	"a_MTBLS398_exp3_QTRAP4000_P5-1_mass_spectrometry.txt"	"a_MTBLS398_exp3_QTRAP4000_P1-20_mass_spectrometry.txt"	"a_MTBLS398_exp3_QTRAP4000_P20-1_mass_spectrometry.txt"
Study Assay Measurement Type	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"	"metabolite profiling"
Study Assay Measurement Type Term Accession Number	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"	"http://purl.obolibrary.org/obo/OBI_0000366"
Study Assay Measurement Type Term Source REF	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"
Study Assay Technology Type	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"	"mass spectrometry"
Study Assay Technology Type Term Accession Number	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"	"http://purl.obolibrary.org/obo/OBI_0000470"
Study Assay Technology Type Term Source REF	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"	"OBI"
Study Assay Technology Platform	"Orbitrap velos CID positive 1to1 (Thermo Scientific)"	"Orbitrap velos CID positive 1to5 (Thermo Scientific)"	"Orbitrap velos CID positive 1to20 (Thermo Scientific)"	"Orbitrap velos CID positive 5to1 (Thermo Scientific)"	"Orbitrap velos CID positive 20to1 (Thermo Scientific)"	"Orbitrap velos CID negative 1to1 (Thermo Scientific)"	"Orbitrap velos CID negative 1to5 (Thermo Scientific)"	"Orbitrap velos CID negative 5to1 (Thermo Scientific)"	"Orbitrap velos CID negative 1to20 (Thermo Scientific)"	"Orbitrap velos CID negative 20to1 (Thermo Scientific)"	"Orbitrap velos HCD negative 1to1 (Thermo Scientific)"	"Orbitrap velos HCD negative 1to5 (Thermo Scientific)"	"Orbitrap velos HCD negative 5to1 (Thermo Scientific)"	"Orbitrap velos HCD negative 1to20 (Thermo Scientific)"	"Orbitrap velos HCD negative 20to1 (Thermo Scientific)"	"Orbitrap velos HCD positive 1to1 (Thermo Scientific)"	"Orbitrap velos HCD positive 1to5 (Thermo Scientific)"	"Orbitrap velos HCD positive 5to1 (Thermo Scientific)"	"Orbitrap velos HCD positive 1to20 (Thermo Scientific)"	"Orbitrap velos HCD positive 20to1 (Thermo Scientific)"	"SYNAPT G1 HDMS negative 1to1 (Waters)"	"SYNAPT G1 HDMS negative 1to5 (Waters)"	"SYNAPT G1 HDMS negative 5to1 (Waters)"	"SYNAPT G1 HDMS negative 1to20 (Waters)"	"SYNAPT G1 HDMS negative 20to1 (Waters)"	"SYNAPT G1 HDMS positive 1to1 (Waters)"	"SYNAPT G1 HDMS positive 1to5 (Waters)"	"SYNAPT G1 HDMS positive 5to1 (Waters)"	"SYNAPT G1 HDMS positive 1to20 (Waters)"	"SYNAPT G1 HDMS positive 20to1 (Waters)"	"QTRAP 4000 negative 1to1 (AB Sciex)"	"QTRAP 4000 negative 1to5 (AB Sciex)"	"QTRAP 4000 negative 5to1 (AB Sciex)"	"QTRAP 4000 negative 1to20 (AB Sciex)"	"QTRAP 4000 negative 20to1 (AB Sciex)"	"QTRAP 4000 positive 1to1 (AB Sciex)"	"QTRAP 4000 positive 1to5 (AB Sciex)"	"QTRAP 4000 positive 5to1 (AB Sciex)"	"QTRAP 4000 positive 1to20 (AB Sciex)"	"QTRAP 4000 positive 20to1 (AB Sciex)"
STUDY PROTOCOLS
Study Protocol Name	"Sample collection"	"Extraction"	"Chromatography"	"Mass spectrometry"	"Data transformation"	"Metabolite identification"
Study Protocol Type	"Sample collection"	"Extraction"	"Chromatography"	"Mass spectrometry"	"Data transformation"	"Metabolite identification"
Study Protocol Type Term Accession Number	""	""	""	""	""	""
Study Protocol Type Term Source REF	""	""	""	""	""	""
Study Protocol Description	"All solvents used were at least HPLC (high performance liquid chromatography) grade and purchased either from Sigma-Aldrich (St. Louis, MO, USA) or from Merck (Darmstadt, Germany). Deionized water was obtained from an in-house MilliQ Gradient A10 system (Millipore, Billerica, MA, USA). </p> Lipid standards were purchased from Avanti Polar Lipids (Alabaster, AL, USA) and Larodan Fine Chemicals AB (Malmö, Sweden). </p> List of standards:</br> </p> Standard Mix 3_1 (concentration ratio of lipid pairs 1:1):</br> Pair1: PS 18:0/18:2, PS 18:1/18:1;</br> Pair2: PC 14:0/18:0, PC 16:0/16:0;</br> Pair3: PC 16:0/18:0, PC 17:0/17:0;</br> Pair4: PC 18:0/18:2, PC 18:1/18:1;</br> Pair5: PE 18:0/18:2, PE 18:1/18:1;</br> Pair6: PE 16:0/20:4, PE 18:2/18:2;</br> Pair7: PG 18:1/18:1, PG 18:0/18:2;</br> Pair8: TG 16:0/18:0/16:0, TG 19:0/12:0/19:0.</br> </p> Standard Mix 3_2 (concentration ratio of lipid pairs 1:5):</br> Pair1: PS 18:0/18:2, PS 18:1/18:1;</br> Pair2: PC 14:0/18:0, PC 16:0/16:0;</br> Pair3: PC 16:0/18:0, PC 17:0/17:0;</br> Pair4: PC 18:0/18:2, PC 18:1/18:1;</br> Pair5: PE 18:0/18:2, PE 18:1/18:1;</br> Pair6: PE 16:0/20:4, PE 18:2/18:2;</br> Pair7: PG 18:1/18:1, PG 18:0/18:2;</br> Pair8: TG 16:0/18:0/16:0, TG 19:0/12:0/19:0.</br> </p> Standard Mix 3_3 (concentration ratio of lipid pairs 5:1):</br> Pair1: PS 18:0/18:2, PS 18:1/18:1;</br> Pair2: PC 14:0/18:0, PC 16:0/16:0;</br> Pair3: PC 16:0/18:0, PC 17:0/17:0;</br> Pair4: PC 18:0/18:2, PC 18:1/18:1;</br> Pair5: PE 18:0/18:2, PE 18:1/18:1;</br> Pair6: PE 16:0/20:4, PE 18:2/18:2;</br> Pair7: PG 18:1/18:1, PG 18:0/18:2;</br> Pair8: TG 16:0/18:0/16:0, TG 19:0/12:0/19:0.</br> </p> Standard Mix 3_4 (concentration ratio of lipid pairs 1:20):</br> Pair1: PS 18:0/18:2, PS 18:1/18:1;</br> Pair2: PC 14:0/18:0, PC 16:0/16:0;</br> Pair3: PC 16:0/18:0, PC 17:0/17:0;</br> Pair4: PC 18:0/18:2, PC 18:1/18:1;</br> Pair5: PE 18:0/18:2, PE 18:1/18:1;</br> Pair6: PE 16:0/20:4, PE 18:2/18:2;</br> Pair7: PG 18:1/18:1, PG 18:0/18:2;</br> Pair8: TG 16:0/18:0/16:0, TG 19:0/12:0/19:0.</br> </p> Standard Mix 3_5 (concentration ratio of lipid pairs 20:1):</br> Pair1: PS 18:0/18:2, PS 18:1/18:1;</br> Pair2: PC 14:0/18:0, PC 16:0/16:0;</br> Pair3: PC 16:0/18:0, PC 17:0/17:0;</br> Pair4: PC 18:0/18:2, PC 18:1/18:1;</br> Pair5: PE 18:0/18:2, PE 18:1/18:1;</br> Pair6: PE 16:0/20:4, PE 18:2/18:2;</br> Pair7: PG 18:1/18:1, PG 18:0/18:2;</br> Pair8: TG 16:0/18:0/16:0, TG 19:0/12:0/19:0.</br>"	"For each lipid species, 1 mol/l stock solutions were prepared, gravimetrically or by dilution, in chloroform/methanol 1:1 (v/v). Working solutions at 5 µmol/l were stored at -20 °C. Prior to analysis, aliquots were thawed to room temperature and storage solvent was replaced by injection solvent."	"Orbitrap Velos Pro CID and HCD:</br> Chromatographic separation of lipids was performed on a Waters BEH C8 column (100 x 1 mm, 1.7 µm) (Waters, Milford, MA, USA), thermostated to 50 °C in a Dionex Ultimate XRS UHPLC (ultra-high performance liquid chromatography) system. Mobile phase A for chromatographic separation was deionized water containing 10 mmol/l ammonium formate and 0.1 vol% of formic acid. Mobile phase B was acetonitrile/2-propanol 5:2 (v/v) with the same additives. Gradient elution started at 50% mobile phase B, rising to 100% B over 40 min, 100% B was held for 10 min and the column was re-equilibrated with 50% B for 8 min before the next injection. Flow rate was 150 µl/min and injection volume was 2 µl. </p> SYNAPT G1 HDMS QTOF:</br> Chromatographic separation was performed using a BEH C18 column (2.1 x 150 mm, 1.7 µm) thermostated to 50 °C in an AQUITY UPLC system (Waters, Manchester, UK). Mobile phases A and B were water/methanol 1:1 (v/v), and 2-propanol, respectively, both containing 8 µmol/l phosphoric acid, 10 mmol/l ammonium acetate and 0.1 vol% formic acid. Flow rate was 150 µl/min; the linear gradient starting at 45% B reached 100% B within 32 min, followed by 10 min at this level, and re-equilibration for 8 min. </p> QTRAP 4000:</br> Chromatographic separation was performed on an Agilent HPLC 1100 system (Agilent Technologies, Waldbronn, Germany). A Kinetex C8 column (100 x 2.1 mm, 1.7 µm) (Phenomenex, Torrance, CA, USA) was used. Mobile phases were identical as used for Orbitrap Velos Pro. Gradient elution started at 50% mobile phase B, rising to 100% B over 30 min, 100% B was held for 15 min and the column was re-equilibrated with 50% B for 13 min. Flow rate was 250 µl/min and 2 µl of the sample were injected."	"Orbitrap Velos Pro CID and HCD:</br> The Orbitrap Velos Pro hybrid mass spectrometer (Thermo Fisher Scientific, Waltham, MA, USA) was operated in Data Dependent Acquisition (DDA) mode using a HESI II (heated electrospray ionization) ion source. Prior to experiments, lens settings and source parameters were optimized to the signal of PE 34:1 (using protonated/deprotonated molecular ion in positive/negative ion mode, respectively) infused into the column effluent of 80% mobile phase B with a mixing tee. Ion source parameters for positive polarity were as follows: Source Voltage 4.5 kV; source temperature 375 °C; sheath gas 25 arbitrary units (AU); aux gas 9 AU; sweep gas 0 AU; capillary temperature 300 °C. Ion source parameters for negative ion mode were: Source voltage 3.8 kV; source temperature 325 °C; sheath gas 30 AU; aux gas 10 AU; sweep gas 0 AU; capillary temperature 300 °C. Full scan spectra from m/z 400 to 1,000 for positive ion mode and from m/z 400 to 1,000 in negative ion mode were acquired at a target resolution of 100,000 (FWHM at m/z 400). From each full scan spectrum, ions were selected for sequential fragmentation either in the linear ion trap (collision-induced dissociation (CID) experiments) or in the C-trap (higher-energy collision dissociation (HCD) experiments) and detected in the ion trap or the Orbitrap analyzer, respectively. For CID experiments, the 10 most abundant ions of the full scan spectrum were fragmented using He as collision gas (isolation width 1.5 m/z; activation Q 0.2; activation time 10 ms). Normalized collision energy was 50 in both positive and negative ion mode. For HCD experiments, fragment spectra of the 4 most abundant ions were collected in the Orbitrap mass analyzer at a target resolution of 7,500 (FWHM at m/z 400, isolation width 1.5 m/z; activation time 0.1 ms). Exclusion time (duration after fragmentation for excluding ions with similar m/z) was set to 10 s. Normalized collision energy settings were 25 and 50 for positive and negative ion mode, respectively. </p> SYNAPT G1 HDMS QTOF:</br> The SYNAPT G1 HDMS QTOF mass spectrometer (Waters, Manchester, UK) equipped with an ESI (electrospray ionization) source was used for detection. Source parameters were as follows: Capillary temperature 100 °C; desolvation temperature 400 °C; nebulizer gas nitrogen. Capillary voltage was 2.6 kV in positive and 2.1 kV in negative ionization mode. Lock spray was achieved by an external pump (L 6200, Hitachi) at a flow rate of 200 µl/min with a 1:13 split. Leucine-enkephalin ([M-H]+: m/z 556.2771 and [M-H]-: m/z 554.2615) was used as lock mass and measured every 20 s with a scan time of 0.7 s independent of the other scan modes, allowing for continuous mass correction. This error was always below 5 ppm. For MS experiments, the Survey Scan Mode was used with the following settings: MS mass range V mode; extended dynamic range 200 to 1,000 m/z and 100 to 1,500 m/z for positive and negative ion mode, respectively; scan time 0.5 s; MS/MS mass range 50 to 1,500 m/z; MS/MS threshold 20 counts/s, up to 8 ions selected for MS/MS; MS/MS scan time, 0.5 s. An inclusion list containing m/z values of the ions of interest was used for MS/MS experiments. Collision energy was 30 V in positive and negative ion mode. </p> QTRAP 4000:</br> The QTRAP 4000 (AB Sciex, Concord, Canada) was controlled by Analyst v. 1.6.1 software and operated in Information Dependent Acquisition (IDA) mode, using an enhanced MS (EMS) scan from m/z 400 to 1,050 and 400 to 1,000 in positive and negative ion mode, respectively, at 1,000 Da/s as a survey scan. Prior to analysis, source parameters were optimized using flow injection analysis into an isocratic flow of 80% mobile phase B. Analytes were PC 36:1 (m/z 788.6-184) for positive ion mode and PE 36:2 (m/z 742-279) for negative ion mode. The optimized source parameters of the Turbo V ion source for positive ion mode were as follows: Curtain gas 15 AU; collision gas high; ionspray voltage 5,000 V; temperature 450 °C; gas 1 50 AU; gas 2 50 AU; declustering potential 60 V; collision energy spread 0; collision energy 45 V. Source parameters for negative ion mode were: Curtain gas 10 AU; collision gas high; ionspray voltage 4,500 V; temperature 600 °C; gas 1 20 AU; gas 2 50 AU; declustering potential 95 V; collision energy spread 0; collision energy 45 V. From each survey scan, the four most abundant ions exceeding 1,000 counts were chosen for enhanced product ion (EPI) scans at 4,000 Da/s. Previously detected target ions were excluded for 10 s."	"Data was transformed by msconvert to mzXML, and by LDA in chrom format."	"MS1 peaks were identified as described in an earlier paper[1] and MS/MS spectra were interpreted by decision rule sets as described in the referenced paper of this study. </p> For the metabolites assignment, a pipe aka vertical bar character was used to discriminate between the individual MS runs, while a comma character was used to account for several identifications (e.g. several retention times) and ambiguous identifications (e.g. DG 20:0/18:0/-,20:0/-/18:0 corresponds to a diacylglyceride where 20:0 is identified to be on the sn-1 position, while 18:0 might be at sn-2 or sn-3). </p> Ref:</br> [1] Hartler J, Trötzmüller M, Chitraju C, Spener F, Köfeler HC, Thallinger GG. Lipid Data Analyzer: unattended identification and quantitation of lipids in LC-MS data. Bioinformatics. 2011 Feb 15;27(4):572-7. doi:10.1093/bioinformatics/btq699. PMID:21169379</br>"
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Study Protocol Parameters Name	""	"Post Extraction;Derivatization"	"Chromatography Instrument;Column type;Column model"	"Scan polarity;Scan m/z range;Instrument;Mass analyzer;Ion source"	""	""
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STUDY CONTACTS
Study Person Last Name	"Hartler"	"Köfeler"	"Thallinger"
Study Person First Name	"Jürgen"	"Harald"	"Gerhard"
Study Person Mid Initials	""	"C"	"G"
Study Person Email	"juergen.hartler@tugraz.at"	"harald.koefeler@klinikum-graz.at"	"gerhard.thallinger@tugraz.at"
Study Person Phone	"+43-316-873-5322"	"+43-316-385-73005"	"+43-316-873-5343"
Study Person Fax	"+43-316-873-105322"	"+43-316-385-73009"	"+43-316-873-105343"
Study Person Address	"Petersgasse 14/V 8010 Graz, Austria"	"Stiftingtalstrasse 24 8010 Graz, Austria"	"Petersgasse 14/V 8010 Graz, Austria"
Study Person Affiliation	"Institute of Molecular Biotechnology, Graz University of Technology"	"Center for Medical Research, Medical University of Graz"	"Institute of Molecular Biotechnology, Graz University of Technology"
Study Person Roles	"author"	"author"	"author"
Study Person Roles Term Accession Number	""	""	""
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