MTBLS824: MaHPIC Experiment 06: Quantitative Metabolomics from Macaca mulatta infected with Plasmodium knowlesi sporozoites to produce and integrate clinical, hematological, parasitological, omics, telemetric and histopathological measures of acute primary infection

Abstract

Telemetry devices (DSI, model L11) with blood pressure sensors and electrocardiogram (ECG) leads were surgically implanted in four malaria-naive male rhesus macaques (Macaca mulatta), approximately five years of age. After a resting period of two weeks, physiological data that include activity, temperature, ECG, and blood pressure were continuously collected. Two weeks after activation of the telemetry implant, the macaques were inoculated intravenously with cryopreserved P. knowlesi Malayan strain salivary gland sporozoites, obtained from Anopheles dirus infected with parasites from the Pk1A+ clone and previously tested in E30 for their infectivity of macaques. The sporozoite stocks used were produced, isolated and cryopreserved at the Centers for Disease Control and Prevention, and then stored at Yerkes. After inoculation, the macaques were profiled longitudinally for clinical, hematological, parasitological, immunological, functional genomic, proteomic, and metabolomic measurements. The experiment was designed with pathology studies and thus terminal necropsies, which were scheduled at the log phase of the infections or at the peak of parasitemias. Capillary blood samples were collected daily for the measurement of complete blood counts, reticulocytes, and parasitemias. Capillary blood samples were collected every other day to obtain plasma for metabolomics analyses. Venous blood and bone marrow samples were collected at five timepoints for functional genomic, targeted proteomic, targeted metabolomics, and immunological analyses. Physiological data noted above were continuously captured via the implanted telemetry devices.
Within the MaHPIC, this project is known as 'Experiment 06'. This dataset was produced by Dr. Regina Cordy and Manoj Khadka at Emory University. To access other publicly available results from E06 and other MaHPIC Experiments, including clinical results (specifics on drugs administered, diet, and veterinary interventions), and other omics, visit plasmodb.org/plasmo/mahpic.jsp. This page will be updated as datasets are released to the public. The experimental design and protocols for this study were approved by the Emory University Institutional Animal Care and Use Committee (IACUC) and the MRMC Office of Research Protection Animal Care and Use Review Office (ACURO).

Linked Studies: Malaria Host-Pathogen Interaction Center (MaHPIC)

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 Authors: The MaHPIC Consortium, Mary Galinski, Jessica Kissinger, Regina Joice Cordy, Jeremy DeBarry, Juan Gutierrez, Ebru Karpuzoglu, Manoj Khadka, Monica Cabrera-Mora, Mustafa Nural, Eric Ortland, Rabindra Tirouvanziam

  Release date: 14-Jan-2019

 Status: Public

Organism(s)

NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi

BAO:reference compound

Homo sapiens

blank

  Study Design

NCIT:Malaria

Biocrates Absolute IDQp180 kit

CHMO:ultra-performance liquid chromatography-mass spectrometry

MS:flow injection analysis

targeted metabolites

  Experimental Factors

Timepoint

Well Position

Protocol Description
Sample collection

Plasma samples from whole blood and bone marrow aspirate collected and aliquoted at the Yerkes Malaria Team and shipped to the Metabolomics Core at Emory campus after the end of the experimental phase. The sample collection occured during the experimental daily follow up, at assigned time points, and immediately prior to necropsy.


Collection of Plasma Samples from Capillary and Venous Whole Blood
1a. The capillary whole blood sample is collected via preparing the ear area by cleaning with sterile alcohol pads, grasping the ear lobule then making a puncture by using the proper lancet, and collecting the blood drops using the capillary extension of the EDTA tube while avoiding excessive pressure and mixing gently during the collection process to avoid clot formation.
1b. The venous whole blood sample is collected intravenously after the NHP is anesthetized using ketamine by a technician.
2. After capillary or venous EDTA samples had been processed for CBC and smears, transfer remaining volume to a mircrotainer tube.
3. Centrifuge sample at 2800 rpm, 10 mins, room temperature
4. Aliquot the plasma into an eppendorf tube with LIMS barcoded label.
5. Transfer aliquot to a -80 °C freezer.
6. Store sample until the end of the experimental for transferring on dry ice to the metabolomics core.

Collection of Plasma Samples from Bone Marrow Aspirate
1. Collect sample(s) from Iliac crest on an EDTA tube after the NHP is anesthetized using ketamine by a technician.
2. Gently mix sample(s). Keep sample(s) at room temperature.
3. Centrifuge at room temperature for 10 minutes at 3000 rpm.
4. Transfer plasma to a new eppendorf tube, the centrifuge the aliquot for 10 minutes at 5000 rpm. Note: Plasma separation after collection should not exceed 2 hours.
5. Transfer the desire amount of plasma to a pre-cooled collection vial.
6. Transfer aliquots to -80 °C freezer.
7. Store sample until the end of the experimental for transferring on dry ice to the metabolomics core.
Extraction For targeted analysis the abundance of 188 selected metabolites was measured using the Biocrates Absolute IDQp180 kit.

Briefly, 10 µl of sample were loaded onto a 96-well kit plate following randomization, and a derivitization reagent and organic solvent added. Supernatants were transferred to a new 96-well plate, mixed with methanol, incubated, and then analyzed using an autosampler maintained at 4 °C.

Kit components were prepared according to Biocrates Absolute IDQp180 kit manufacturer's instructions.
Samples were vortexed after thawing and centrifuged at 4 °C for 5 mins at 2750 X g (as the QCs) before loading on the kit plate.

Sample extraction was performed according to manufacturer instructions.
1. Remove the plastic lid of the AbsoluteIDQ kit plate. Add 10 µl of the ISTD to all wells of the plate with exception of the blank well position A1.
2. Use a single channel pipette to accurately pipette 10 µl of the sample (PBS for zero samples, Biocrates calibration standards, QCs, and your samples) onto the center of the spot. Gently touch the filter inserts with the pipette tip while pipetting the samples.
3. Dry samples for 30 min at room temperature under nitrogen using a nitrogen evaporator. (Note: Make sure the evaporator needles are at least 5 mm above the filter inserts. Adjust the pressure at the nitrogen pressure to about 3-4 bars and check that there is a nitrogen flow at the end of the evaporator needles.)
4. Prepare the pre-mix and derivatization solution.
5. Use the derivatization solution immediately and pipette 50 µl to each well.
6. Cover the plate with the plastic lid. Let the reaction take place for 20 mins at room temperature. (Note: Ineffective removal of excess of PITC and pyridine may result in poor mass spectrometry results.)
7. Remove the plastic lid. Dry the plate in the nitrogen evaporator for 60 mins.
8. Add 300 µl of extraction solvent to each well.
9. Cover the plate with the plastic lid again. Shake the plate at maximum of 450 rpm at room temperature for 30 mins.
10. Centrifuge the kit plate for 2 mins at 500 X g (make sure the centrifuge is balanced). Visually check that the fill level is the same in all wells of the capture plate. If not, repeat and apply higher g or higher pressure, respectively.
11. Carefully remove the tape from the sides of the kit plate. Separate the lower capture plate (containing the samples extracts, labeled 'Use for FIA') from the upper filter plate. Make sure nothing spills or splashes over during this process.
12. Remove 50 µl from each well of the capture plate (labeled 'Use of FIA') and transfer it to the empty 96 deep well plate labeled 'Use for LC'. Remove 10 µl from each well of the capture plate (labeled 'Use for FIA') and transfer it to the empty deep well plate labeled 'Use for FIA dilution- if required'.
13. Use the plate labeled 'Use for LC' to dilute extracts for LC. Add 450 µl of 40% methanol (in HPLC grade water) to each well and seal the plate with a silicone mat. Make sure that the silicone mat is seated correctly on the plate. Firmly press the mat’s naps into the wells. Shake for 2 mins at 600 rpm. Shake for 2 mins at 600 rpm.
14. Use capture plate labeled 'Use for FIA dilution-If required'. Add 490 µl of FIA mobile phase to each well and seal the plate with a silicone mat. Make sure that the silicone mat is seated correctly on the plate. Firmly press the mat’s naps into the wells. Shake for 2 mins at 600 rpm.
15. Both plates, labeled 'Use for LC' and 'Use for FIA dilution-If required', are ready for LC-MS/MS and FIA-MS/MS analytics, respectively. Place the sealed plates into the autosampler at 10 °C or store 4 °C.

Chromatography Samples were analyzed using a SCIEX Exion LC and QTRAP 5500 mass spectrometer.

Each sample was analyzed in two ways:
1) Metabolites were measured via LC-MS (positive ionization mode, sample injected using a separation column)
2) Lipids were measured FIA (positive and negative ionization mode, sample injected without a separation column) generating two sets of results for each sample.
LC-MS results were produced using only positive mode and produced one raw wiff file per samples. FIA results were produced using both positive and negative modes and produced two raw wiff files per sample.

LC-MS method and parameters
Mobile phase: water with 0.2% formic acid (Solvent A), acetonitrile with 0.2% formic acid (Solvent B)
Gradient Flow System:
Step - Total time (Minues) - Flow rate (mL/min) - A% - B%
0 0 0.5 100 0
1 0.5 0.5 100 0
2 5.5 0.5 5 95
3 6.5 0.5 5 95
4 7.0 0.5 100 0
5 9.5 0.5 200 0

Flow injection analysis (FIA) method and parameters
Mobile phase: Biocrates Solvent I diluted with 290 ml of methanol
Settings: Equilibration and start with 0.030 ml/min
Gradient flow system:
Step - Total time (minutes) - Flow rate (ml/min) - A(%) - B(%)
0 0.0 0.030 0 100
1 1.6 0.030 0 100
2 2.4 0.200 0 100
3 2.8 0.200 0 100
4 3.0 0.030 0 100

Mass spectrometry ABSCIEX QTRAP5500 Mass Spectomter
Mass spectrometry settings
Instrument - Parameter - Method (LC or FIA)
Autosampler - Injection volume - 10 µl (LC) - 20 µl (FIA)
Column oven - Temp - 50 (LC) - Off (FIA)
Mass Spectrometer - CAD - Medium/6 (LC) - Medium/6 (FIA)
Mass Spectrometer - CUR - 20 (LC) - 20 (FIA)
Mass Spectrometer - Gas 1 - 40 (LC) - 40 (FIA)
Mass Spectrometer - Gas 2 - 50 (LC) - 50 (FIA)
Mass Spectrometer - ISTD - 5500 (LC) - Pos 5500/Neg -4000 (FIA)
Mass Spectrometer - TEM - 500 (LC) - 200 (FIA)
Mass Spectrometer - x-axis - 5 (LC) - 5 (FIA)
Mass Spectrometer - y-axis - 5 (LC) - 5 (FIA)

Data transformation Before the samples are extracted and run in the LC-MS, the kit plate was registered and Biocrates 10-digit barcode generated for each sample and kit plate using the Biocrates METIDQ software. During kit registration and barcode generation, sample metadata was also entered into METIDQ including the MaHPIC barcode, MaHPIC experiment #, TP, sample volume, etc. The samples were then randomized and batch file was generated. The acquisition method files (KIT2_LC_5504.dam, KIT3_FIA_neg.dam, KIT3_FIA_pos.dam) and the result method file were made available by Biocrates during first installation of the kit. Those files were used for subsequent data acquisition and analysis. The raw data (.wiff) files are used for calculation of analyte concentration and manual check of peak integration in Analyst 1.6.3. The result is obtained was further validated for calibration standards and quality control samples in METIDQ and the final result was exported as .csv file.

Metabolite identification Data were extracted using the Biocrates MetIDQ software based on co-elution with reference standards, and a set of calibration standards for quantification.

Source Name Organism Organism part Protocol REF Sample Name Timepoint
3107046 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi blood plasma Sample collection 3107046 TimePoint 1
3107112 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi bone marrow Sample collection 3107112 TimePoint 1
3107143 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi blood plasma Sample collection 3107143 TimePoint 1
3107209 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi bone marrow Sample collection 3107209 TimePoint 1
3107240 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi blood plasma Sample collection 3107240 TimePoint 1
3107306 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi bone marrow Sample collection 3107306 TimePoint 1
3107337 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi blood plasma Sample collection 3107337 TimePoint 1
3107403 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi bone marrow Sample collection 3107403 TimePoint 1
3118323 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi blood plasma Sample collection 3118323 TimePoint 2
3118398 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi bone marrow Sample collection 3118398 TimePoint 2
3118429 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi blood plasma Sample collection 3118429 TimePoint 2
3118504 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi bone marrow Sample collection 3118504 TimePoint 2
3118535 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi blood plasma Sample collection 3118535 TimePoint 2
3118610 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi bone marrow Sample collection 3118610 TimePoint 2
3118641 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi blood plasma Sample collection 3118641 TimePoint 2
3118716 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi bone marrow Sample collection 3118716 TimePoint 2
3139068 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi blood plasma Sample collection 3139068 TimePoint 3
3139143 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi bone marrow Sample collection 3139143 TimePoint 3
3139174 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi blood plasma Sample collection 3139174 TimePoint 3
3139249 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi bone marrow Sample collection 3139249 TimePoint 3
3139280 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi blood plasma Sample collection 3139280 TimePoint 3
3139355 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi bone marrow Sample collection 3139355 TimePoint 3
3139386 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi blood plasma Sample collection 3139386 TimePoint 3
3139461 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi bone marrow Sample collection 3139461 TimePoint 3
3148533 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi blood plasma Sample collection 3148533 TimePoint 4
3148608 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi bone marrow Sample collection 3148608 TimePoint 4
3148639 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi blood plasma Sample collection 3148639 TimePoint 4
3148714 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi bone marrow Sample collection 3148714 TimePoint 4
3148745 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi blood plasma Sample collection 3148745 TimePoint 4
3148820 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi bone marrow Sample collection 3148820 TimePoint 4
3148851 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi blood plasma Sample collection 3148851 TimePoint 4
3148926 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi bone marrow Sample collection 3148926 TimePoint 4
3150391 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi blood plasma Sample collection 3150391 Necropsy
3150460 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi bone marrow Sample collection 3150460 Necropsy
3150717 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi blood plasma Sample collection 3150717 Necropsy
3150786 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi bone marrow Sample collection 3150786 Necropsy
3151035 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi blood plasma Sample collection 3151035 Necropsy
3151112 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi bone marrow Sample collection 3151112 Necropsy
3151361 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi blood plasma Sample collection 3151361 Necropsy
3151438 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi bone marrow Sample collection 3151438 Necropsy
3151921 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi blood plasma Sample collection 3151921 TimePoint 5
3151996 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi bone marrow Sample collection 3151996 TimePoint 5
3152027 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi blood plasma Sample collection 3152027 TimePoint 5
3152102 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi bone marrow Sample collection 3152102 TimePoint 5
Blank blank solvent Sample collection Blank N/A
p180 Cal1 BAO:reference compound mixture Sample collection p180 Cal1 N/A
p180 Cal2 BAO:reference compound mixture Sample collection p180 Cal2 N/A
p180 Cal3 BAO:reference compound mixture Sample collection p180 Cal3 N/A
p180 Cal4 BAO:reference compound mixture Sample collection p180 Cal4 N/A
p180 Cal5 BAO:reference compound mixture Sample collection p180 Cal5 N/A
p180 Cal6 BAO:reference compound mixture Sample collection p180 Cal6 N/A
p180 Cal7 BAO:reference compound mixture Sample collection p180 Cal7 N/A
p180_QC1 Homo sapiens blood plasma Sample collection p180_QC1 N/A
p180_QC2 Homo sapiens blood plasma Sample collection p180_QC2 N/A
p180_QC3 Homo sapiens blood plasma Sample collection p180_QC3 N/A
PBS BAO:reference compound phosphate buffered saline Sample collection PBS N/A

Assay  1

Assay file name: a_e06_qm_fia_neg.txt
Technology: mass spectrometry
Platform: Flow Injection Analysis MS - Alternating (FIA-MS (Alternating))

Instrumentation

Sample Name Well Position Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Blank 1 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank KIT3-0-5504_1020806801_01_1_1_1_01_10000001.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
Blank 1 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank KIT3-0-5504_1020806801_01_1_1_2_01_10000001.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
Blank 1 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank KIT3-0-5504_1020806801_01_1_1_3_01_10000001.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3107240 3 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107240 KIT3-0-5504_1020806801_03_1_1_1_00_1020806059.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3150717 5 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3150717 KIT3-0-5504_1020806801_05_1_1_1_00_1020806200.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3139068 8 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139068 KIT3-0-5504_1020806801_08_1_1_1_00_1020806112.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3107209 10 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107209 KIT3-0-5504_1020806801_10_1_1_1_00_1020806267.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
PBS 13 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS KIT3-0-5504_1020806801_13_1_1_1_10_11000002.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3107337 16 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107337 KIT3-0-5504_1020806801_16_1_1_1_00_1020806063.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3107403 17 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107403 KIT3-0-5504_1020806801_17_1_1_1_00_1020806286.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3139249 18 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139249 KIT3-0-5504_1020806801_18_1_1_1_00_1020806340.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3118504 20 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118504 KIT3-0-5504_1020806801_20_1_1_1_00_1020806301.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3151035 22 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3151035 KIT3-0-5504_1020806801_22_1_1_1_00_1020806233.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3139280 23 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139280 KIT3-0-5504_1020806801_23_1_1_1_00_1020806131.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
PBS 25 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS KIT3-0-5504_1020806801_25_1_1_1_10_11000002.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3148851 31 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148851 KIT3-0-5504_1020806801_31_1_1_1_00_1020806184.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3107143 34 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107143 KIT3-0-5504_1020806801_34_1_1_1_00_1020806044.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3151996 36 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3151996 KIT3-0-5504_1020806801_36_1_1_1_00_1020806437.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
PBS 37 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS KIT3-0-5504_1020806801_37_1_1_1_10_11000002.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
p180_QC1 38 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC1 KIT3-0-5504_1020806801_38_1_1_1_03_721029.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3150460 39 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3150460 KIT3-0-5504_1020806801_39_1_1_1_00_1020806418.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
p180_QC2 41 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2 KIT3-0-5504_1020806801_41_1_1_1_00_1020805975.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3118323 43 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118323 KIT3-0-5504_1020806801_43_1_1_1_00_1020806078.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3148608 45 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148608 KIT3-0-5504_1020806801_45_1_1_1_00_1020806373.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3118610 46 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118610 KIT3-0-5504_1020806801_46_1_1_1_00_1020806316.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
p180_QC2 47 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2 KIT3-0-5504_1020806801_47_1_1_1_00_1020805994.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
p180_QC2 50 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2 KIT3-0-5504_1020806801_50_1_1_1_04_721046.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3139143 52 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139143 KIT3-0-5504_1020806801_52_1_1_1_00_1020806335.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3148533 53 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148533 KIT3-0-5504_1020806801_53_1_1_1_00_1020806151.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3107046 55 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107046 KIT3-0-5504_1020806801_55_1_1_1_00_1020806030.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
p180_QC2 56 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2 KIT3-0-5504_1020806801_56_1_1_1_00_1020805980.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3118429 57 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118429 KIT3-0-5504_1020806801_57_1_1_1_00_1020806082.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3152027 58 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3152027 KIT3-0-5504_1020806801_58_1_1_1_00_1020806229.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
p180_QC3 62 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC3 KIT3-0-5504_1020806801_62_1_1_1_05_721050.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3148820 63 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148820 KIT3-0-5504_1020806801_63_1_1_1_00_1020806392.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3118535 64 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118535 KIT3-0-5504_1020806801_64_1_1_1_00_1020806097.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3107112 66 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107112 KIT3-0-5504_1020806801_66_1_1_1_00_1020806252.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3139461 67 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139461 KIT3-0-5504_1020806801_67_1_1_1_00_1020806369.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3139355 68 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139355 KIT3-0-5504_1020806801_68_1_1_1_00_1020806354.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3148926 71 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148926 KIT3-0-5504_1020806801_71_1_1_1_00_1020806403.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3139174 72 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139174 KIT3-0-5504_1020806801_72_1_1_1_00_1020806127.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3139386 74 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139386 KIT3-0-5504_1020806801_74_1_1_1_00_1020806146.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3118716 75 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118716 KIT3-0-5504_1020806801_75_1_1_1_00_1020806321.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3148745 76 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148745 KIT3-0-5504_1020806801_76_1_1_1_00_1020806170.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3151361 78 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3151361 KIT3-0-5504_1020806801_78_1_1_1_00_1020806248.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3118641 79 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118641 KIT3-0-5504_1020806801_79_1_1_1_00_1020806108.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3118398 81 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118398 KIT3-0-5504_1020806801_81_1_1_1_00_1020806291.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3150786 84 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3150786 KIT3-0-5504_1020806801_84_1_1_1_00_1020806422.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3151438 86 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3151438 KIT3-0-5504_1020806801_86_1_1_1_00_1020806461.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3150391 87 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3150391 KIT3-0-5504_1020806801_87_1_1_1_00_1020806199.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3107306 88 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107306 KIT3-0-5504_1020806801_88_1_1_1_00_1020806271.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3151921 89 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3151921 KIT3-0-5504_1020806801_89_1_1_1_00_1020806214.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3148714 90 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148714 KIT3-0-5504_1020806801_90_1_1_1_00_1020806388.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3148639 92 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148639 KIT3-0-5504_1020806801_92_1_1_1_00_1020806165.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3151112 93 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3151112 KIT3-0-5504_1020806801_93_1_1_1_00_1020806456.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3152102 96 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3152102 KIT3-0-5504_1020806801_96_1_1_1_00_1020806441.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv

Assay  2

Assay file name: a_e06_qm_lcms.txt
Technology: mass spectrometry
Platform: Liquid Chromatography MS - Positive (LC-MS (Positive))

Instrumentation

Sample Name Well Position Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Blank 1 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank KIT2-0-5504_1020806790_01_0_1_1_01_10000001.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
Blank 1 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank KIT2-0-5504_1020806790_01_0_1_2_01_10000001.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
Blank 1 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank KIT2-0-5504_1020806790_01_0_1_3_01_10000001.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
p180 Cal5 2 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180 Cal5 KIT2-0-5504_1020806790_02_0_1_1_16_20000615.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3107240 3 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107240 KIT2-0-5504_1020806790_03_0_1_1_00_1020806059.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3150717 5 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3150717 KIT2-0-5504_1020806790_05_0_1_1_00_1020806200.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3139068 8 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139068 KIT2-0-5504_1020806790_08_0_1_1_00_1020806112.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3107209 10 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107209 KIT2-0-5504_1020806790_10_0_1_1_00_1020806267.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
PBS 13 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS KIT2-0-5504_1020806790_13_0_1_1_10_11000002.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
p180 Cal6 14 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180 Cal6 KIT2-0-5504_1020806790_14_0_1_1_17_20000616.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3107337 16 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107337 KIT2-0-5504_1020806790_16_0_1_1_00_1020806063.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3107403 17 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107403 KIT2-0-5504_1020806790_17_0_1_1_00_1020806286.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3139249 18 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139249 KIT2-0-5504_1020806790_18_0_1_1_00_1020806340.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3118504 20 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118504 KIT2-0-5504_1020806790_20_0_1_1_00_1020806301.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3151035 22 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3151035 KIT2-0-5504_1020806790_22_0_1_1_00_1020806233.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3139280 23 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139280 KIT2-0-5504_1020806790_23_0_1_1_00_1020806131.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
PBS 25 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS KIT2-0-5504_1020806790_25_0_1_1_10_11000002.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
p180 Cal7 26 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180 Cal7 KIT2-0-5504_1020806790_26_0_1_1_18_20000617.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3148851 31 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148851 KIT2-0-5504_1020806790_31_0_1_1_00_1020806184.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3107143 34 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107143 KIT2-0-5504_1020806790_34_0_1_1_00_1020806044.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3151996 36 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3151996 KIT2-0-5504_1020806790_36_0_1_1_00_1020806437.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
PBS 37 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS KIT2-0-5504_1020806790_37_0_1_1_10_11000002.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
p180_QC1 38 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC1 KIT2-0-5504_1020806790_38_0_1_1_03_721029.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3150460 39 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3150460 KIT2-0-5504_1020806790_39_0_1_1_00_1020806418.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
p180_QC2 41 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2 KIT2-0-5504_1020806790_41_0_1_1_00_1020805975.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3118323 43 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118323 KIT2-0-5504_1020806790_43_0_1_1_00_1020806078.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3148608 45 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148608 KIT2-0-5504_1020806790_45_0_1_1_00_1020806373.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3118610 46 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118610 KIT2-0-5504_1020806790_46_0_1_1_00_1020806316.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
p180_QC2 47 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2 KIT2-0-5504_1020806790_47_0_1_1_00_1020805994.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
p180 Cal1 49 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180 Cal1 KIT2-0-5504_1020806790_49_0_1_1_02_20000611.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
p180_QC2 50 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2 KIT2-0-5504_1020806790_50_0_1_1_04_721046.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3139143 52 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139143 KIT2-0-5504_1020806790_52_0_1_1_00_1020806335.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3148533 53 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148533 KIT2-0-5504_1020806790_53_0_1_1_00_1020806151.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3107046 55 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107046 KIT2-0-5504_1020806790_55_0_1_1_00_1020806030.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
p180_QC2 56 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2 KIT2-0-5504_1020806790_56_0_1_1_00_1020805980.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3118429 57 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118429 KIT2-0-5504_1020806790_57_0_1_1_00_1020806082.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3152027 58 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3152027 KIT2-0-5504_1020806790_58_0_1_1_00_1020806229.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
p180 Cal2 61 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180 Cal2 KIT2-0-5504_1020806790_61_0_1_1_13_20000612.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
p180_QC3 62 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC3 KIT2-0-5504_1020806790_62_0_1_1_05_721050.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3148820 63 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148820 KIT2-0-5504_1020806790_63_0_1_1_00_1020806392.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3118535 64 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118535 KIT2-0-5504_1020806790_64_0_1_1_00_1020806097.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3107112 66 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107112 KIT2-0-5504_1020806790_66_0_1_1_00_1020806252.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3139461 67 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139461 KIT2-0-5504_1020806790_67_0_1_1_00_1020806369.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3139355 68 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139355 KIT2-0-5504_1020806790_68_0_1_1_00_1020806354.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3148926 71 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148926 KIT2-0-5504_1020806790_71_0_1_1_00_1020806403.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3139174 72 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139174 KIT2-0-5504_1020806790_72_0_1_1_00_1020806127.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
p180 Cal3 73 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180 Cal3 KIT2-0-5504_1020806790_73_0_1_1_14_20000613.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3139386 74 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139386 KIT2-0-5504_1020806790_74_0_1_1_00_1020806146.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3118716 75 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118716 KIT2-0-5504_1020806790_75_0_1_1_00_1020806321.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3148745 76 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148745 KIT2-0-5504_1020806790_76_0_1_1_00_1020806170.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3151361 78 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3151361 KIT2-0-5504_1020806790_78_0_1_1_00_1020806248.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3118641 79 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118641 KIT2-0-5504_1020806790_79_0_1_1_00_1020806108.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3118398 81 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118398 KIT2-0-5504_1020806790_81_0_1_1_00_1020806291.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3150786 84 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3150786 KIT2-0-5504_1020806790_84_0_1_1_00_1020806422.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
p180 Cal4 85 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180 Cal4 KIT2-0-5504_1020806790_85_0_1_1_15_20000614.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3151438 86 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3151438 KIT2-0-5504_1020806790_86_0_1_1_00_1020806461.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3150391 87 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3150391 KIT2-0-5504_1020806790_87_0_1_1_00_1020806199.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3107306 88 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107306 KIT2-0-5504_1020806790_88_0_1_1_00_1020806271.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3151921 89 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3151921 KIT2-0-5504_1020806790_89_0_1_1_00_1020806214.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3148714 90 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148714 KIT2-0-5504_1020806790_90_0_1_1_00_1020806388.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3148639 92 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148639 KIT2-0-5504_1020806790_92_0_1_1_00_1020806165.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3151112 93 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3151112 KIT2-0-5504_1020806790_93_0_1_1_00_1020806456.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv
3152102 96 Extraction Chromatography SCIEX ExionLC AC ZORBAX Eclipse XDB C18 (3.5 µm, 3 mm x 100 mm; Agilent Technologies) reverse phase Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3152102 KIT2-0-5504_1020806790_96_0_1_1_00_1020806441.wiff Data transformation Metabolite identification m_e06_qm_lcms_maf.tsv

Assay  3

Assay file name: a_e06_qm_fia_pos.txt
Technology: mass spectrometry
Platform: Flow Injection Analysis MS - Alternating (FIA-MS (Alternating))

Instrumentation

Sample Name Well Position Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Column model Column type Labeled Extract Name Label Protocol REF Scan polarity Scan m/z range Instrument Ion source Mass analyzer MS Assay Name Raw Spectral Data File Protocol REF Normalization Name Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
Blank 1 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank KIT3-0-5504_1020806801_01_0_1_1_01_10000001.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
Blank 1 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank KIT3-0-5504_1020806801_01_0_1_2_01_10000001.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
Blank 1 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank KIT3-0-5504_1020806801_01_0_1_3_01_10000001.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3107240 3 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107240 KIT3-0-5504_1020806801_03_0_1_1_00_1020806059.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3150717 5 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3150717 KIT3-0-5504_1020806801_05_0_1_1_00_1020806200.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3139068 8 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139068 KIT3-0-5504_1020806801_08_0_1_1_00_1020806112.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3107209 10 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107209 KIT3-0-5504_1020806801_10_0_1_1_00_1020806267.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
PBS 13 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS KIT3-0-5504_1020806801_13_0_1_1_10_11000002.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3107337 16 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107337 KIT3-0-5504_1020806801_16_0_1_1_00_1020806063.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3107403 17 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107403 KIT3-0-5504_1020806801_17_0_1_1_00_1020806286.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3139249 18 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139249 KIT3-0-5504_1020806801_18_0_1_1_00_1020806340.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3118504 20 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118504 KIT3-0-5504_1020806801_20_0_1_1_00_1020806301.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3151035 22 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3151035 KIT3-0-5504_1020806801_22_0_1_1_00_1020806233.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3139280 23 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139280 KIT3-0-5504_1020806801_23_0_1_1_00_1020806131.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
PBS 25 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS KIT3-0-5504_1020806801_25_0_1_1_10_11000002.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3148851 31 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148851 KIT3-0-5504_1020806801_31_0_1_1_00_1020806184.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3107143 34 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107143 KIT3-0-5504_1020806801_34_0_1_1_00_1020806044.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3151996 36 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3151996 KIT3-0-5504_1020806801_36_0_1_1_00_1020806437.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
PBS 37 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS KIT3-0-5504_1020806801_37_0_1_1_10_11000002.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
p180_QC1 38 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC1 KIT3-0-5504_1020806801_38_0_1_1_03_721029.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3150460 39 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3150460 KIT3-0-5504_1020806801_39_0_1_1_00_1020806418.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
p180_QC2 41 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2 KIT3-0-5504_1020806801_41_0_1_1_00_1020805975.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3118323 43 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118323 KIT3-0-5504_1020806801_43_0_1_1_00_1020806078.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3148608 45 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148608 KIT3-0-5504_1020806801_45_0_1_1_00_1020806373.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3118610 46 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118610 KIT3-0-5504_1020806801_46_0_1_1_00_1020806316.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
p180_QC2 47 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2 KIT3-0-5504_1020806801_47_0_1_1_00_1020805994.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
p180_QC2 50 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2 KIT3-0-5504_1020806801_50_0_1_1_04_721046.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3139143 52 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139143 KIT3-0-5504_1020806801_52_0_1_1_00_1020806335.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3148533 53 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148533 KIT3-0-5504_1020806801_53_0_1_1_00_1020806151.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3107046 55 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107046 KIT3-0-5504_1020806801_55_0_1_1_00_1020806030.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
p180_QC2 56 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2 KIT3-0-5504_1020806801_56_0_1_1_00_1020805980.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3118429 57 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118429 KIT3-0-5504_1020806801_57_0_1_1_00_1020806082.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3152027 58 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3152027 KIT3-0-5504_1020806801_58_0_1_1_00_1020806229.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
p180_QC3 62 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC3 KIT3-0-5504_1020806801_62_0_1_1_05_721050.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3148820 63 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148820 KIT3-0-5504_1020806801_63_0_1_1_00_1020806392.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3118535 64 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118535 KIT3-0-5504_1020806801_64_0_1_1_00_1020806097.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3107112 66 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107112 KIT3-0-5504_1020806801_66_0_1_1_00_1020806252.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3139461 67 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139461 KIT3-0-5504_1020806801_67_0_1_1_00_1020806369.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3139355 68 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139355 KIT3-0-5504_1020806801_68_0_1_1_00_1020806354.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3148926 71 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148926 KIT3-0-5504_1020806801_71_0_1_1_00_1020806403.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3139174 72 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139174 KIT3-0-5504_1020806801_72_0_1_1_00_1020806127.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3139386 74 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3139386 KIT3-0-5504_1020806801_74_0_1_1_00_1020806146.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3118716 75 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118716 KIT3-0-5504_1020806801_75_0_1_1_00_1020806321.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3148745 76 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148745 KIT3-0-5504_1020806801_76_0_1_1_00_1020806170.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3151361 78 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3151361 KIT3-0-5504_1020806801_78_0_1_1_00_1020806248.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3118641 79 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118641 KIT3-0-5504_1020806801_79_0_1_1_00_1020806108.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3118398 81 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3118398 KIT3-0-5504_1020806801_81_0_1_1_00_1020806291.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3150786 84 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3150786 KIT3-0-5504_1020806801_84_0_1_1_00_1020806422.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3151438 86 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3151438 KIT3-0-5504_1020806801_86_0_1_1_00_1020806461.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3150391 87 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3150391 KIT3-0-5504_1020806801_87_0_1_1_00_1020806199.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3107306 88 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3107306 KIT3-0-5504_1020806801_88_0_1_1_00_1020806271.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3151921 89 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3151921 KIT3-0-5504_1020806801_89_0_1_1_00_1020806214.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3148714 90 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148714 KIT3-0-5504_1020806801_90_0_1_1_00_1020806388.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3148639 92 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3148639 KIT3-0-5504_1020806801_92_0_1_1_00_1020806165.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3151112 93 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3151112 KIT3-0-5504_1020806801_93_0_1_1_00_1020806456.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
3152102 96 Extraction Chromatography SCIEX ExionLC AC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 3152102 KIT3-0-5504_1020806801_96_0_1_1_00_1020806441.wiff Data transformation Metabolite identification m_e06_qm_fia_maf.tsv
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List of study files   Subset

File
audit
E03_HuB_E30_E06_E07_Metabolomics_Lipidomics_SOP_13DEC2017.docx
E06M99MEMmKnXXZZ_Experiment-Summary-Diagram-Supplementary_XXXXXXX.pdf
E06M99MEMmKnXXZZ_Supporting-Clinical-Information_MULTIPL.pdf
E06M99QMMmKnXXZZ_FIA-ExpResults-11202018_MULTIPL.xlsx
E06M99QMMmKnXXZZ_LCMS-ExpResults-11202018_MULTIPL.xlsx
E99M99QMXXXXXXZZ_E03-E30-E07-E06-HuB-Analytical-Metadata-11202018_MULTIPL.xlsx
KIT2-0-5504_1020806790_01_0_1_1_01_10000001.wiff
KIT2-0-5504_1020806790_01_0_1_2_01_10000001.wiff
KIT2-0-5504_1020806790_01_0_1_3_01_10000001.wiff
KIT2-0-5504_1020806790_02_0_1_1_16_20000615.wiff
KIT2-0-5504_1020806790_03_0_1_1_00_1020806059.wiff
KIT2-0-5504_1020806790_05_0_1_1_00_1020806200.wiff
KIT2-0-5504_1020806790_08_0_1_1_00_1020806112.wiff
KIT2-0-5504_1020806790_10_0_1_1_00_1020806267.wiff
KIT2-0-5504_1020806790_13_0_1_1_10_11000002.wiff
KIT2-0-5504_1020806790_14_0_1_1_17_20000616.wiff
KIT2-0-5504_1020806790_16_0_1_1_00_1020806063.wiff
KIT2-0-5504_1020806790_17_0_1_1_00_1020806286.wiff
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KIT2-0-5504_1020806790_22_0_1_1_00_1020806233.wiff
KIT2-0-5504_1020806790_23_0_1_1_00_1020806131.wiff
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KIT2-0-5504_1020806790_31_0_1_1_00_1020806184.wiff
KIT2-0-5504_1020806790_34_0_1_1_00_1020806044.wiff
KIT2-0-5504_1020806790_36_0_1_1_00_1020806437.wiff
ListofMetabolites_p180.pdf
__MACOSX
KIT2-0-5504_1020806790_37_0_1_1_10_11000002.wiff
KIT2-0-5504_1020806790_38_0_1_1_03_721029.wiff
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KIT2-0-5504_1020806790_67_0_1_1_00_1020806369.wiff
README.txt
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KIT2-0-5504_1020806790_71_0_1_1_00_1020806403.wiff
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KIT3-0-5504_1020806801_01_0_1_1_01_10000001.wiff
KIT3-0-5504_1020806801_01_0_1_2_01_10000001.wiff
UM-MetIDQ-Boron-3.pdf
KIT3-0-5504_1020806801_01_0_1_3_01_10000001.wiff
KIT3-0-5504_1020806801_01_1_1_1_01_10000001.wiff
KIT3-0-5504_1020806801_01_1_1_2_01_10000001.wiff
KIT3-0-5504_1020806801_01_1_1_3_01_10000001.wiff
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KIT3-0-5504_1020806801_72_1_1_1_00_1020806127.wiff
UM_p180_SCIEX_13.pdf
KIT3-0-5504_1020806801_74_0_1_1_00_1020806146.wiff
KIT3-0-5504_1020806801_74_1_1_1_00_1020806146.wiff
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KIT3-0-5504_1020806801_90_0_1_1_00_1020806388.wiff
KIT3-0-5504_1020806801_90_1_1_1_00_1020806388.wiff
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KIT3-0-5504_1020806801_93_0_1_1_00_1020806456.wiff
KIT3-0-5504_1020806801_93_1_1_1_00_1020806456.wiff
KIT3-0-5504_1020806801_96_0_1_1_00_1020806441.wiff
KIT3-0-5504_1020806801_96_1_1_1_00_1020806441.wiff
MaHPIC_File_Naming_Standards_2_23_2018.docx
a_e06_qm_fia_neg.txt
a_e06_qm_fia_pos.txt
a_e06_qm_lcms.txt
i_Investigation.txt
m_e06_qm_fia_maf.tsv
m_e06_qm_lcms_maf.tsv
s_e06_qm_samples.txt
metexplore_mapping.json

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Validations marked with (*) have been allowed by the MetaboLights Curators.
Click here for the detailed description of Validations.
Condition Status Description Requirement Group Message
PASSES Study Title MANDATORY STUDY OK
PASSES Study Description MANDATORY STUDY OK
* PASSES Study text successfully parsed OPTIONAL STUDY Study description, contains characters that cannot be successfully parsed
* PASSES Study Contact(s) have listed email MANDATORY CONTACT Not all Study Contacts have their emails listed
PASSES Sample(s) MANDATORY SAMPLES OK
PASSES Sample Name consistency check MANDATORY ASSAYS OK
* PASSES Publication(s) associated with this Study MANDATORY PUBLICATION Study Publication is missing
PASSES Minimal Experimental protocol MANDATORY PROTOCOLS OK
PASSES Comprehensive Experimental protocol OPTIONAL PROTOCOLS OK
PASSES Extraction protocol description MANDATORY PROTOCOLS OK
PASSES Data transformation protocol description MANDATORY PROTOCOLS OK
PASSES Metabolite Identification protocol description MANDATORY PROTOCOLS OK
PASSES Mass spectrometry protocol description MANDATORY PROTOCOLS OK
PASSES Chromatography protocol description MANDATORY PROTOCOLS OK
PASSES Sample Collection protocol description MANDATORY PROTOCOLS OK
PASSES Protocols text successfully parsed OPTIONAL PROTOCOLS OK
PASSES Organism name MANDATORY ORGANISM OK
PASSES Organism part MANDATORY ORGANISM OK
PASSES Study Factors MANDATORY FACTORS OK
PASSES Assay platform information OPTIONAL ASSAYS OK
PASSES Assay has raw files referenced MANDATORY FILES OK
PASSES Assay referenced raw files detection in filesystem MANDATORY FILES OK
PASSES Raw files in the Assay(s) have the correct format MANDATORY FILES OK
PASSES Assay(s) MANDATORY ASSAYS OK
PASSES All Assays have Metabolite Assignment File (MAF) referenced OPTIONAL FILES OK
PASSES Metabolite Assignment File (MAF) is present in Study folder MANDATORY FILES OK
PASSES Metabolite Assignment File (MAF) has correct format MANDATORY FILES OK
PASSES Metabolite Identification File (MAF) content MANDATORY FILES OK
PASSES ISA-Tab investigation file check MANDATORY ISATAB OK

Pathways - Assay  1



MetExplore Pathways Mapping

Name DB Identifier Mapped Metabolite(s)

Pathways - Assay  2



MetExplore Pathways Mapping

Name DB Identifier Mapped Metabolite(s)

Pathways - Assay  3



MetExplore Pathways Mapping

Name DB Identifier Mapped Metabolite(s)