MTBLS691: MaHPIC Experiment E03 - Quantitative Metabolomics of Macaca mulatta infected with Plasmodium coatneyi Hackeri strain to produce and integrate clinical, hematological, parasitological, and omics measures of acute, recrudescent, and chronic infections.

Abstract

MaHPIC Experimental Description:
Malaria-naive male rhesus macaques (Macaca mulatta), approximately four years of age, were inoculated intravenously with salivary gland sporozoites produced and isolated at the Centers for Disease Control and Prevention from multiple Anopheles species (An. dirus, An. gambiae, and An. stephensi) and then profiled for clinical, hematological, parasitological, immunological, functional genomic, lipidomic, proteomic, and metabolomic measurements. The experiment was designed for 100 days, and pre- and post-100 day periods to prepare subjects and administer curative treatments respectively. The anti-malarial drug artemether was subcuratively administered to all subjects at the initial peak of infection, one out of the five macaques received four additional subcurative treatments for subsequent recrudescence peaks. The experimental infection in one subject was ineffective but the macaque was followed-up for the same period of 100 days. The different clinical phases of the infection were clinically determined for each subject. Blood-stage curative doses of artemether were administered to all subjects at the end of the study. Capillary blood samples were collected daily for the measurement of CBCs, reticulocytes, and parasitemias. Capillary blood samples were collected every other day to obtain plasma for metabolomic analysis. Venous blood and bone marrow samples were collected at seven time points for functional genomic, proteomic, lipidomic, and immunological analyses.

Within the MaHPIC, this project is known as ‘Experiment 03’. This dataset was produced by Dr. Regina Cordy and Manoj Khadka at Emory University. To access other publicly available results from 'E03' and other MaHPIC Experiments, including clinical results (specifics on drugs administered, diet, and veterinary interventions), and other omics, visit http://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).

Complete list of dataset contributors:
The MaHPIC Consortium, Jeremy D. DeBarry, Monica Cabrera-Mora, Mary R. Galinski, Manoj Khadka, Jessica C. Kissinger, Regina Joice Cordy, Esmeralda V.S. Meyer, Mustafa Nural, Eric A. Ortland, Rabindra M. Tirouvanziaml
Please contact the Informatics Core with any questions / concerns / suggestions - mahpic-infocore@uga.edu

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

Click to read more

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

  Release date: 05-Sep-2018

 Status: Public

Organism(s)

Homo sapiens

blank

BAO:reference compound

NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium coatneyi

  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

Arthemeter Treatment

Protocol Description
Sample collection Plasma samples were collected and aliquoted at the Yerkes Malaria Core 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 and assigned time points.

A. Materials:
EDTA tube; Capillary Blood collection tube (RAM scientific Cat no.#077052)
EDTA tube; Whole blood collection tube (BD- Vacutainer Cat no.#366643)
Mircrotainer tube; Gel separator tube (BD- Vacutainer Cat no.#365956)

B. Sample Collection Procedure - Capillary:
1. The NHP will be restrain following the Standard operating procedures from the Yerkes National primate Research Center 5.7 V4
2. Prepare the ear area by cleaning with sterile alcohol pads (provide by the Research Tech Services at Yerkes).
3. Grasp the ear lobule then by using the proper lancet (provide by the Research Tech Services at Yerkes) make a puncture.
4. Collect the blood drops using the capillary extension of the EDTA tube. Avoid excessive pressure.
5. Mixed gently during the collection process to avoid clot formation.
6. When the desire volume of blood is collected, cap the tube.
7. Un-restrain the NHP following the Standard operating procedures from the Yerkes National primate Research Center 5.7 V4
8. Provide the treat to the NHP after procedure is finish.
9. The sample is transfer to the malaria core lab in a biosafety label container following the Standard operating procedures Yerkes National primate Research Center 2.11 V5.

C. Sample Collection Procedure - Venous:
1. The NHP will be anesthetized following the Standard operating procedures from the Yerkes National primate Research Center 5.1 V7.
2. The sample is collected on EDTA tube by a Research Tech Service team member following the Standard operating procedures from the Yerkes National primate Research Center 5.1 V7.
3. The sample is transfer to the malaria core lab in a biosafety label container following the Standard operating procedures from the Yerkes National primate Research Center 2.11 V5.

D. Capillary and venous sample aliquot method
1. After capillary or venous EDTA samples had been process for CBC and smears, transfer remaining volume to a mircrotainer tube.
2. Centrifuge sample at 2000 rpm, 10 mins, RT
3. Aliquot the plasma into an eppendorf tube with LIMS barcoded label.
4. Transfer aliquot to a -80 °C freezer
5. Sample will be store 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 with samples derived from whole blood plasma.

Briefly, 10 µl of plasma 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.
Plasma 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 prodduced 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
Blank blank solvent Sample collection Blank N/A
PBS BAO:reference compound phosphate buffered saline Sample collection PBS 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
2142008 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium coatneyi blood plasma Sample collection 2142008 3
2153953 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium coatneyi blood plasma Sample collection 2153953 4
2195437 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium coatneyi blood plasma Sample collection 2195437 7
2195440 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium coatneyi blood plasma Sample collection 2195440 7
2119304 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium coatneyi blood plasma Sample collection 2119304 1
E03_RWR_T02_040214 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium coatneyi blood plasma Sample collection E03_RWR_T02_040214 2
2195438 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium coatneyi blood plasma Sample collection 2195438 7
2137919 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium coatneyi blood plasma Sample collection 2137919 2
2119305 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium coatneyi blood plasma Sample collection 2119305 1
2137920 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium coatneyi blood plasma Sample collection 2137920 2
2119306 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium coatneyi blood plasma Sample collection 2119306 1
2144077 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium coatneyi blood plasma Sample collection 2144077 N/A
2119303 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium coatneyi blood plasma Sample collection 2119303 1
2139058 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium coatneyi blood plasma Sample collection 2139058 2
2195439 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium coatneyi blood plasma Sample collection 2195439 7
E03_RWR_T01_030614 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium coatneyi blood plasma Sample collection E03_RWR_T01_030614 1
2151730 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium coatneyi blood plasma Sample collection 2151730 4
2137921 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium coatneyi blood plasma Sample collection 2137921 2
2148974 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium coatneyi blood plasma Sample collection 2148974 4
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 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

Assay  1

Assay file name: a_e03_biocrates_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 Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank_p3 KIT3-0-5504_1020806801_01_0_1_1_01_10000001.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
Blank 1 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank_p3 KIT3-0-5504_1020806801_01_0_1_2_01_10000001.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
Blank 1 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank_p3 KIT3-0-5504_1020806801_01_0_1_3_01_10000001.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
PBS 13 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS_p3_13 KIT3-0-5504_1020806801_13_0_1_1_10_11000002.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
PBS 25 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS_p3_25 KIT3-0-5504_1020806801_25_0_1_1_10_11000002.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
PBS 37 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS_p3_37 KIT3-0-5504_1020806801_37_0_1_1_10_11000002.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC1 38 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC1_p3 KIT3-0-5504_1020806801_38_0_1_1_03_721029.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC2 41 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_p3_41 KIT3-0-5504_1020806801_41_0_1_1_00_1020805975.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC2 47 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_p3_47 KIT3-0-5504_1020806801_47_0_1_1_00_1020805994.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC2 50 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_p3_50 KIT3-0-5504_1020806801_50_0_1_1_04_721046.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC2 56 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_p3_56 KIT3-0-5504_1020806801_56_0_1_1_00_1020805980.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC3 62 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC3_p3 KIT3-0-5504_1020806801_62_0_1_1_05_721050.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2142008 69 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2142008 KIT3-0-5504_1020806801_69_0_1_1_00_1020806766.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
Blank 1 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank_p1 KIT3-0-5504_1020804084_01_0_1_1_01_10000001.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
Blank 1 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank_p1 KIT3-0-5504_1020804084_01_0_1_2_01_10000001.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
Blank 1 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank_p1 KIT3-0-5504_1020804084_01_0_1_3_01_10000001.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2153953 3 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2153953 KIT3-0-5504_1020804084_03_0_1_1_00_1020803818.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
PBS 13 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS_p1_13 KIT3-0-5504_1020804084_13_0_1_1_10_11000002.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2195437 15 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2195437 KIT3-0-5504_1020804084_15_0_1_1_00_1020803837.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC2 16 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_p1_16 KIT3-0-5504_1020804084_16_0_1_1_00_1020803614.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2195440 20 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2195440 KIT3-0-5504_1020804084_20_0_1_1_00_1020803856.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
PBS 25 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS_p1_25 KIT3-0-5504_1020804084_25_0_1_1_10_11000002.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2119304 27 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2119304 KIT3-0-5504_1020804084_27_0_1_1_00_1020803721.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
E03_RWR_T02_040214 31 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser E03_RWR_T02_040214 KIT3-0-5504_1020804084_31_0_1_1_00_1020803691.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2195438 35 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2195438 KIT3-0-5504_1020804084_35_0_1_1_00_1020803841.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2137919 36 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2137919 KIT3-0-5504_1020804084_36_0_1_1_00_1020803754.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
PBS 37 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS_p1 KIT3-0-5504_1020804084_37_0_1_1_10_11000002.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC1 38 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC1_p1 KIT3-0-5504_1020804084_38_0_1_1_03_721029.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2119305 39 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2119305 KIT3-0-5504_1020804084_39_0_1_1_00_1020803740.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2137920 40 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2137920 KIT3-0-5504_1020804084_40_0_1_1_00_1020803788.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2119306 42 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2119306 KIT3-0-5504_1020804084_42_0_1_1_00_1020803735.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC2 44 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_p1_44 KIT3-0-5504_1020804084_44_0_1_1_00_1020803633.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC2 50 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_p1_50 KIT3-0-5504_1020804084_50_0_1_1_04_721046.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2144077 56 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2144077 KIT3-0-5504_1020804084_56_0_1_1_00_1020803822.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC3 62 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC3_p1 KIT3-0-5504_1020804084_62_0_1_1_05_721050.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2119303 64 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2119303 KIT3-0-5504_1020804084_64_0_1_1_00_1020803716.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2139058 70 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2139058 KIT3-0-5504_1020804084_70_0_1_1_00_1020803769.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2195439 75 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2195439 KIT3-0-5504_1020804084_75_0_1_1_00_1020803861.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC2 83 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_p1_83 KIT3-0-5504_1020804084_83_0_1_1_00_1020803648.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
E03_RWR_T01_030614 87 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser E03_RWR_T01_030614 KIT3-0-5504_1020804084_87_0_1_1_00_1020803701.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2151730 89 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2151730 KIT3-0-5504_1020804084_89_0_1_1_00_1020803803.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2137921 93 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2137921 KIT3-0-5504_1020804084_93_0_1_1_00_1020803773.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2148974 95 Extraction Chromatography SCIEX ExionLC Mass spectrometry positive AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2148974 KIT3-0-5504_1020804084_95_0_1_1_00_1020803792.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv

Assay  2

Assay file name: a_e03_biocrates_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 Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank_p3 KIT3-0-5504_1020806801_01_1_1_1_01_10000001.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
Blank 1 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank_p3 KIT3-0-5504_1020806801_01_1_1_2_01_10000001.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
Blank 1 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank_p3 KIT3-0-5504_1020806801_01_1_1_3_01_10000001.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
PBS 13 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS_p3_13 KIT3-0-5504_1020806801_13_1_1_1_10_11000002.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
PBS 25 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS_p3_25 KIT3-0-5504_1020806801_25_1_1_1_10_11000002.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
PBS 37 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS_p3_37 KIT3-0-5504_1020806801_37_1_1_1_10_11000002.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC1 38 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC1_p3 KIT3-0-5504_1020806801_38_1_1_1_03_721029.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC2 41 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_p3_41 KIT3-0-5504_1020806801_41_1_1_1_00_1020805975.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC2 47 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_p3_47 KIT3-0-5504_1020806801_47_1_1_1_00_1020805994.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC2 50 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_p3_50 KIT3-0-5504_1020806801_50_1_1_1_04_721046.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC2 56 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_p3_56 KIT3-0-5504_1020806801_56_1_1_1_00_1020805980.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC3 62 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC3_p3 KIT3-0-5504_1020806801_62_1_1_1_05_721050.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2142008 69 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2142008 KIT3-0-5504_1020806801_69_1_1_1_00_1020806766.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
Blank 1 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank_p1 KIT3-0-5504_1020804084_01_1_1_1_01_10000001.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
Blank 1 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank_p1 KIT3-0-5504_1020804084_01_1_1_2_01_10000001.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
Blank 1 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser Blank_p1 KIT3-0-5504_1020804084_01_1_1_3_01_10000001.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2153953 3 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2153953 KIT3-0-5504_1020804084_03_1_1_1_00_1020803818.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
PBS 13 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS_p1_13 KIT3-0-5504_1020804084_13_1_1_1_10_11000002.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2195437 15 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2195437 KIT3-0-5504_1020804084_15_1_1_1_00_1020803837.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC2 16 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_p1_16 KIT3-0-5504_1020804084_16_1_1_1_00_1020803614.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2195440 20 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2195440 KIT3-0-5504_1020804084_20_1_1_1_00_1020803856.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
PBS 25 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS_p1_25 KIT3-0-5504_1020804084_25_1_1_1_10_11000002.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2119304 27 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2119304 KIT3-0-5504_1020804084_27_1_1_1_00_1020803721.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
E03_RWR_T02_040214 31 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser E03_RWR_T02_040214 KIT3-0-5504_1020804084_31_1_1_1_00_1020803691.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2195438 35 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2195438 KIT3-0-5504_1020804084_35_1_1_1_00_1020803841.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2137919 36 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2137919 KIT3-0-5504_1020804084_36_1_1_1_00_1020803754.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
PBS 37 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser PBS_p1 KIT3-0-5504_1020804084_37_1_1_1_10_11000002.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC1 38 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC1_p1 KIT3-0-5504_1020804084_38_1_1_1_03_721029.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2119305 39 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2119305 KIT3-0-5504_1020804084_39_1_1_1_00_1020803740.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2137920 40 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2137920 KIT3-0-5504_1020804084_40_1_1_1_00_1020803788.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2119306 42 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2119306 KIT3-0-5504_1020804084_42_1_1_1_00_1020803735.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC2 44 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_p1_44 KIT3-0-5504_1020804084_44_1_1_1_00_1020803633.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC2 50 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_p1_50 KIT3-0-5504_1020804084_50_1_1_1_04_721046.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2144077 56 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2144077 KIT3-0-5504_1020804084_56_1_1_1_00_1020803822.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC3 62 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC3_p1 KIT3-0-5504_1020804084_62_1_1_1_05_721050.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2119303 64 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2119303 KIT3-0-5504_1020804084_64_1_1_1_00_1020803716.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2139058 70 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2139058 KIT3-0-5504_1020804084_70_1_1_1_00_1020803769.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2195439 75 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2195439 KIT3-0-5504_1020804084_75_1_1_1_00_1020803861.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
p180_QC2 83 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser p180_QC2_p1_83 KIT3-0-5504_1020804084_83_1_1_1_00_1020803648.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
E03_RWR_T01_030614 87 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser E03_RWR_T01_030614 KIT3-0-5504_1020804084_87_1_1_1_00_1020803701.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2151730 89 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2151730 KIT3-0-5504_1020804084_89_1_1_1_00_1020803803.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2137921 93 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2137921 KIT3-0-5504_1020804084_93_1_1_1_00_1020803773.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv
2148974 95 Extraction Chromatography SCIEX ExionLC Mass spectrometry negative AB SCIEX QTRAP 5500 electrospray ionization linear quadrupole ion trap mass-to-charge analyser 2148974 KIT3-0-5504_1020804084_95_1_1_1_00_1020803792.wiff Data transformation Metabolite identification m_e03_biocrates_fia_maf.tsv

Assay  3

Assay file name: a_e03_biocrates_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 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_p3 KIT2-0-5504_1020806790_01_0_1_1_01_10000001.wiff Data transformation Metabolite identification m_e03_biocrates_lcms_maf.tsv
Blank 1 Extraction Chromatography SCIEX ExionLC 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_p3 KIT2-0-5504_1020806790_01_0_1_2_01_10000001.wiff Data transformation Metabolite identification
Blank 1 Extraction Chromatography SCIEX ExionLC 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_p3 KIT2-0-5504_1020806790_01_0_1_3_01_10000001.wiff Data transformation Metabolite identification
p180 Cal5 2 Extraction Chromatography SCIEX ExionLC 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_p3 KIT2-0-5504_1020806790_02_0_1_1_16_20000615.wiff Data transformation Metabolite identification
PBS 13 Extraction Chromatography SCIEX ExionLC 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_p3_13 KIT2-0-5504_1020806790_13_0_1_1_10_11000002.wiff Data transformation Metabolite identification
p180 Cal6 14 Extraction Chromatography SCIEX ExionLC 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_p3 KIT2-0-5504_1020806790_14_0_1_1_17_20000616.wiff Data transformation Metabolite identification
PBS 25 Extraction Chromatography SCIEX ExionLC 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_p3_25 KIT2-0-5504_1020806790_25_0_1_1_10_11000002.wiff Data transformation Metabolite identification
p180 Cal7 26 Extraction Chromatography SCIEX ExionLC 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_p3 KIT2-0-5504_1020806790_26_0_1_1_18_20000617.wiff Data transformation Metabolite identification
PBS 37 Extraction Chromatography SCIEX ExionLC 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_p3_37 KIT2-0-5504_1020806790_37_0_1_1_10_11000002.wiff Data transformation Metabolite identification
p180_QC1 38 Extraction Chromatography SCIEX ExionLC 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_p3 KIT2-0-5504_1020806790_38_0_1_1_03_721029.wiff Data transformation Metabolite identification
p180_QC2 41 Extraction Chromatography SCIEX ExionLC 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_p3_41 KIT2-0-5504_1020806790_41_0_1_1_00_1020805975.wiff Data transformation Metabolite identification
p180_QC2 47 Extraction Chromatography SCIEX ExionLC 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_p3_47 KIT2-0-5504_1020806790_47_0_1_1_00_1020805994.wiff Data transformation Metabolite identification
p180 Cal1 49 Extraction Chromatography SCIEX ExionLC 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_p3 KIT2-0-5504_1020806790_49_0_1_1_02_20000611.wiff Data transformation Metabolite identification
p180_QC2 50 Extraction Chromatography SCIEX ExionLC 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_p3_50 KIT2-0-5504_1020806790_50_0_1_1_04_721046.wiff Data transformation Metabolite identification
p180_QC2 56 Extraction Chromatography SCIEX ExionLC 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_p3_56 KIT2-0-5504_1020806790_56_0_1_1_00_1020805980.wiff Data transformation Metabolite identification
p180 Cal2 61 Extraction Chromatography SCIEX ExionLC 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_p3 KIT2-0-5504_1020806790_61_0_1_1_13_20000612.wiff Data transformation Metabolite identification
p180_QC3 62 Extraction Chromatography SCIEX ExionLC 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_p3 KIT2-0-5504_1020806790_62_0_1_1_05_721050.wiff Data transformation Metabolite identification
2142008 69 Extraction Chromatography SCIEX ExionLC 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 2142008 KIT2-0-5504_1020806790_69_0_1_1_00_1020806766.wiff Data transformation Metabolite identification
p180 Cal3 73 Extraction Chromatography SCIEX ExionLC 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_p3 KIT2-0-5504_1020806790_73_0_1_1_14_20000613.wiff Data transformation Metabolite identification
p180 Cal4 85 Extraction Chromatography SCIEX ExionLC 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_p3 KIT2-0-5504_1020806790_85_0_1_1_15_20000614.wiff Data transformation Metabolite identification
Blank 1 Extraction Chromatography SCIEX ExionLC 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_p1 KIT2-0-5504_1020804070_01_0_1_1_01_10000001.wiff Data transformation Metabolite identification
Blank 1 Extraction Chromatography SCIEX ExionLC 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_p1 KIT2-0-5504_1020804070_01_0_1_2_01_10000001.wiff Data transformation Metabolite identification
Blank 1 Extraction Chromatography SCIEX ExionLC 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_p1 KIT2-0-5504_1020804070_01_0_1_3_01_10000001.wiff Data transformation Metabolite identification
p180 Cal5 2 Extraction Chromatography SCIEX ExionLC 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_p1 KIT2-0-5504_1020804070_02_0_1_1_16_20000615.wiff Data transformation Metabolite identification
2153953 3 Extraction Chromatography SCIEX ExionLC 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 2153953 KIT2-0-5504_1020804070_03_0_1_1_00_1020803818.wiff Data transformation Metabolite identification
PBS 13 Extraction Chromatography SCIEX ExionLC 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_p1_13 KIT2-0-5504_1020804070_13_0_1_1_10_11000002.wiff Data transformation Metabolite identification
p180 Cal6 14 Extraction Chromatography SCIEX ExionLC 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_p1 KIT2-0-5504_1020804070_14_0_1_1_17_20000616.wiff Data transformation Metabolite identification
2195437 15 Extraction Chromatography SCIEX ExionLC 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 2195437 KIT2-0-5504_1020804070_15_0_1_1_00_1020803837.wiff Data transformation Metabolite identification
p180_QC2 16 Extraction Chromatography SCIEX ExionLC 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_p1_16 KIT2-0-5504_1020804070_16_0_1_1_00_1020803614.wiff Data transformation Metabolite identification
2195440 20 Extraction Chromatography SCIEX ExionLC 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 2195440_p1 KIT2-0-5504_1020804070_20_0_1_1_00_1020803856.wiff Data transformation Metabolite identification
PBS 25 Extraction Chromatography SCIEX ExionLC 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_p1_25 KIT2-0-5504_1020804070_25_0_1_1_10_11000002.wiff Data transformation Metabolite identification
p180 Cal7 26 Extraction Chromatography SCIEX ExionLC 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_p1 KIT2-0-5504_1020804070_26_0_1_1_18_20000617.wiff Data transformation Metabolite identification
2119304 27 Extraction Chromatography SCIEX ExionLC 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 2119304_p1 KIT2-0-5504_1020804070_27_0_1_1_00_1020803721.wiff Data transformation Metabolite identification
E03_RWR_T02_040214 31 Extraction Chromatography SCIEX ExionLC 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 E03_RWR_T02_040214_p1 KIT2-0-5504_1020804070_31_0_1_1_00_1020803691.wiff Data transformation Metabolite identification
2195438 35 Extraction Chromatography SCIEX ExionLC 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 2195438_p1 KIT2-0-5504_1020804070_35_0_1_1_00_1020803841.wiff Data transformation Metabolite identification
2137919 36 Extraction Chromatography SCIEX ExionLC 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 2137919_p1 KIT2-0-5504_1020804070_36_0_1_1_00_1020803754.wiff Data transformation Metabolite identification
PBS 37 Extraction Chromatography SCIEX ExionLC 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_p1_37 KIT2-0-5504_1020804070_37_0_1_1_10_11000002.wiff Data transformation Metabolite identification
p180_QC1 38 Extraction Chromatography SCIEX ExionLC 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_p1 KIT2-0-5504_1020804070_38_0_1_1_03_721029.wiff Data transformation Metabolite identification
2119305 39 Extraction Chromatography SCIEX ExionLC 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 2119305_p1 KIT2-0-5504_1020804070_39_0_1_1_00_1020803740.wiff Data transformation Metabolite identification
2137920 40 Extraction Chromatography SCIEX ExionLC 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 2137920_p1 KIT2-0-5504_1020804070_40_0_1_1_00_1020803788.wiff Data transformation Metabolite identification
2119306 42 Extraction Chromatography SCIEX ExionLC 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 2119306_p1 KIT2-0-5504_1020804070_42_0_1_1_00_1020803735.wiff Data transformation Metabolite identification
p180_QC2 44 Extraction Chromatography SCIEX ExionLC 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_p1_44 KIT2-0-5504_1020804070_44_0_1_1_00_1020803633.wiff Data transformation Metabolite identification
p180 Cal1 49 Extraction Chromatography SCIEX ExionLC 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_p1 KIT2-0-5504_1020804070_49_0_1_1_02_20000611.wiff Data transformation Metabolite identification
p180_QC2 50 Extraction Chromatography SCIEX ExionLC 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_p1_50 KIT2-0-5504_1020804070_50_0_1_1_04_721046.wiff Data transformation Metabolite identification
2144077 56 Extraction Chromatography SCIEX ExionLC 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 2144077_p1 KIT2-0-5504_1020804070_56_0_1_1_00_1020803822.wiff Data transformation Metabolite identification
p180 Cal2 61 Extraction Chromatography SCIEX ExionLC 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_p1 KIT2-0-5504_1020804070_61_0_1_1_13_20000612.wiff Data transformation Metabolite identification
p180_QC3 62 Extraction Chromatography SCIEX ExionLC 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_p1 KIT2-0-5504_1020804070_62_0_1_1_05_721050.wiff Data transformation Metabolite identification
2119303 64 Extraction Chromatography SCIEX ExionLC 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 2119303_p1 KIT2-0-5504_1020804070_64_0_1_1_00_1020803716.wiff Data transformation Metabolite identification
2139058 70 Extraction Chromatography SCIEX ExionLC 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 2139058_p1 KIT2-0-5504_1020804070_70_0_1_1_00_1020803769.wiff Data transformation Metabolite identification
p180 Cal3 73 Extraction Chromatography SCIEX ExionLC 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_p1 KIT2-0-5504_1020804070_73_0_1_1_14_20000613.wiff Data transformation Metabolite identification
2195439 75 Extraction Chromatography SCIEX ExionLC 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 2195439_p1 KIT2-0-5504_1020804070_75_0_1_1_00_1020803861.wiff Data transformation Metabolite identification
p180_QC2 83 Extraction Chromatography SCIEX ExionLC 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_p1_83 KIT2-0-5504_1020804070_83_0_1_1_00_1020803648.wiff Data transformation Metabolite identification
p180 Cal4 85 Extraction Chromatography SCIEX ExionLC 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_p1 KIT2-0-5504_1020804070_85_0_1_1_15_20000614.wiff Data transformation Metabolite identification
E03_RWR_T01_030614 87 Extraction Chromatography SCIEX ExionLC 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 E03_RWR_T01_030614_p1 KIT2-0-5504_1020804070_87_0_1_1_00_1020803701.wiff Data transformation Metabolite identification
2151730 89 Extraction Chromatography SCIEX ExionLC 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 2151730_p1 KIT2-0-5504_1020804070_89_0_1_1_00_1020803803.wiff Data transformation Metabolite identification
2137921 93 Extraction Chromatography SCIEX ExionLC 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 2137921_p1 KIT2-0-5504_1020804070_93_0_1_1_00_1020803773.wiff Data transformation Metabolite identification
2148974 95 Extraction Chromatography SCIEX ExionLC 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 2148974_p1 KIT2-0-5504_1020804070_95_0_1_1_00_1020803792.wiff Data transformation Metabolite identification
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audit
isa_creator_e03
__MACOSX
m_e03_lcms.tsv
m_e03_fia.tsv
a_e03_biocrates_lcms.txt
a_e03_biocrates_fia.txt
KIT2-0-5504_1020806790_41_0_1_1_00_1020805975.wiff
KIT2-0-5504_1020804070_01_0_1_2_01_10000001.wiff
KIT3-0-5504_1020804084_93_1_1_1_00_1020803773.wiff
KIT2-0-5504_1020806790_37_0_1_1_10_11000002.wiff
KIT2-0-5504_1020806790_56_0_1_1_00_1020805980.wiff
KIT2-0-5504_1020804070_36_0_1_1_00_1020803754.wiff
KIT3-0-5504_1020804084_36_0_1_1_00_1020803754.wiff
MaHPIC_File_Naming_Standards_2_23_2018.docx
KIT2-0-5504_1020806790_01_0_1_3_01_10000001.wiff
KIT2-0-5504_1020804070_01_0_1_1_01_10000001.wiff
KIT3-0-5504_1020804084_27_1_1_1_00_1020803721.wiff
E03M99QMMmCoDaPS_FIA-ExpResults-05312018_MULTIPL.xlsx
KIT3-0-5504_1020804084_20_1_1_1_00_1020803856.wiff
UM-MetIDQ-Boron-3.pdf
E99M99QMXXXXXXZZ_E03-E30-E07-E06-HuB-Analytical-Metadata-06052018_MULTIPL.xlsx
KIT3-0-5504_1020804084_38_1_1_1_03_721029.wiff
KIT2-0-5504_1020804070_14_0_1_1_17_20000616.wiff
KIT3-0-5504_1020804084_01_0_1_2_01_10000001.wiff
KIT3-0-5504_1020804084_39_1_1_1_00_1020803740.wiff
KIT3-0-5504_1020804084_42_1_1_1_00_1020803735.wiff
KIT3-0-5504_1020806801_01_1_1_1_01_10000001.wiff
KIT2-0-5504_1020804070_44_0_1_1_00_1020803633.wiff
KIT2-0-5504_1020804070_35_0_1_1_00_1020803841.wiff
KIT2-0-5504_1020804070_62_0_1_1_05_721050.wiff
KIT2-0-5504_1020804070_95_0_1_1_00_1020803792.wiff
KIT3-0-5504_1020804084_31_1_1_1_00_1020803691.wiff
KIT3-0-5504_1020804084_95_1_1_1_00_1020803792.wiff
KIT3-0-5504_1020806801_56_0_1_1_00_1020805980.wiff
KIT3-0-5504_1020804084_40_0_1_1_00_1020803788.wiff
KIT3-0-5504_1020806801_13_1_1_1_10_11000002.wiff
KIT3-0-5504_1020804084_95_0_1_1_00_1020803792.wiff
KIT3-0-5504_1020804084_01_1_1_3_01_10000001.wiff
KIT3-0-5504_1020804084_15_0_1_1_00_1020803837.wiff
KIT2-0-5504_1020806790_50_0_1_1_04_721046.wiff
KIT3-0-5504_1020804084_25_1_1_1_10_11000002.wiff
KIT3-0-5504_1020806801_69_0_1_1_00_1020806766.wiff
KIT3-0-5504_1020806801_41_0_1_1_00_1020805975.wiff
README.txt
KIT3-0-5504_1020804084_44_1_1_1_00_1020803633.wiff
KIT2-0-5504_1020804070_50_0_1_1_04_721046.wiff
KIT2-0-5504_1020804070_89_0_1_1_00_1020803803.wiff
KIT3-0-5504_1020806801_62_1_1_1_05_721050.wiff
KIT3-0-5504_1020804084_01_0_1_1_01_10000001.wiff
KIT3-0-5504_1020804084_01_0_1_3_01_10000001.wiff
KIT3-0-5504_1020804084_37_0_1_1_10_11000002.wiff
KIT2-0-5504_1020806790_69_0_1_1_00_1020806766.wiff
KIT2-0-5504_1020804070_73_0_1_1_14_20000613.wiff
KIT3-0-5504_1020806801_62_0_1_1_05_721050.wiff
KIT3-0-5504_1020806801_01_0_1_3_01_10000001.wiff
KIT2-0-5504_1020806790_01_0_1_1_01_10000001.wiff
KIT2-0-5504_1020806790_13_0_1_1_10_11000002.wiff
KIT2-0-5504_1020804070_40_0_1_1_00_1020803788.wiff
E03M99MEMmCoDaZZ_Supporting-Clinical-Information_MULTIPL.pdf
KIT3-0-5504_1020804084_16_0_1_1_00_1020803614.wiff
KIT3-0-5504_1020806801_25_1_1_1_10_11000002.wiff
KIT2-0-5504_1020804070_70_0_1_1_00_1020803769.wiff
KIT3-0-5504_1020804084_42_0_1_1_00_1020803735.wiff
KIT3-0-5504_1020804084_56_1_1_1_00_1020803822.wiff
KIT3-0-5504_1020806801_13_0_1_1_10_11000002.wiff
KIT3-0-5504_1020804084_64_1_1_1_00_1020803716.wiff
KIT3-0-5504_1020804084_37_1_1_1_10_11000002.wiff
KIT2-0-5504_1020804070_20_0_1_1_00_1020803856.wiff
E03_HuB_E30_E06_E07_Metabolomics_Lipidomics_SOP_13DEC2017.docx
KIT3-0-5504_1020806801_01_1_1_3_01_10000001.wiff
KIT3-0-5504_1020804084_93_0_1_1_00_1020803773.wiff
KIT2-0-5504_1020804070_42_0_1_1_00_1020803735.wiff
KIT2-0-5504_1020804070_03_0_1_1_00_1020803818.wiff
KIT3-0-5504_1020804084_39_0_1_1_00_1020803740.wiff
KIT3-0-5504_1020804084_35_1_1_1_00_1020803841.wiff
KIT3-0-5504_1020804084_27_0_1_1_00_1020803721.wiff
KIT3-0-5504_1020804084_70_0_1_1_00_1020803769.wiff
UM_p180_SCIEX_13.pdf
KIT2-0-5504_1020806790_49_0_1_1_02_20000611.wiff
KIT2-0-5504_1020804070_64_0_1_1_00_1020803716.wiff
KIT2-0-5504_1020806790_62_0_1_1_05_721050.wiff
KIT3-0-5504_1020806801_50_0_1_1_04_721046.wiff
ListofMetabolites_p180.pdf
KIT2-0-5504_1020804070_39_0_1_1_00_1020803740.wiff
KIT3-0-5504_1020804084_50_0_1_1_04_721046.wiff
KIT2-0-5504_1020804070_38_0_1_1_03_721029.wiff
KIT2-0-5504_1020806790_26_0_1_1_18_20000617.wiff
KIT3-0-5504_1020804084_50_1_1_1_04_721046.wiff
KIT2-0-5504_1020804070_26_0_1_1_18_20000617.wiff
KIT2-0-5504_1020806790_25_0_1_1_10_11000002.wiff
KIT2-0-5504_1020806790_47_0_1_1_00_1020805994.wiff
KIT3-0-5504_1020804084_70_1_1_1_00_1020803769.wiff
KIT3-0-5504_1020806801_01_0_1_2_01_10000001.wiff
KIT3-0-5504_1020804084_15_1_1_1_00_1020803837.wiff
KIT3-0-5504_1020804084_44_0_1_1_00_1020803633.wiff
KIT3-0-5504_1020804084_83_1_1_1_00_1020803648.wiff
KIT2-0-5504_1020804070_87_0_1_1_00_1020803701.wiff
KIT3-0-5504_1020804084_89_1_1_1_00_1020803803.wiff
KIT2-0-5504_1020806790_01_0_1_2_01_10000001.wiff
KIT2-0-5504_1020806790_61_0_1_1_13_20000612.wiff
KIT3-0-5504_1020804084_03_0_1_1_00_1020803818.wiff
KIT3-0-5504_1020804084_87_0_1_1_00_1020803701.wiff
KIT2-0-5504_1020806790_14_0_1_1_17_20000616.wiff
KIT2-0-5504_1020804070_27_0_1_1_00_1020803721.wiff
KIT3-0-5504_1020804084_13_0_1_1_10_11000002.wiff
KIT2-0-5504_1020804070_49_0_1_1_02_20000611.wiff
KIT3-0-5504_1020804084_75_1_1_1_00_1020803861.wiff
KIT3-0-5504_1020804084_16_1_1_1_00_1020803614.wiff
KIT3-0-5504_1020804084_40_1_1_1_00_1020803788.wiff
KIT3-0-5504_1020806801_50_1_1_1_04_721046.wiff
KIT2-0-5504_1020806790_02_0_1_1_16_20000615.wiff
KIT3-0-5504_1020804084_56_0_1_1_00_1020803822.wiff
KIT2-0-5504_1020804070_93_0_1_1_00_1020803773.wiff
KIT2-0-5504_1020804070_83_0_1_1_00_1020803648.wiff
KIT3-0-5504_1020806801_38_0_1_1_03_721029.wiff
KIT3-0-5504_1020806801_41_1_1_1_00_1020805975.wiff
KIT3-0-5504_1020804084_35_0_1_1_00_1020803841.wiff
KIT3-0-5504_1020804084_62_1_1_1_05_721050.wiff
KIT3-0-5504_1020804084_20_0_1_1_00_1020803856.wiff
KIT2-0-5504_1020804070_15_0_1_1_00_1020803837.wiff
KIT2-0-5504_1020804070_16_0_1_1_00_1020803614.wiff
KIT3-0-5504_1020804084_75_0_1_1_00_1020803861.wiff
KIT3-0-5504_1020804084_01_1_1_2_01_10000001.wiff
KIT3-0-5504_1020806801_47_1_1_1_00_1020805994.wiff
KIT3-0-5504_1020806801_37_0_1_1_10_11000002.wiff
KIT3-0-5504_1020804084_31_0_1_1_00_1020803691.wiff
KIT2-0-5504_1020804070_01_0_1_3_01_10000001.wiff
E03M99QMMmCoDaPS_LCMS-ExpResults-05312018_MULTIPL.xlsx
KIT3-0-5504_1020806801_01_1_1_2_01_10000001.wiff
KIT2-0-5504_1020804070_37_0_1_1_10_11000002.wiff
KIT2-0-5504_1020804070_13_0_1_1_10_11000002.wiff
KIT2-0-5504_1020804070_02_0_1_1_16_20000615.wiff
KIT3-0-5504_1020806801_37_1_1_1_10_11000002.wiff
KIT2-0-5504_1020804070_25_0_1_1_10_11000002.wiff
KIT3-0-5504_1020804084_89_0_1_1_00_1020803803.wiff
KIT3-0-5504_1020804084_03_1_1_1_00_1020803818.wiff
KIT2-0-5504_1020804070_31_0_1_1_00_1020803691.wiff
KIT3-0-5504_1020806801_69_1_1_1_00_1020806766.wiff
KIT3-0-5504_1020804084_64_0_1_1_00_1020803716.wiff
KIT2-0-5504_1020804070_75_0_1_1_00_1020803861.wiff
m_e03_BIOCRATES_lcms.tsv
KIT2-0-5504_1020804070_85_0_1_1_15_20000614.wiff
KIT3-0-5504_1020804084_36_1_1_1_00_1020803754.wiff
KIT3-0-5504_1020804084_01_1_1_1_01_10000001.wiff
KIT3-0-5504_1020804084_62_0_1_1_05_721050.wiff
KIT2-0-5504_1020806790_38_0_1_1_03_721029.wiff
KIT3-0-5504_1020806801_25_0_1_1_10_11000002.wiff
KIT3-0-5504_1020806801_01_0_1_1_01_10000001.wiff
KIT2-0-5504_1020806790_85_0_1_1_15_20000614.wiff
KIT2-0-5504_1020804070_56_0_1_1_00_1020803822.wiff
KIT3-0-5504_1020804084_13_1_1_1_10_11000002.wiff
KIT3-0-5504_1020806801_47_0_1_1_00_1020805994.wiff
KIT3-0-5504_1020806801_56_1_1_1_00_1020805980.wiff
KIT3-0-5504_1020804084_25_0_1_1_10_11000002.wiff
KIT3-0-5504_1020804084_38_0_1_1_03_721029.wiff
KIT3-0-5504_1020804084_87_1_1_1_00_1020803701.wiff
KIT2-0-5504_1020806790_73_0_1_1_14_20000613.wiff
KIT3-0-5504_1020806801_38_1_1_1_03_721029.wiff
KIT3-0-5504_1020804084_83_0_1_1_00_1020803648.wiff
KIT2-0-5504_1020804070_61_0_1_1_13_20000612.wiff
m_e03_BIOCRATES_fia.tsv
i_Investigation.txt
m_e03_BIOCRATESfia.tsv
m_e03_BIOCRATESlcms.tsv
s_qm_samples.txt
metexplore_mapping.json
m_e03_biocrates_lcms_maf.tsv
m_e03_biocrates_fia_maf.tsv
a_e03_biocrates_fia_neg.txt
a_e03_biocrates_fia_pos.txt

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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)