MTBLS536: MaHPIC Experiment 30: Metabolomics from the pilot experiment for Macaca mulatta infected with Plasmodium knowlesi Malayan strain 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 two malaria-naive male rhesus macaques (Macaca mulatta), approximately three 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. The P. knowlesi sporozoites were produced, isolated and cryopreserved at the Centers for Disease Control and Prevention. After inoculation, the macaques were profiled for clinical, hematological, parasitological, immunological, functional genomic, lipidomic, proteomic, metabolomic, telemetric and histopathological measurements. The experiment was designed for pathology studies, with terminal necropsies on days 11 (RKy15) or 19 (Red16). The anti-malarial drug artemether was subcuratively administered selectively to one subject (REd16) during the primary parasitemia to suppress clinical complications. 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 metabolomic analysis. Venous blood and bone marrow samples were collected at five timepoints for functional genomic, proteomic, lipidomic, and immunological analyses. Physiological data were continuously captured via telemetry.
Within the MaHPIC, this project is known as 'Experiment 30'. This dataset was produced by Dean Jones at Emory University. To access other publicly available results from 'E30' 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) 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: Jessica Kissinger

  Release date: 22-Oct-2017

 Status: Public

Organism(s)

NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi

Homo sapiens

  Study Design

NCIT:Malaria

Anti-malarial treatment

Artemether

CHMO:ultra-performance liquid chromatography-mass spectrometry

untargeted metabolites

  Experimental Factors

Run order

Time Point

Batch run order

Artemether treatment

Protocol Description
Sample collection Metabolomics Plasma Sample
Metabolomics sample is collected and aliquoted at the Yerkes Malaria Core to be ship to the Metabolomics Core at Emory campus after the end of the experimental phase. The sample collection occurs 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 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 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 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 following the Standard operating procedures 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 Yerkes National primate Research Center 2.11 V5.

D. Metabolomics capillary and venous sample Aliquot method
1. After capillary or venous EDTA sample had been process for CBC and smears, transfer remaining volume to a mircrotainer tube.
2. Centrifuge sample at 2000 rpm, 10 minutes, 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 Materials needed for plasma sample preparations:

Q standard (Qstd):
Pooled plasma from Equitech-Bio (Kerrville, TX); from unknown number of males and females without demographic information

NIST:
Pooled plasma donated from NIST; from an equal number of healthy men and women aged 40-50 years old. If more NIST plasma is needed, contact Bill Wallace at William.wallace@nist.gov

Stable isotopes:
[13C6]-D-glucose, [15N]-indole, [15N,13C5]-L-methionine, [2-15N]-L-lysine dihydrochloride, [13C5]-L-glutamic acid, [15N]-L-tyrosine, [15N2]-uracil, [3,3-13C2]-cystine, [trimethyl-13C3]-caffeine, [U-13C5, U-15N2]-L-glutamine

Sample Preparation:
Plasma/Serum

C18 standard:
Caffeine (1.5 min, 195.08)
Diethyl-toluamide (6-6.6 min, 192.138)

Anion Exchange standards:
Cystine (1-1.5 min, 241.04 (+2))
Cysteine-glutathione disulfide/CySSG (2-4 min, 427.09)
Carboxymethyl-cysteine/CM-cysteine (very low) (3.5-5 min, 180.03)
Glutathione disulfide/GSSG (+1 and +2) (7-8 min, 613.15; 307.08)
Carboxymethyl-glutathione/CM-GSH (7-8 min, 366.09)

Acetonitrile HPLC 99.9% Sigma-Aldrich 34998-4L


Procedures:
1. Sample batches; All samples are randomized to prevent batch degradation in one set of samples. Group individual subjects separately and then randomize the samples within the subject group. Example of a batch: Technical triplicates = 20 samples + 2 qstd = 25 hours (6 injections total).
2. Thaw 1 batch of samples per day on ice. 1st batch only – include NIST, Qstd, HILIC, C18, and any other pooled reference; all other batches will only need Qstd and other pooled references. Isotopes (internal standards) will also need to be thawed and spiked in all samples.
3. Make stock solution of Acetonitrile/isotope in Eppendorf tube; Per one sample = 100 µl Acetonitrile + 2.5 µl isotope. Triplicates = 20 samples = 2000 µl Acetonitrile + 50 µl isotope. Plasma sample, Qstd, and NIST are prepared the same way.
4. MaHPIC: 10 µl of samples were aliquoted into Eppendorf tubes, if possible, add water to reach 50µl of total solution. Qstd, and NIST: Pipette 50 µl sample into Eppendorf tube.
5. Pipette 100 µl of ACN:isotope stock solution to Eppendorf tube containing the sample. Keep samples on ice; let ACN crash proteins for 30 mins with a vortex every 15 mins. Centrifuge for 10 minutes @ 13.2rpm at 4 ℃ and carefully pipette the supernatant (~100 µl) into autosampler vial. You will be able to see clear separation (cloudy and clear) → pipette only the clear supernatant.
6. The orbitrap will end up with the hi-lo-lo pattern for each sample triplicate.
Chromatography Samples were analysed using a Dionex Ultimate 3000 LC coupled with High Field QExactive. Each sample was run in triplicate with 5 µl injection volume on each column. (HFQE switches between polarities without having to wait for 2 hours in between polarity switching.)
See MetabolomicsCore-E30-HFQE_Setup_V1_03102017.docx under Study Files tab for information regarding procedure for 120k resolution method with wash.

Mass spectrometry Sample were analysed using a HFQExactive with the following optimized settings;
Positive Mode:
- HESI probe with S-lens combination for ESI
- MS1 mode scanning m/z range of 85-1275
- Resolution - 120,000
- maximum number of ions collected – 1x106
- The maximum injection time - 200
- capillary temperature - 300 °C
- aux gas heater temp - 200 °C
- spray voltage – 3.5 kV
- sheath gas – 45
- auxillary gas flow – 25
- sweep gas flow – 1
- S-lens RF level – 69

Negative Mode:
- HESI probe with S-lens combination for ESI
- MS1 mode scanning m/z range of 85-1275
- Resolution - 120,000
- maximum number of ions collected – 1x106
- The maximum injection time - 200
- capillary temperature - 300 °C
- aux gas heater temp - 200 °C
- spray voltage – 3.0 kV
- sheath gas – 45
- auxiliary gas flow – 25
- sweep gas flow – 1
- S-lens RF level – 69
Data transformation Data Analysis - .raw → .cdf → apLCMS apLCMS is a set of algorithms written to work with the statistical R program. In this set of algorithms, large capacities of LCMS data can be analyzed by realigning the m/z based on certain parameters. The output of apLCMS includes retention times, m/z features that appeared in the LCMS run, and also the ion intensities of each of these m/z features for every sample. The data will be used for further data analysis.
Files were converted to .cdf using Thermo File Converter and then to apLCMS.

Quality Assurance:
1. Five standards were chosen and graphed out to view the intensity over the entire set run. The standards provide information and assurance that the plasma samples were acceptable for further analysis.
2. Total Ion intensity was used as a good indicator on whether the batch was interrupted midway or not.

Data Analysis and Quality Assurance 1. xMSanalyzer: used for data extraction and quality evaluation (https://sourceforge.net/projects/xmsanalyzer/).
All batches are ran together as a whole with xMSanalyzer (include the cdf, profile, rawprof, etc). The r script will run through multiple parameter settings. xMSanalzyer will merge different parameter settings and discard anything with a CV of higher than 50% and generate sample and quality reports. This information is included in the feature table worksheet.
Metabolite identification The associated metabolite identification files for this study contain the ComBat processed feature identification data. Metabolite annotation information can be found it the following attached files and was carried out as outlined below.
E30M99MBMmPkDaPS_08242017-c18neg-Results_MULTIPL.xlsx
E30M99MBMmPkDaPS_08242017-hilicpos-Results_MULTIPL.xlsx

Metabolite Annotation:
Annotation was preformed using xMSannotator (software under development).
Specifications:
Chemical database used for annotations: HMDB (release v3.6)
chemical_ID: HMDB ID of the matching chemical
Score_category Confidence level assigned by xMSannotator based on the the mz, retention time, intensity and adduct rules

Description of score categories: (Stage 4 of xMSannotator)
3: High confidence matches that satisfy all criteria (correlated and co-eluting ions that are in the same module and satisfy abundance ratio checks for isotopes and multiple Ms)
2: Medium confidence match4e: includes chemicals for which all above criteria are satisfied but the ions are not in the same module even though they are correlated. - This category also includes M+H matches that are enriched based on the pathway level information that builds confidence in a match if there are other high scoring matches for chemicals that are in the same KEGG pathway and are also in the same module.
1: Low confidence match: includes matches where either 2M or 3M adducts are present but no single M adduct is present.
0: No confidence match: includes matches where ions are correlated and in the same module, but the delta retention time is greater than the maximum threshold; or if the M+1 or M+2 form is present in the absence of M. This category also includes M+H matches that can not be associated with a single m/z.
Source Name Organism Variant Organism part Protocol REF Sample Name
nist Homo sapiens blood plasma Sample collection nist
q3June2014_1a Homo sapiens blood plasma Sample collection q3June2014_1a
q3June2014_1b Homo sapiens blood plasma Sample collection q3June2014_1b
2182540 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi Plasmodium knowlesi strain PK1 (A+) blood plasma Sample collection 2182540
2953189 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi Plasmodium knowlesi strain PK1 (A+) blood plasma Sample collection 2953189
2927637 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi Plasmodium knowlesi strain PK1 (A+) blood plasma Sample collection 2927637
2966992 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi Plasmodium knowlesi strain PK1 (A+) blood plasma Sample collection 2966992
2943957 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi Plasmodium knowlesi strain PK1 (A+) blood plasma Sample collection 2943957
2953096 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi Plasmodium knowlesi strain PK1 (A+) blood plasma Sample collection 2953096
2967085 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi Plasmodium knowlesi strain PK1 (A+) blood plasma Sample collection 2967085
2927560 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi Plasmodium knowlesi strain PK1 (A+) blood plasma Sample collection 2927560
2998756 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi Plasmodium knowlesi strain PK1 (A+) blood plasma Sample collection 2998756
2944050 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi Plasmodium knowlesi strain PK1 (A+) blood plasma Sample collection 2944050
2966673 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi Plasmodium knowlesi strain PK1 (A+) blood plasma Sample collection 2966673
2999105 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi Plasmodium knowlesi strain PK1 (A+) blood plasma Sample collection 2999105
2966580 NCBITAXON:Macaca mulatta;NCBITAXON:Plasmodium knowlesi Plasmodium knowlesi strain PK1 (A+) blood plasma Sample collection 2966580
q3June2014_1c Homo sapiens blood plasma Sample collection q3June2014_1c
q3June2014_1d Homo sapiens blood plasma Sample collection q3June2014_1d
nist2 Homo sapiens blood plasma Sample collection nist2

Assay  1

Assay file name: a_e30_hilicpos.txt
Technology: mass spectrometry
Platform: Exactive (Thermo Scientific)

Instrumentation

Sample Name 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 Time Point Batch run order Run order
nist Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_001 VT_161210_M260_001.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 1
nist Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_003 VT_161210_M260_003.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 3
nist Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_005 VT_161210_M260_005.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 5
q3June2014_1a Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_007 VT_161210_M260_007.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 7
q3June2014_1a Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_009 VT_161210_M260_009.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 9
q3June2014_1a Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_011 VT_161210_M260_011.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 11
q3June2014_1b Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_013 VT_161210_M260_013.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 13
q3June2014_1b Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_015 VT_161210_M260_015.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 15
q3June2014_1b Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_017 VT_161210_M260_017.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 17
2182540 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_019 VT_161210_M260_019.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 19
2182540 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_021 VT_161210_M260_021.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 21
2182540 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_023 VT_161210_M260_023.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 23
2953189 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_025 VT_161210_M260_025.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 3 1 25
2953189 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_027 VT_161210_M260_027.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 3 1 27
2953189 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_029 VT_161210_M260_029.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 3 1 29
2927637 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_031 VT_161210_M260_031.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 1 1 31
2927637 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_033 VT_161210_M260_033.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 1 1 33
2927637 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_035 VT_161210_M260_035.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 1 1 35
2966992 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_037 VT_161210_M260_037.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 5 1 37
2966992 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_039 VT_161210_M260_039.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 5 1 39
2966992 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_041 VT_161210_M260_041.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 5 1 41
2943957 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_043 VT_161210_M260_043.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 2 1 43
2943957 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_045 VT_161210_M260_045.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 2 1 45
2943957 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_047 VT_161210_M260_047.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 2 1 47
2953096 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_049 VT_161210_M260_049.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 3 1 49
2953096 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_051 VT_161210_M260_051.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 3 1 51
2953096 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_053 VT_161210_M260_053.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 3 1 53
2967085 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_055 VT_161210_M260_055.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 5 1 55
2967085 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_057 VT_161210_M260_057.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 5 1 57
2967085 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_059 VT_161210_M260_059.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 5 1 59
2927560 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_061 VT_161210_M260_061.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 1 1 61
2927560 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_063 VT_161210_M260_063.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 1 1 63
2927560 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_065 VT_161210_M260_065.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 1 1 65
2998756 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_067 VT_161210_M260_067.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv Necropsy 1 67
2998756 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_069 VT_161210_M260_069.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv Necropsy 1 69
2998756 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_071 VT_161210_M260_071.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv Necropsy 1 71
2944050 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_073 VT_161210_M260_073.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 2 1 73
2944050 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_075 VT_161210_M260_075.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 2 1 75
2944050 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_077 VT_161210_M260_077.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 2 1 77
2966673 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_079 VT_161210_M260_079.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 4 1 79
2966673 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_081 VT_161210_M260_081.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 4 1 81
2966673 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_083 VT_161210_M260_083.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 4 1 83
2999105 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_085 VT_161210_M260_085.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv Necropsy 1 85
2999105 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_087 VT_161210_M260_087.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv Necropsy 1 87
2999105 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_089 VT_161210_M260_089.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv Necropsy 1 89
2966580 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_091 VT_161210_M260_091.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 4 1 91
2966580 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_093 VT_161210_M260_093.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 4 1 93
2966580 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_095 VT_161210_M260_095.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv TimePoint 4 1 95
2182540 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_097 VT_161210_M260_097.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 97
2182540 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_099 VT_161210_M260_099.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 99
2182540 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_101 VT_161210_M260_101.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 101
q3June2014_1c Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_103 VT_161210_M260_103.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 103
q3June2014_1c Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_105 VT_161210_M260_105.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 105
q3June2014_1c Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_107 VT_161210_M260_107.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 107
q3June2014_1d Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_109 VT_161210_M260_109.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 109
q3June2014_1d Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_111 VT_161210_M260_111.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 111
q3June2014_1d Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_113 VT_161210_M260_113.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 113
nist2 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_115 VT_161210_M260_115.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 115
nist2 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_117 VT_161210_M260_117.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 117
nist2 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system XBridge BEH Amide XP (2.5 µm, 2.1 mm x 50 mm; Waters) HILIC Mass spectrometry positive 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_119 VT_161210_M260_119.cdf Data transformation Metabolite identification m_e30_hilicpos.tsv NA 1 119

Assay  2

Assay file name: a_e30_c18neg.txt
Technology: mass spectrometry
Platform: Exactive (Thermo Scientific)

Instrumentation

Sample Name 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 Time Point Batch run order Run order
nist Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_001 VT_161210_M260_001.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 1
nist Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_003 VT_161210_M260_003.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 3
nist Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_005 VT_161210_M260_005.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 5
q3June2014_1a Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_007 VT_161210_M260_007.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 7
q3June2014_1a Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_009 VT_161210_M260_009.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 9
q3June2014_1a Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_011 VT_161210_M260_011.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 11
q3June2014_1b Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_013 VT_161210_M260_013.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 13
q3June2014_1b Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_015 VT_161210_M260_015.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 15
q3June2014_1b Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_017 VT_161210_M260_017.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 17
2182540 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_019 VT_161210_M260_019.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 19
2182540 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_021 VT_161210_M260_021.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 21
2182540 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_023 VT_161210_M260_023.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 23
2953189 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_025 VT_161210_M260_025.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 3 1 25
2953189 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_027 VT_161210_M260_027.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 3 1 27
2953189 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_029 VT_161210_M260_029.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 3 1 29
2927637 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_031 VT_161210_M260_031.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 1 1 31
2927637 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_033 VT_161210_M260_033.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 1 1 33
2927637 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_035 VT_161210_M260_035.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 1 1 35
2966992 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_037 VT_161210_M260_037.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 5 1 37
2966992 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_039 VT_161210_M260_039.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 5 1 39
2966992 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_041 VT_161210_M260_041.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 5 1 41
2943957 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_043 VT_161210_M260_043.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 2 1 43
2943957 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_045 VT_161210_M260_045.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 2 1 45
2943957 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_047 VT_161210_M260_047.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 2 1 47
2953096 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_049 VT_161210_M260_049.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 3 1 49
2953096 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_051 VT_161210_M260_051.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 3 1 51
2953096 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_053 VT_161210_M260_053.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 3 1 53
2967085 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_055 VT_161210_M260_055.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 5 1 55
2967085 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_057 VT_161210_M260_057.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 5 1 57
2967085 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_059 VT_161210_M260_059.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 5 1 59
2927560 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_061 VT_161210_M260_061.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 1 1 61
2927560 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_063 VT_161210_M260_063.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 1 1 63
2927560 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_065 VT_161210_M260_065.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 1 1 65
2998756 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_067 VT_161210_M260_067.cdf Data transformation Metabolite identification m_e30_c18neg.tsv Necropsy 1 67
2998756 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_069 VT_161210_M260_069.cdf Data transformation Metabolite identification m_e30_c18neg.tsv Necropsy 1 69
2998756 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_071 VT_161210_M260_071.cdf Data transformation Metabolite identification m_e30_c18neg.tsv Necropsy 1 71
2944050 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_073 VT_161210_M260_073.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 2 1 73
2944050 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_075 VT_161210_M260_075.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 2 1 75
2944050 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_077 VT_161210_M260_077.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 2 1 77
2966673 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_079 VT_161210_M260_079.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 4 1 79
2966673 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_081 VT_161210_M260_081.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 4 1 81
2966673 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_083 VT_161210_M260_083.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 4 1 83
2999105 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_085 VT_161210_M260_085.cdf Data transformation Metabolite identification m_e30_c18neg.tsv Necropsy 1 85
2999105 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_087 VT_161210_M260_087.cdf Data transformation Metabolite identification m_e30_c18neg.tsv Necropsy 1 87
2999105 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_089 VT_161210_M260_089.cdf Data transformation Metabolite identification m_e30_c18neg.tsv Necropsy 1 89
2966580 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_091 VT_161210_M260_091.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 4 1 91
2966580 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_093 VT_161210_M260_093.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 4 1 93
2966580 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_095 VT_161210_M260_095.cdf Data transformation Metabolite identification m_e30_c18neg.tsv TimePoint 4 1 95
2182540 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_097 VT_161210_M260_097.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 97
2182540 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_099 VT_161210_M260_099.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 99
2182540 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_101 VT_161210_M260_101.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 101
q3June2014_1c Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_103 VT_161210_M260_103.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 103
q3June2014_1c Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_105 VT_161210_M260_105.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 105
q3June2014_1c Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_107 VT_161210_M260_107.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 107
q3June2014_1d Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_109 VT_161210_M260_109.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 109
q3June2014_1d Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_111 VT_161210_M260_111.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 111
q3June2014_1d Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_113 VT_161210_M260_113.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 113
nist2 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_115 VT_161210_M260_115.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 115
nist2 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_117 VT_161210_M260_117.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 117
nist2 Extraction Chromatography Thermo Scientific Dionex Ultimate 3000 HPLC system TARGA C18 (5 µm, 2.1 mm x 50 mm; Higgins Analytical) reverse phase Mass spectrometry negative 85-1275 Thermo Scientific Q Exactive HF electrospray ionization orbitrap VT_161210_M260_119 VT_161210_M260_119.cdf Data transformation Metabolite identification m_e30_c18neg.tsv NA 1 119
   Download study (FTP)  |     Download metadata    

Aspera Download Details:

List of study files   Subset

File
VT_161210_M260_006.cdf
VT_161210_M260_003.cdf
VT_161210_M260_004.cdf
VT_161210_M260_005.cdf
E30M99MBMmPkDaPS_08242017-c18neg-Results_MULTIPL.xlsx
MetabolomicsCore-E30-Data_Analysis_Quality_Control_V1_03102017.docx
a_e30_hilicpos.txt
MetabolomicsCore-E30-HFQE_Calibration_Tuning_V1_03102017.docx
MetabolomicsCore-E30-Sample_Preparations_Plasma_serum_HFQE_V1_03102017.docx
E30_MalariaCore_Metabolomics_SOP_v1.docx
E30M99MBMmPkDaPS_08242017-Analytical_Metadata.xlsx
VT_161210_M260_001.cdf
i_Investigation.txt
MaHPIC_File_Naming_Standards_21Jun2017.docx
VT_161210_M260_002.cdf
a_e30_c18neg.txt
m_e30_c18neg.tsv
E30M99MBMmPkDaPS_08242017-hilicpos-Results_MULTIPL.xlsx
MetabolomicsCore-E30-HFQE_Setup_V1_03102017.docx
i_investigation.txt
metexplore_mapping.json
VT_161210_M260_009.cdf
VT_161210_M260_008.cdf
audit
VT_161210_M260_007.cdf
VT_161210_M260_010.cdf
VT_161210_M260_014.cdf
VT_161210_M260_011.cdf
VT_161210_M260_015.cdf
VT_161210_M260_012.cdf
VT_161210_M260_013.cdf
VT_161210_M260_016.cdf
VT_161210_M260_018.cdf
VT_161210_M260_019.cdf
VT_161210_M260_017.cdf
VT_161210_M260_023.cdf
VT_161210_M260_022.cdf
VT_161210_M260_021.cdf
VT_161210_M260_020.cdf
VT_161210_M260_024.cdf
VT_161210_M260_026.cdf
VT_161210_M260_025.cdf
VT_161210_M260_027.cdf
VT_161210_M260_029.cdf
VT_161210_M260_030.cdf
VT_161210_M260_031.cdf
VT_161210_M260_028.cdf
VT_161210_M260_034.cdf
VT_161210_M260_032.cdf
VT_161210_M260_033.cdf
VT_161210_M260_035.cdf
VT_161210_M260_038.cdf
VT_161210_M260_036.cdf
VT_161210_M260_039.cdf
VT_161210_M260_037.cdf
VT_161210_M260_040.cdf
VT_161210_M260_042.cdf
__MACOSX
VT_161210_M260_041.cdf
VT_161210_M260_043.cdf
VT_161210_M260_045.cdf
VT_161210_M260_047.cdf
VT_161210_M260_046.cdf
VT_161210_M260_044.cdf
VT_161210_M260_050.cdf
VT_161210_M260_049.cdf
VT_161210_M260_051.cdf
VT_161210_M260_048.cdf
VT_161210_M260_053.cdf
VT_161210_M260_052.cdf
VT_161210_M260_055.cdf
VT_161210_M260_054.cdf
VT_161210_M260_058.cdf
VT_161210_M260_057.cdf
VT_161210_M260_059.cdf
VT_161210_M260_056.cdf
VT_161210_M260_062.cdf
VT_161210_M260_060.cdf
VT_161210_M260_061.cdf
VT_161210_M260_063.cdf
VT_161210_M260_066.cdf
VT_161210_M260_065.cdf
VT_161210_M260_064.cdf
VT_161210_M260_067.cdf
VT_161210_M260_068.cdf
VT_161210_M260_069.cdf
VT_161210_M260_070.cdf
VT_161210_M260_071.cdf
VT_161210_M260_074.cdf
VT_161210_M260_073.cdf
VT_161210_M260_075.cdf
VT_161210_M260_072.cdf
VT_161210_M260_079.cdf
VT_161210_M260_078.cdf
VT_161210_M260_077.cdf
VT_161210_M260_076.cdf
VT_161210_M260_082.cdf
VT_161210_M260_081.cdf
VT_161210_M260_080.cdf
VT_161210_M260_083.cdf
VT_161210_M260_086.cdf
VT_161210_M260_085.cdf
VT_161210_M260_087.cdf
VT_161210_M260_084.cdf
VT_161210_M260_088.cdf
VT_161210_M260_089.cdf
VT_161210_M260_090.cdf
VT_161210_M260_091.cdf
VT_161210_M260_092.cdf
VT_161210_M260_094.cdf
VT_161210_M260_093.cdf
VT_161210_M260_095.cdf
VT_161210_M260_096.cdf
VT_161210_M260_097.cdf
VT_161210_M260_099.cdf
VT_161210_M260_098.cdf
VT_161210_M260_102.cdf
VT_161210_M260_101.cdf
VT_161210_M260_103.cdf
VT_161210_M260_100.cdf
VT_161210_M260_107.cdf
VT_161210_M260_105.cdf
VT_161210_M260_104.cdf
VT_161210_M260_106.cdf
VT_161210_M260_111.cdf
VT_161210_M260_108.cdf
VT_161210_M260_110.cdf
VT_161210_M260_109.cdf
VT_161210_M260_113.cdf
VT_161210_M260_114.cdf
VT_161210_M260_112.cdf
VT_161210_M260_115.cdf
VT_161210_M260_118.cdf
VT_161210_M260_119.cdf
VT_161210_M260_116.cdf
VT_161210_M260_117.cdf
VT_161210_M260_120.cdf
m_e30_hilicpos.tsv
s_e30_samples.txt
a_e30_c18neg.txt.save
E30M99MEMmKnDaZZ_Experiment-Summary-Diagram-Supplementary_MULTIPL.pdf
E30M99MEMmKnDaZZ_Supporting-Clinical-Information_MULTIPL.pdf
README.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 OK
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)