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MTBLS673: Metabolomics Investigation of Dietary Effects on Flesh Quality in Grass Carp (Ctenopharyngodon idellus)

Abstract

BACKGROUND: The ultra-high density intensive farming model of grass carp (Ctenopharyngodon idellus) may elicit inhibite the growth, decline flesh quality and disease resistance of fish. The quality degradation and excessive fat accumulation in cultured C. idellus have long been attributed to possible alterations in the lipid metabolism of fish muscle tissues as a result of over-nutrition from artificial diets. To investigate the effects of different diets on fish muscle quality, a large-scale metabolomics study was performed on 200 tails of C. idellus.
FINDINGS: The experimental fish were divided into four test groups based on sex and diets - female artificial feed (FAF), female grass feed (FGF), male artificial feed (MAF) and male grass feed (MGF). After a 4-month rearing period, the AF group showed significantly higher total mass of muscle fat (P < 0.01), with the FAF group being the highest. Metabolomics profiling based on liquid chromatography-mass spectrometry (LC-MS) revealed distinctive patterns of clustering according to the four groups. Overall, artificial feeding was associated with higher concentrations of docosapentaenoic acid (DPA), dihomo-gamma-linolenic acid (DGLA) and arachidonic acid (ARA); whereas grass-feeding was associated with elevated n-3 unsaturated fatty acids (n-3 UFAs), such as eicosapentaenoic acid (EPA), alpha-linolenic acid (ALA) and gamma-linolenic acid (GLA). Some sex-specific markers, such as docosahexaenoic acid (DHA) was only found in male samples, with higher levels in the MAF group. Metabolic pathway analyses using both targeted (MetaboAnalyst) and untargeted (mummichog) approaches consistently revealed that the arachidonic acid metabolism and steroid hormone biosynthesis pathways are significantly different between AF and GF groups.
CONCLUSIONS: Our results suggested that grass is a better source of diet fatty acid and protein when compared to artificial feed, because it could effectively lower triglycerides in serum, reduce fat accumulation and alter lipid compositions in fish muscle by increasing the concentrations of n-3 UFAs, leading to better nutrition and health.

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 Authors: Honghao Zhao, Dapeng Li, Jianguo Xia

  Release date: 17-Aug-2018

 Status: Public

Organism(s)

Ctenopharyngodon idella

  Study Design

SNOMEDCT:Sudan grass

Fish flesh quality

RADLEX:fat deposition

untargeted metabolites

CHMO:ultra-performance liquid chromatography-mass spectrometry

CHMO:tandem mass spectrometry

  Experimental Factors

Feeding Diets

Gender

Replicate

Protocol Description
Sample collection Our feeding experiment spanned from July 8th, 2016 to October 28th, 2016. Fish in one group were fed with natural grass (GF), which included Lolium perenne, Euphrasia pectinata and Sorghum sudanense. Fish in the artificial diet group (AF), were fed an artificial diet. White muscle and gonadal tissues were taken from 250 tails per experimental group (AF/GF).

Gonads were stained routinely with hematoxylin and eosin. The sex of the grass carp was determined by the contour of the gonad and further results of the gonad tissue slice.

Based on the results of the sex determination, metabolomic analysis of muscle samples were divided into 4 test groups (n = 10): female fish of the grass feeding group (FGF), male fish of the grass feeding group (MGF), female fish of the artificial diet group (FAF), as well as male fish of the artificial diet group (MAF).
Extraction Frozen-white muscle samples were thawed slowly, where they were taken from the ultra-cold freezer (-80 °C) and placed at -20 °C for 30 min, then put on ice until the sample was completely melted. Each repetition from each experimental group was taken from 5 individuals (approximately 25 mg/sample). Samples of 5 tails were placed in an EP tube and mixed with 800 μl of an ice-cold mixture of methanol and water (1:1 ratio), with 2 steel balls added to each tube. The tissues were then broken at 60 Hz for 5 min by the TissueLyser, then 300 μl of supernatant from each tube was collected after a 10-min centrifugation at 25000 x g at 4 °C and then injected into the LC-MS system. 10 μl of each sample was combined into a new vial and used as a pool sample for quality control and analyte identification, and were acquired after every 10 tested samples.
Chromatography Chromatographic separations were performed using ultra performance liquid chromatography Ultimate 2777C (UPLC) system (Waters, UK). An ACQUITY UPLC BEH C18 column (100 mm x 2.1mm, 1.7 μm, Waters, UK) was used for the reversed phase separation. The column oven was maintained at 50 °C. The injection volume for each sample was 10 μl, and the flow rate was 0.4 ml/min. Additionally, the mobile phase consisted of solvent A (water + 0.1% formic acid) and solvent B (acetonitrile + 0.1% formic acid). Gradient elution conditions were set as follows: 0~2 min, 100% phase A; 2~11 min, 0% to 100% B; 11~13 min, 100% B; and 13~15 min, 0% to 100% A.
Mass spectrometry The eluents were introduced into a high-resolution tandem mass spectrometer SYNAPT G2-XS QTOF (Waters, UK) by electrospray ionization with capillary voltages set in the positive and negative modes to 2.0 kV and 1.0 kV, respectively. The cone voltages of both modes were 40 V. The mass spectrometry data were acquired in Centroid MSE mode. The TOF mass scan range of both simultaneous low- and high-energy mass scan functions was from 50 m/z to 1200 m/z with a scan time 0.2 s. For the MS/MS detection, all precursors were fragmented using 20 - 40 eV. During the acquisition, the mass spectrometry signal was acquired every 3 s to calibrate the mass accuracy.
Data transformation The peak intensity tables of detected features were inputted into the MetaboAnalyst 4.0 (http://www.metaboanalyst.ca/) 'Statistical Analysis' module for univariate and multivariate data analysis[1]. The input data were normalized by a pooled sample (quality control, QC) from the 2 experimental groups. Meanwhile, the log transformation and autoscaling were also used in data normalization procedures.

Ref:
[1] Chong J, Soufan O, Li C, Caraus I, Li S, Bourque G, Wishart DS, Xia J. MetaboAnalyst 4.0: towards more transparent and integrative metabolomics analysis. Nucleic Acids Res. 2018 Jul 2;46(W1):W486-W494. doi:10.1093/nar/gky310. PMID:29762782
Metabolite identification For qualitative and quantitative metabolomics, raw data were processed using Progenesis QI software (Nonlinear Dynamics, 2017, version: 2.2, Waters, MA, US). First, data were cropped to remove external standards. Masses were detected, and the chromatogram for each mass was built using the Centroid mass detector and Chromatogram builder, respectively. Smoothed data were then deconvoluted using a noise amplitude algorithm and deisotoped. The conditions for chromatographic alignment were 0.01 m/z tolerance and 0.1 min RT-tolerance. Finally, sodium and ammonium adducts search was performed prior to exporting the data to Excel for post-processing. The compound identification list, which contained the molecular weight, compound name, statistical scores, and other information to show the result of the identifications was exported as an excel file (.csv).

To verify and confirm compound identifications, the METLIN batch Metabolite Search Database (http://metlin.scripps.edu/), Kyoto Encyclopedia of Genes and Genomes (http://www.genome.jp/kegg/), Human Metabolite Database (http://www.hmdb.ca/) and ChemSpider (http://www.chemspider.com/) databases were used by comparing molecular weights and MOL files. The molecular and structural formulas of the candidate compounds were retrieved by the comparison and then confirmed by MS/MS scans for the characteristic ions and fragmentation patterns of the metabolites.
Source Name Organism Organism part Protocol REF Sample Name Feeding Diets Gender
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection QC_1 QC Pooled Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection QC_2 QC Pooled Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection QC_3 QC Pooled Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection QC_4 QC Pooled Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection QC_5 QC Pooled Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection QC_16 QC Pooled Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection QC_27 QC Pooled Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection QC_28 QC Pooled Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection QC_29 QC Pooled Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection AF_6 Artificial Feed Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection AF_8 Artificial Feed Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection AF_10 Artificial Feed Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection AF_12 Artificial Feed Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection AF_14 Artificial Feed Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection AF_17 Artificial Feed Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection AF_19 Artificial Feed Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection AF_21 Artificial Feed Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection AF_23 Artificial Feed Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection AF_25 Artificial Feed Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection GF_7 Grass Feed Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection GF_9 Grass Feed Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection GF_11 Grass Feed Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection GF_13 Grass Feed Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection GF_15 Grass Feed Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection GF_18 Grass Feed Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection GF_20 Grass Feed Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection GF_22 Grass Feed Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection GF_24 Grass Feed Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection GF_26 Grass Feed Female
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MQC_1 QC Pooled Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MQC_2 QC Pooled Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MQC_3 QC Pooled Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MQC_4 QC Pooled Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MQC_5 QC Pooled Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MQC_16 QC Pooled Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MQC_27 QC Pooled Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MQC_28 QC Pooled Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MQC_29 QC Pooled Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MAF_6 Artificial Feed Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MAF_8 Artificial Feed Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MAF_10 Artificial Feed Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MAF_12 Artificial Feed Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MAF_14 Artificial Feed Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MAF_17 Artificial Feed Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MAF_19 Artificial Feed Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MAF_21 Artificial Feed Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MAF_23 Artificial Feed Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MAF_25 Artificial Feed Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MGF_7 Grass Feed Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MGF_9 Grass Feed Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MGF_11 Grass Feed Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MGF_13 Grass Feed Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MGF_15 Grass Feed Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MGF_18 Grass Feed Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MGF_20 Grass Feed Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MGF_22 Grass Feed Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MGF_24 Grass Feed Male
Ctenopharyngodon idellus Ctenopharyngodon idella skeletal muscle organ Sample collection MGF_26 Grass Feed Male

Assay  1

Assay file name: a_mtbls673_female_mass_spectrometry.txt
Technology: mass spectrometry
Platform: SYNAPT G2-XS QTOF (Waters, UK)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Autosampler model 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
QC_1 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight QC_1 20170223_QC_11_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
QC_2 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight QC_2 20170223_QC_12_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
QC_3 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight QC_3 20170223_QC_13_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
QC_4 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight QC_4 20170223_QC_14_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
QC_5 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight QC_5 20170223_QC_10_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
QC_16 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight QC_16 20170223_QC_06_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
QC_27 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight QC_27 20170223_QC_07_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
QC_28 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight QC_28 20170223_QC_08_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
QC_29 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight QC_29 20170223_QC_09_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
AF_6 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight AF_6 P1607410001-5_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
AF_8 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight AF_8 P1607410006-10_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
AF_10 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight AF_10 P16074100011-15_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
AF_12 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight AF_12 P16074100016-20_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
AF_14 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight AF_14 P16074100021-25_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
AF_17 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight AF_17 P16074100026-30_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
AF_19 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight AF_19 P16074100031-35_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
AF_21 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight AF_21 P16074100036-40_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
AF_23 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight AF_23 P16074100041-45_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
AF_25 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight AF_25 P16074100046-50_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
GF_7 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight GF_7 P16074100051-55_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
GF_9 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight GF_9 P16074100056-60_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
GF_11 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight GF_11 P16074100061-65_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
GF_13 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight GF_13 P16074100066-70_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
GF_15 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight GF_15 P16074100071-75_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
GF_18 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight GF_18 P16074100076-80_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
GF_20 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight GF_20 P16074100081-85_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
GF_22 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight GF_22 P16074100086-90_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
GF_24 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight GF_24 P16074100091-95_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv
GF_26 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight GF_26 P16074100096-100_POS.raw Data transformation Female-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_female_mass_spectrometry_v2_maf.tsv

Assay  2

Assay file name: a_mtbls673_male_mass_spectrometry.txt
Technology: mass spectrometry
Platform: SYNAPT G2-XS QTOF (Waters, UK)

Instrumentation

Sample Name Protocol REF Post Extraction Derivatization Extract Name Protocol REF Chromatography Instrument Autosampler model 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
MQC_1 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MQC_1 20170328_QC_11_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MQC_2 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MQC_2 20170328_QC_12_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MQC_3 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MQC_3 20170328_QC_13_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MQC_4 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MQC_4 20170328_QC_14_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MQC_5 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MQC_5 20170328_QC_10_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MQC_16 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MQC_16 20170328_QC_06_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MQC_27 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MQC_27 20170328_QC_07_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MQC_28 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MQC_28 20170328_QC_08_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MQC_29 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MQC_29 20170328_QC_09_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MAF_6 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MAF_6 P1701250001-5_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MAF_8 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MAF_8 P1701250006-10_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MAF_10 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MAF_10 P1701250011-15_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MAF_12 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MAF_12 P1701250016-20_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MAF_14 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MAF_14 P1701250021-25_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MAF_17 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MAF_17 P1701250026-30_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MAF_19 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MAF_19 P1701250031-35_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MAF_21 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MAF_21 P1701250036-40_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MAF_23 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MAF_23 P1701250041-45_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MAF_25 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MAF_25 P1701250046-50_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MGF_7 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MGF_7 P1701250052-56_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MGF_9 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MGF_9 P1701250057-61_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MGF_11 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MGF_11 P1701250062-66_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MGF_13 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MGF_13 P1701250067-71_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MGF_15 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MGF_15 P1701250072-76_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MGF_18 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MGF_18 P1701250077-81_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MGF_20 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MGF_20 P1701250082-86_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MGF_22 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MGF_22 P1701250087-91_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MGF_24 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MGF_24 P1701250092-96_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
MGF_26 Extraction 800 μl methanol/ water (1:1 ratio) none Chromatography Waters ACQUITY UPLC system Waters 2777C Sample Manager ACQUITY UPLC BEH C18 (1.7 µm, 2.1 mm x 100 mm; Waters) reverse phase Mass spectrometry positive 50-1200 Waters Xevo G2-XS QTof electrospray ionization quadrupole time-of-flight MGF_26 P1701250097-101_POS.raw Data transformation Male-Metabolism-data_normalized.csv Metabolite identification m_mtbls673_male_mass_spectrometry_v2_maf.tsv
   Download study (FTP)  |     Download metadata    

Aspera Download Details:

List of study files   Subset

File
audit
i_Investigation.txt
20170328_QC_06_POS.raw
s_mtbls673.txt
Female-Metabolism-data_normalized.csv
metexplore_mapping.json
Female-Pos-Raw Data.zip
20170223_QC_06_POS.raw
20170328_QC_07_POS.raw
a_mtbls673_female_mass_spectrometry.txt
Female-metabolite Intensity.csv
20170223_QC_07_POS.raw
20170328_QC_08_POS.raw
20170328_QC_09_POS.raw
a_mtbls673_male_mass_spectrometry.txt
20170328_QC_10_POS.raw
20170328_QC_11_POS.raw
20170328_QC_12_POS.raw
20170328_QC_13_POS.raw
20170328_QC_14_POS.raw
P1701250001-5_POS.raw
P1701250006-10_POS.raw
P1701250011-15_POS.raw
P1701250016-20_POS.raw
P1701250021-25_POS.raw
P1701250026-30_POS.raw
P1701250031-35_POS.raw
P1701250036-40_POS.raw
P1701250041-45_POS.raw
P1701250046-50_POS.raw
P1701250052-56_POS.raw
P1701250057-61_POS.raw
P1701250062-66_POS.raw
P1701250067-71_POS.raw
P1701250072-76_POS.raw
P1701250077-81_POS.raw
P1701250082-86_POS.raw
P1701250087-91_POS.raw
P1701250092-96_POS.raw
P1701250097-101_POS.raw
20170223_QC_08_POS.raw
20170223_QC_09_POS.raw
20170223_QC_10_POS.raw
20170223_QC_11_POS.raw
20170223_QC_12_POS.raw
20170223_QC_13_POS.raw
20170223_QC_14_POS.raw
P1607410001-5_POS.raw
P1607410006-10_POS.raw
P16074100011-15_POS.raw
P16074100016-20_POS.raw
P16074100021-25_POS.raw
P16074100026-30_POS.raw
P16074100031-35_POS.raw
P16074100036-40_POS.raw
P16074100041-45_POS.raw
P16074100046-50_POS.raw
P16074100051-55_POS.raw
P16074100056-60_POS.raw
P16074100061-65_POS.raw
P16074100066-70_POS.raw
P16074100071-75_POS.raw
P16074100076-80_POS.raw
P16074100081-85_POS.raw
P16074100086-90_POS.raw
P16074100091-95_POS.raw
P16074100096-100_POS.raw
Female-Pos-Raw Data.rar
Male-Pos-Raw Data.rar
Male-Metabolism-data_normalized.csv
m_mtbls673_female_mass_spectrometry_v2_maf.tsv
m_mtbls673_male_mass_spectrometry_v2_maf.tsv

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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 OK
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 OK
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)