MTBLS319: Metabolic analysis of the response of Pseudomonas putida DOT-T1E strains to toluene using Fourier transform infrared spectroscopy and gas chromatography mass spectrometry

Abstract

To elucidate any observable metabolic alterations during interactions of several strains of Pseudomonas putida (DOT-T1E, and its mutants DOT-T1E-PS28 and DOT-T1E-18) with the aromatic hydrocarbon toluene, metabolomic approaches were employed. Initially, Fourier-transform infrared (FT-IR) spectroscopy, which provided a rapid, high-throughput metabolic fingerprint of P. putida strains, was used to investigate any phenotypic changes resulting from exposure to toluene. Principal component discriminant function analysis (PC-DFA) allowed the differentiation between different conditions of toluene on bacterial cells, which indicated phenotypic changes associated with the presence of the solvent within the cell. Examination of PC-DFA loading plots suggested that the protein and fatty acids groups were responsible for discrimination of responses by P. putida strains to toluene. To identify metabolites of interest, the polar extracts of P. putida cells were analysed using gas chromatography-mass spectrometry (GC-MS) and 15 metabolites of P. putida central metabolic pathways were detected. Multi-block principal component analysis (MB-PCA) indicated that P. putida cultures challenged with toluene were differentially clustered away from the non-challenged cells. Investigation of MB-PCA loading plots and N-way ANOVA for condition | strain×time blocking (dosage of toluene) suggested ornithine as the most significant compound that increased upon solvent exposure. Ornithine presents itself as a major feature which may have important functions in toluene stress tolerance mechanisms.

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 Authors: Ali Sayqal, Yun Xu, Drupad Trivedi, Najla AlMasoud, David Ellis, Howbeer Muhamadali, Nicholas Rattray, Carole Webb, Royston Goodacre

  Release date: 23-Aug-2016

 Status: Public

Organism(s)

Pseudomonas putida

  Study Design

NCBITAXON:Bacteria

CHEBI:toluene

CHMO:gas chromatography-mass spectrometry

untargeted metabolites

  Experimental Factors

Gene knockout

Stress

Time

Protocol Description
Sample collection 1. Bacterial strains and culture medium
Three strains of P. putida were chosen for this study to investigate the response of bacteria to toluene stress, sourced from the Juan Luis Ramos lab (Consejo Superior de Investigaciones Cientificas, Estacion Experimental del Zaidin, Department of Biochemistry and Molecular and Cellular Biology of Plants, Granada, Spain, http://www.eez.csic.es/?q=en/node/51). Nutrient agar (NA) and Lysogeny broth (LB) were used for cultivation of bacteria. NA was prepared as follows: peptone 5 g/l, beef extract 3 g/l, sodium chloride 8 g/l, 12 g/l of agar no. 2. LB medium contained: tryptone 10 g/l (Formedia, Hunstanton,UK), yeast extract 5 g/l (USP, Cleveland, USA) and NaCl 10 g/l.

2. Cultivation of bacteria and culture conditions
P. putida DOT-T1E strains were sub-cultured in triplicate on agar plates in order to obtain pure single colonies. Cells were grown in LB and the cultures were incubated overnight with horizontal shaking in an orbital incubator (Infors HT Ltd, UK) at 30 °C and 200 rpm.

3. Growth in response to toluene, sample collection and analysis
P. putida cells were incubated in an orbital shaker for 1 h at 30 °C and 200 rpm. At this point, cultures were divided into two groups: one was kept as a control and the other exposed to toluene supplied as gas phase via an evaporation tube (to avoid direct contact with the culture) containing 100 µl of toluene for 30 min. The culture flasks containing 50 ml of LB medium were sealed with Suba-Seal to prevent toluene leakage and then incubated for an additional 4 h. The concentration of toluene in the flask was approximately 12.5 mM (0.125% (v/v)) under these culture conditions. Once cell cultures reached the mid-log phase, the cultures were split into two halves; to one 0.1% (v/v) toluene was added and the other was kept as control, and incubated for additional 7 h. The tested concentration of toluene is below the minimum inhibitory concentrations (MICs) which are 5, 0.8 and 0.7% (v/v) for DOT-T1E, DOT-T1E-PS28 and DOT-T1E-18 respectively.

4.Sample collection and metabolic quenching
Samples were collected as 15 ml aliquots at several time points (0, 10 and 60 min) in the absence and presence of different toluene conditions (0 min refer to the point immediately before the addition of toluene shock). The metabolic activity of the collected samples were immediately quenched by adding 30 ml of cold (-50 °C) 60% methanol followed by centrifugation at 3000 ×g for 10 min at 1 °C. After the centrifugation the supernatant was discarded, while the cell pellets were stored at -80 °C prior to metabolite extraction [1].

Ref:
[1] Winder CL, Dunn WB, Schuler S, Broadhurst D, Jarvis R, Stephens GM, Goodacre R. Global metabolic profiling of Escherichia coli cultures: an evaluation of methods for quenching and extraction of intracellular metabolites. Anal Chem. 2008 Apr 15;80(8):2939-48. doi: 10.1021/ac7023409.
Extraction A 750 µl aliquot of 80% cold (-20 °C) methanol was added to the biomass and then transferred into a 2 ml Eppendorf tube, followed by three freeze-thaw cycle to extract the intracellular polar metabolites into the polar phase. The samples were then pelleted by centrifugation (13500 ×g, 3 min, 4 °C) and the supernatant stored on dry ice. This procedure was undertaken twice on the cell pellets and both extracts were combined and kept on dry ice. A 1400 µl aliquot of intracellular extracts were normalised according to OD660, followed by the preparation of a quality control (QC) sample [1][2]. The QC sample was prepared by transferring 100 µl sample into a 15 ml centrifuge tube. Internal standard solution (0.2 mg ml-1 succinic-d4, 0.2 mg ml-1 benzoic-d5 acid, 0.2 mg ml-1 lysine-d4, and acid 0.2 mg mL-1 glycine-d5) was added (100 µl) to all samples. The samples were then dried for 16 h in a speed vacuum concentrator (concentrator 5301; Eppendorf, Cambridge, UK), and stored at -80 °C prior to GC-MS analysis.

Ref:
[1] Dunn WB, Broadhurst D, Begley P, Zelena E, Francis-McIntyre S, Anderson N, Brown M, Knowles JD, Halsall A, Haselden JN, Nicholls AW, Wilson ID, Kell DB, Goodacre R; Human Serum Metabolome (HUSERMET) Consortium. Procedures for large-scale metabolic profiling of serum and plasma using gas chromatography and liquid chromatography coupled to mass spectrometry. Nat Protoc. 2011 Jun ;6(7):1060-83. doi: 10.1038/nprot.2011.335.
[2] Fiehn O, Wohlgemuth G, Scholz M, Kind T, Lee DY, Lu Y, Moon S, Nikolau B. Quality control for plant metabolomics: reporting MSI-compliant studies. Plant J. 2008 Feb;53(4):691-704. doi: 10.1111/j.1365-313X.2007.03387.x.
Chromatography Metabolite samples were removed from -80 °C storage and re-dried for 3 h in a concentrator prior to derivatisation, in order to remove any moisture absorbed by the sample during thawing, which could interfere with derivatisation process. Samples were derivatised for GC-MS following a two stage process as described previously [1]. Briefly, 50 µl O-methylhdroxylamine hydrochloride solution (20 mg/ml-1 in pyridine) was added to all samples. The samples were then heated using a heating block at 65 °C for 40 min followed by addition of 50 µl of MSTFA (N-methyl-trimethylsilyltrifluoroacetamide) and then heated for 40 min. An aliquot (20 µl) of retention index solution (C10/CH12/C15/C19/C22 n-alkanes) was added for chromatographic alignment.
The gas chromatography time-of-flight mass spectrometry (GC-TOF-MS) method was used to analyse the derivatised samples in a random order. The instrument was operated using an Agilent 6890 GC instrument linked to a LECO Pegasus III TOF mass spectrometer (Leco, St. Joseph, MI, USA), as described previously [2][3] which follows metabolomic standards initiative (MSI) guidelines [4]. QC samples were employed prior to statistical analysis as described from previous report [1], in order to provide quality assurance of the data by the evaluation and removal of mass features that exhibit high deviation within the QC samples.

Ref:
[1] Wedge DC, Allwood JW, Dunn W, Vaughan AA, Simpson K, Brown M, Priest L, Blackhall FH, Whetton AD, Dive C, Goodacre R. Is serum or plasma more appropriate for intersubject comparisons in metabolomic studies? An assessment in patients with small-cell lung cancer. Anal Chem. 2011 Sep ;83(17):6689-97. doi: 10.1021/ac2012224.
[2] Begley P, Francis-McIntyre S, Dunn WB, Broadhurst DI, Halsall A, Tseng A, Knowles J; HUSERMET Consortium, Goodacre R, Kell DB. Development and performance of a gas chromatography-time-of-flight mass spectrometry analysis for large-scale nontargeted metabolomic studies of human serum. Anal Chem. 2009 Aug 15;81(16):7038-46. doi: 10.1021/ac9011599.
[3] Dunn WB, Broadhurst D, Begley P, Zelena E, Francis-McIntyre S, Anderson N, Brown M, Knowles JD, Halsall A, Haselden JN, Nicholls AW, Wilson ID, Kell DB, Goodacre R; Human Serum Metabolome (HUSERMET) Consortium. Procedures for large-scale metabolic profiling of serum and plasma using gas chromatography and liquid chromatography coupled to mass spectrometry. Nat Protoc. 2011 Jun ;6(7):1060-83. doi: 10.1038/nprot.2011.335.
[4] Sumner LW, Urbanczyk-Wochniak E, Broeckling CD. Metabolomics data analysis, visualization, and integration. Methods Mol Biol. 2007;406:409-36. PMID:18287705
Mass spectrometry The Agilent 6890 GC instrument linked to a LECO Pegasus III TOF mass spectrometer (Leco, St. Joseph, MI, USA) was used as previously described [1][2]. The mass spectrometer source was operated at a temperature of 250 °C in electron ionization (EI) mode, with an electron energy of 70 eV and the detector operated in the range 1400–1800 V.

Ref:
[1] Begley P, Francis-McIntyre S, Dunn WB, Broadhurst DI, Halsall A, Tseng A, Knowles J; HUSERMET Consortium, Goodacre R, Kell DB. Development and performance of a gas chromatography-time-of-flight mass spectrometry analysis for large-scale nontargeted metabolomic studies of human serum. Anal Chem. 2009 Aug 15;81(16):7038-46. doi: 10.1021/ac9011599.
[2] Dunn WB, Broadhurst D, Begley P, Zelena E, Francis-McIntyre S, Anderson N, Brown M, Knowles JD, Halsall A, Haselden JN, Nicholls AW, Wilson ID, Kell DB, Goodacre R; Human Serum Metabolome (HUSERMET) Consortium. Procedures for large-scale metabolic profiling of serum and plasma using gas chromatography and liquid chromatography coupled to mass spectrometry. Nat Protoc. 2011 Jun ;6(7):1060-83. doi:10.1038/nprot.2011.335.
Data transformation Raw data processing was undertaken using LECO ChromaTOF v3.26 in order to construct a data matrix of metabolite peak vs. sample and infilled with peak areas for metabolites that were detected. A reference database was prepared that contained retention times, quant mass, peak area, retention index value and peak number related to each peak by analysing QC samples. All data collected in this study were analysed on Matlab version 2014a (Mathworks, Natick, MA).
Metabolite identification The identification of analytes was based on both spectral similarity and matched with retention indices. In-house library as well as NIST library was used for identification, and we followed MSI guidelines for metabolite identification [1].

Ref:
[1] Sumner LW, Urbanczyk-Wochniak E, Broeckling CD. Metabolomics data analysis, visualization, and integration. Methods Mol Biol. 2007;406:409-36. PMID:18287705
Source Name Organism Variant Organism part Protocol REF Sample Name Time Unit Stress Gene knockout
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 1 0 minute Control wild type genotype
B12 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 2 60 minute Control wild type genotype
B13 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 3 10 minute Gas toluene mutant strain
B14 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 4 60 minute Control mutant strain
B15 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 5 10 minute Toluene liquid mutant strain
B16 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 6 10 minute Gas toluene and liquid mutant strain
B17 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 7 60 minute Control mutant strain
B18 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 8 10 minute Toluene liquid mutant strain
B19 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 9 60 minute Control mutant strain
B110 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 10 60 minute Control mutant strain
B111 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 11 60 minute Toluene liquid wild type genotype
B112 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 12 60 minute Gas toluene and liquid mutant strain
B113 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 13 60 minute Gas toluene wild type genotype
B114 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 14 10 minute Gas toluene and liquid wild type genotype
B115 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 15 10 minute Toluene liquid mutant strain
B116 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 16 10 minute Gas toluene wild type genotype
B117 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 17 10 minute Gas toluene and liquid wild type genotype
B118 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 18 60 minute Gas toluene and liquid mutant strain
B119 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 19 10 minute Gas toluene and liquid mutant strain
B120 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 20 10 minute Gas toluene mutant strain
B121 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 21 0 minute Control mutant strain
B122 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 22 60 minute Gas toluene and liquid mutant strain
B123 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 23 0 minute Gas toluene mutant strain
B124 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 24 0 minute Control mutant strain
B125 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 25 60 minute Control wild type genotype
B126 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 26 0 minute Control mutant strain
B127 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 27 10 minute Toluene liquid wild type genotype
B128 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 28 60 minute Gas toluene wild type genotype
B129 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 29 60 minute Gas toluene and liquid mutant strain
B130 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 30 10 minute Gas toluene mutant strain
B131 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 31 10 minute Control mutant strain
B132 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 32 60 minute Gas toluene wild type genotype
B133 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 33 0 minute Gas toluene wild type genotype
B134 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 34 0 minute Gas toluene mutant strain
B135 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 35 60 minute Toluene liquid wild type genotype
B136 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 36 10 minute Gas toluene wild type genotype
B137 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 37 10 minute Toluene liquid mutant strain
B138 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 38 60 minute Toluene liquid mutant strain
B139 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 39 10 minute Control wild type genotype
B140 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 40 0 minute Control mutant strain
B21 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 41 10 minute Toluene liquid mutant strain
B22 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 42 10 minute Toluene liquid mutant strain
B23 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 43 10 minute Toluene liquid wild type genotype
B24 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 44 60 minute Gas toluene mutant strain
B25 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 45 0 minute Gas toluene mutant strain
B26 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 46 0 minute Gas toluene wild type genotype
B27 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 47 10 minute Toluene liquid wild type genotype
B28 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 48 10 minute Gas toluene mutant strain
B29 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 49 10 minute Control mutant strain
B210 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 50 60 minute Gas toluene and liquid wild type genotype
B211 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 51 10 minute Gas toluene mutant strain
B212 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 52 60 minute Control mutant strain
B213 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 53 60 minute Toluene liquid wild type genotype
B214 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 54 60 minute Toluene liquid mutant strain
B215 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 55 60 minute Toluene liquid mutant strain
B216 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 56 10 minute Control mutant strain
B217 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 57 0 minute Gas toluene mutant strain
B218 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 58 60 minute Gas toluene and liquid mutant strain
B219 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 59 60 minute Toluene liquid mutant strain
B220 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 60 10 minute Gas toluene mutant strain
B221 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 61 0 minute Control mutant strain
B222 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 62 60 minute Gas toluene mutant strain
B223 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 63 60 minute Gas toluene wild type genotype
B224 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 64 60 minute Gas toluene mutant strain
B225 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 65 10 minute Toluene liquid mutant strain
B226 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 66 0 minute Gas toluene mutant strain
B227 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 67 60 minute Toluene liquid wild type genotype
B228 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 68 10 minute Control mutant strain
B229 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 69 0 minute Gas toluene wild type genotype
B230 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 70 10 minute Gas toluene mutant strain
B231 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 71 60 minute Toluene liquid mutant strain
B232 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 72 10 minute Control wild type genotype
B233 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 73 10 minute Gas toluene and liquid wild type genotype
B234 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 74 60 minute Gas toluene mutant strain
B235 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 75 0 minute Gas toluene mutant strain
B236 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 76 10 minute Control mutant strain
B237 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 77 10 minute Gas toluene and liquid mutant strain
B238 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 78 60 minute Control mutant strain
B239 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 79 10 minute Control mutant strain
B240 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 80 10 minute Control wild type genotype
B31 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 81 60 minute Gas toluene and liquid mutant strain
B32 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 82 60 minute Gas toluene and liquid mutant strain
B33 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 83 60 minute Gas toluene and liquid wild type genotype
B34 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 84 10 minute Gas toluene and liquid mutant strain
B35 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 85 60 minute Control mutant strain
B36 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 86 60 minute Gas toluene and liquid wild type genotype
B37 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 87 60 minute Gas toluene and liquid mutant strain
B38 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 88 10 minute Toluene liquid wild type genotype
B39 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 89 60 minute Toluene liquid mutant strain
B310 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 90 60 minute Control mutant strain
B311 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 91 10 minute Gas toluene wild type genotype
B312 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 92 10 minute Gas toluene and liquid mutant strain
B313 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 93 60 minute Gas toluene mutant strain
B314 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 94 10 minute Gas toluene and liquid mutant strain
B315 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 95 10 minute Toluene liquid mutant strain
B316 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 96 0 minute Control mutant strain
B317 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 97 10 minute Gas toluene and liquid mutant strain
B318 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 98 60 minute Toluene liquid mutant strain
B319 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 99 0 minute Control mutant strain
B320 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 100 60 minute Control wild type genotype
B321 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 101 60 minute Gas toluene mutant strain
B322 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 102 10 minute Gas toluene and liquid mutant strain
B323 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 103 0 minute Gas toluene mutant strain
B324 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 104 10 minute Control wild type genotype
B325 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 105 10 minute Gas toluene and liquid wild type genotype
B326 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 106 60 minute Gas toluene mutant strain
B327 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 107 10 minute Gas toluene wild type genotype
B328 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 108 60 minute Toluene liquid mutant strain
B329 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 109 0 minute Gas toluene wild type genotype
B330 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 110 0 minute Gas toluene mutant strain
B331 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 111 0 minute Control mutant strain
B332 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 112 60 minute Gas toluene mutant strain
B333 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 113 60 minute Gas toluene and liquid wild type genotype
B334 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 114 60 minute Control wild type genotype
B335 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 115 0 minute Control wild type genotype
B336 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 116 10 minute Gas toluene mutant strain
B337 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 117 10 minute Control mutant strain
B338 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 118 0 minute Control wild type genotype
B339 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 119 10 minute Control mutant strain
B34 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection 120 0 minute Control wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype
B11 Pseudomonas putida Pseudomonas putida DOT-T1E whole organism Sample collection QC Sample QC Sample QC Sample wild type genotype

Assay 

Assay file name: a_toluene_exp_metabolite_profiling_mass_spectrometry.txt
Measurement: metabolite profiling
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
1 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 1 1_1.cdf Data transformation normalised to Glycine d5 1_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
2 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 2 2_1.cdf Data transformation normalised to Glycine d5 2_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
3 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 3 3_1.cdf Data transformation normalised to Glycine d5 3_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
4 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 4 4_1.cdf Data transformation normalised to Glycine d5 4_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
5 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 5 5_1.cdf Data transformation normalised to Glycine d5 5_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
6 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 6 6_1.cdf Data transformation normalised to Glycine d5 6_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
7 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 7 7_1.cdf Data transformation normalised to Glycine d5 7_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
8 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 8 8_1.cdf Data transformation normalised to Glycine d5 8_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
9 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 9 9_1.cdf Data transformation normalised to Glycine d5 9_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
10 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 10 10_1.cdf Data transformation normalised to Glycine d5 10_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
11 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 11 11_1.cdf Data transformation normalised to Glycine d5 11_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
12 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 12 12_1.cdf Data transformation normalised to Glycine d5 12_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
13 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 13 13_1.cdf Data transformation normalised to Glycine d5 13_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
14 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 14 14_1.cdf Data transformation normalised to Glycine d5 14_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
15 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 15 15_1.cdf Data transformation normalised to Glycine d5 15_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
16 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 16 16_1.cdf Data transformation normalised to Glycine d5 16_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
17 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 17 17_1.cdf Data transformation normalised to Glycine d5 17_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
18 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 18 18_1.cdf Data transformation normalised to Glycine d5 18_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
19 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 19 19_1.cdf Data transformation normalised to Glycine d5 19_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
20 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 20 20_1.cdf Data transformation normalised to Glycine d5 20_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
21 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 21 21_1.cdf Data transformation normalised to Glycine d5 21_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
22 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 22 22_1.cdf Data transformation normalised to Glycine d5 22_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
23 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 23 23_1.cdf Data transformation normalised to Glycine d5 23_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
24 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 24 24_1.cdf Data transformation normalised to Glycine d5 24_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
25 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 25 25_1.cdf Data transformation normalised to Glycine d5 25_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
26 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 26 26_1.cdf Data transformation normalised to Glycine d5 26_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
27 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 27 27_1.cdf Data transformation normalised to Glycine d5 27_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
28 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 28 28_1.cdf Data transformation normalised to Glycine d5 28_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
29 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 29 29_1.cdf Data transformation normalised to Glycine d5 29_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
30 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 30 30_1.cdf Data transformation normalised to Glycine d5 30_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
31 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 31 31_1.cdf Data transformation normalised to Glycine d5 31_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
32 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 32 32_1.cdf Data transformation normalised to Glycine d5 32_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
33 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 33 33_1.cdf Data transformation normalised to Glycine d5 33_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
34 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 34 34_1.cdf Data transformation normalised to Glycine d5 34_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
35 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 35 35_1.cdf Data transformation normalised to Glycine d5 35_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
36 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 36 36_1.cdf Data transformation normalised to Glycine d5 36_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
37 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 37 37_1.cdf Data transformation normalised to Glycine d5 37_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
38 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 38 38_1.cdf Data transformation normalised to Glycine d5 38_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
39 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 39 39_1.cdf Data transformation normalised to Glycine d5 39_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
40 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 40 40_1.cdf Data transformation normalised to Glycine d5 40_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
41 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 41 41_1.cdf Data transformation normalised to Glycine d5 41_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
42 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 42 42_1.cdf Data transformation normalised to Glycine d5 42_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
43 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 43 43_1.cdf Data transformation normalised to Glycine d5 43_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
44 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 44 44_1.cdf Data transformation normalised to Glycine d5 44_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
45 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 45 45_1.cdf Data transformation normalised to Glycine d5 45_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
46 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 46 46_1.cdf Data transformation normalised to Glycine d5 46_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
47 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 47 47_1.cdf Data transformation normalised to Glycine d5 47_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
48 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 48 48_1.cdf Data transformation normalised to Glycine d5 48_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
49 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 49 49_1.cdf Data transformation normalised to Glycine d5 49_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
50 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 50 50_1.cdf Data transformation normalised to Glycine d5 50_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
51 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 51 51_1.cdf Data transformation normalised to Glycine d5 51_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
52 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 52 52_1.cdf Data transformation normalised to Glycine d5 52_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
53 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 53 53_1.cdf Data transformation normalised to Glycine d5 53_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
54 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 54 54_1.cdf Data transformation normalised to Glycine d5 54_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
55 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 55 55_1.cdf Data transformation normalised to Glycine d5 55_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
56 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 56 56_1.cdf Data transformation normalised to Glycine d5 56_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
57 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 57 57_1.cdf Data transformation normalised to Glycine d5 57_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
58 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 58 58_1.cdf Data transformation normalised to Glycine d5 58_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
59 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 59 59_1.cdf Data transformation normalised to Glycine d5 59_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
60 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 60 60_1.cdf Data transformation normalised to Glycine d5 60_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
61 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 61 61_1.cdf Data transformation normalised to Glycine d5 61_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
62 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 62 62_1.cdf Data transformation normalised to Glycine d5 62_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
63 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 63 63_1.cdf Data transformation normalised to Glycine d5 63_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
64 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 64 64_1.cdf Data transformation normalised to Glycine d5 64_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
65 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 65 65_1.cdf Data transformation normalised to Glycine d5 65_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
66 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 66 66_1.cdf Data transformation normalised to Glycine d5 66_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
67 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 67 67_1.cdf Data transformation normalised to Glycine d5 67_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
68 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 68 68_1.cdf Data transformation normalised to Glycine d5 68_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
69 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 69 69_1.cdf Data transformation normalised to Glycine d5 69_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
70 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 70 70_1.cdf Data transformation normalised to Glycine d5 70_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
71 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 71 71_1.cdf Data transformation normalised to Glycine d5 71_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
72 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 72 72_1.cdf Data transformation normalised to Glycine d5 72_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
73 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 73 73_1.cdf Data transformation normalised to Glycine d5 73_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
74 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 74 74_1.cdf Data transformation normalised to Glycine d5 74_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
75 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 75 75_1.cdf Data transformation normalised to Glycine d5 75_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
76 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 76 76_1.cdf Data transformation normalised to Glycine d5 76_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
77 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 77 77_1.cdf Data transformation normalised to Glycine d5 77_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
78 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 78 78_1.cdf Data transformation normalised to Glycine d5 78_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
79 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 79 79_1.cdf Data transformation normalised to Glycine d5 79_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
80 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 80 80_1.cdf Data transformation normalised to Glycine d5 80_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
81 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 81 81_1.cdf Data transformation normalised to Glycine d5 81_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
82 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 82 82_1.cdf Data transformation normalised to Glycine d5 82_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
83 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 83 83_1.cdf Data transformation normalised to Glycine d5 83_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
84 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 84 84_1.cdf Data transformation normalised to Glycine d5 84_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
85 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 85 85_1.cdf Data transformation normalised to Glycine d5 85_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
86 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 86 86_1.cdf Data transformation normalised to Glycine d5 86_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
87 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 87 87_1.cdf Data transformation normalised to Glycine d5 87_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
88 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 88 88_1.cdf Data transformation normalised to Glycine d5 88_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
89 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 89 89_1.cdf Data transformation normalised to Glycine d5 89_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
90 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 90 90_1.cdf Data transformation normalised to Glycine d5 90_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
91 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 91 91_1.cdf Data transformation normalised to Glycine d5 91_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
92 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 92 92_1.cdf Data transformation normalised to Glycine d5 92_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
93 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 93 93_1.cdf Data transformation normalised to Glycine d5 93_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
94 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 94 94_1.cdf Data transformation normalised to Glycine d5 94_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
95 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 95 95_1.cdf Data transformation normalised to Glycine d5 95_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
96 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 96 96_1.cdf Data transformation normalised to Glycine d5 96_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
97 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 97 97_1.cdf Data transformation normalised to Glycine d5 97_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
98 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 98 98_1.cdf Data transformation normalised to Glycine d5 98_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
99 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 99 99_1.cdf Data transformation normalised to Glycine d5 99_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
100 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 100 100_1.cdf Data transformation normalised to Glycine d5 100_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
101 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 101 101_1.cdf Data transformation normalised to Glycine d5 101_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
102 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 102 102_1.cdf Data transformation normalised to Glycine d5 102_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
103 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 103 103_1.cdf Data transformation normalised to Glycine d5 103_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
104 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 104 104_1.cdf Data transformation normalised to Glycine d5 104_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
105 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 105 105_1.cdf Data transformation normalised to Glycine d5 105_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
106 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 106 106_1.cdf Data transformation normalised to Glycine d5 106_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
107 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 107 107_1.cdf Data transformation normalised to Glycine d5 107_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
108 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 108 108_1.cdf Data transformation normalised to Glycine d5 108_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
109 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 109 109_1.cdf Data transformation normalised to Glycine d5 109_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
110 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 110 110_1.cdf Data transformation normalised to Glycine d5 110_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
111 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 111 111_1.cdf Data transformation normalised to Glycine d5 111_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
112 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 112 112_1.cdf Data transformation normalised to Glycine d5 112_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
113 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 113 113_1.cdf Data transformation normalised to Glycine d5 113_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
114 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 114 114_1.cdf Data transformation normalised to Glycine d5 114_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
115 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 115 115_1.cdf Data transformation normalised to Glycine d5 115_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
116 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 116 116_1.cdf Data transformation normalised to Glycine d5 116_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
117 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 117 117_1.cdf Data transformation normalised to Glycine d5 117_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
118 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 118 118_1.cdf Data transformation normalised to Glycine d5 118_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
119 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 119 119_1.cdf Data transformation normalised to Glycine d5 119_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
120 Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight 120 120_1.cdf Data transformation normalised to Glycine d5 120_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC1_1.cdf Data transformation normalised to Glycine d5 QC1_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC1_2.cdf Data transformation normalised to Glycine d5 QC1_2.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC1_3.cdf Data transformation normalised to Glycine d5 QC1_3.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC1_4.cdf Data transformation normalised to Glycine d5 QC1_4.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC1_5.cdf Data transformation normalised to Glycine d5 QC1_5.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC1_6.cdf Data transformation normalised to Glycine d5 QC1_6.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC1_7.cdf Data transformation normalised to Glycine d5 QC1_7.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC1_8.cdf Data transformation normalised to Glycine d5 QC1_8.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC1_9.cdf Data transformation normalised to Glycine d5 QC1_9.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC2_1.cdf Data transformation normalised to Glycine d5 QC2_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC2_2.cdf Data transformation normalised to Glycine d5 QC2_2.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC2_3.cdf Data transformation normalised to Glycine d5 QC2_3.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC2_4.cdf Data transformation normalised to Glycine d5 QC2_4.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC2_5.cdf Data transformation normalised to Glycine d5 QC2_5.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC2_6.cdf Data transformation normalised to Glycine d5 QC2_6.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC2_7.cdf Data transformation normalised to Glycine d5 QC2_7.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC2_8.cdf Data transformation normalised to Glycine d5 QC2_8.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC3_1.cdf Data transformation normalised to Glycine d5 QC3_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC3_2.cdf Data transformation normalised to Glycine d5 QC3_2.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC3_3.cdf Data transformation normalised to Glycine d5 QC3_3.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC3_4.cdf Data transformation normalised to Glycine d5 QC3_4.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC3_5.cdf Data transformation normalised to Glycine d5 QC3_5.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC3_6.cdf Data transformation normalised to Glycine d5 QC3_6.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC3_7.cdf Data transformation normalised to Glycine d5 QC3_7.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC3_8.cdf Data transformation normalised to Glycine d5 QC3_8.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC3_9.cdf Data transformation normalised to Glycine d5 QC3_9.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC4_1.cdf Data transformation normalised to Glycine d5 QC4_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC4_2.cdf Data transformation normalised to Glycine d5 QC4_2.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC4_3.cdf Data transformation normalised to Glycine d5 QC4_3.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC4_4.cdf Data transformation normalised to Glycine d5 QC4_4.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC4_5.cdf Data transformation normalised to Glycine d5 QC4_5.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC4_6.cdf Data transformation normalised to Glycine d5 QC4_6.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC4_7.cdf Data transformation normalised to Glycine d5 QC4_7.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC4_8.cdf Data transformation normalised to Glycine d5 QC4_8.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC5_1.cdf Data transformation normalised to Glycine d5 QC5_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC5_2.cdf Data transformation normalised to Glycine d5 QC5_2.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC5_3.cdf Data transformation normalised to Glycine d5 QC5_3.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC5_4.cdf Data transformation normalised to Glycine d5 QC5_4.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC5_5.cdf Data transformation normalised to Glycine d5 QC5_5.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC5_6.cdf Data transformation normalised to Glycine d5 QC5_6.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC5_7.cdf Data transformation normalised to Glycine d5 QC5_7.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC5_8.cdf Data transformation normalised to Glycine d5 QC5_8.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC5_9.cdf Data transformation normalised to Glycine d5 QC5_9.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC6_1.cdf Data transformation normalised to Glycine d5 QC6_1.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC6_2.cdf Data transformation normalised to Glycine d5 QC6_2.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC6_3.cdf Data transformation normalised to Glycine d5 QC6_3.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC6_4.cdf Data transformation normalised to Glycine d5 QC6_4.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC6_5.cdf Data transformation normalised to Glycine d5 QC6_5.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC6_6.cdf Data transformation normalised to Glycine d5 QC6_6.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC6_7.cdf Data transformation normalised to Glycine d5 QC6_7.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
QC Sample Extraction dried samples resuspended in pyridine sylilation N/A Chromatography Agilent 6890N GC VF-17ms (0.25 µm, 0.25 mm x 30 m; Varian) medium polarity N/A N/A Mass spectrometry positive 50-600 LECO Pegasus III electron ionization time-of-flight QC Sample QC6_8.cdf Data transformation normalised to Glycine d5 QC6_8.cdf Metabolite identification m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
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100_1.cdf
102_1.cdf
107_1.cdf
103_1.cdf
109_1.cdf
105_1.cdf
108_1.cdf
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i_Investigation.txt
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QC1_2.cdf
QC1_3.cdf
QC1_9.cdf
QC2_1.cdf
QC1_1.cdf
QC2_2.cdf
QC1_6.cdf
QC1_8.cdf
QC1_7.cdf
QC1_5.cdf
QC1_4.cdf
QC2_5.cdf
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QC2_7.cdf
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QC3_5.cdf
QC4_2.cdf
QC4_6.cdf
QC4_4.cdf
QC3_8.cdf
QC3_6.cdf
QC4_5.cdf
QC4_3.cdf
QC4_7.cdf
QC3_7.cdf
QC3_9.cdf
QC4_1.cdf
QC6_1.cdf
QC4_8.cdf
QC5_3.cdf
QC5_8.cdf
QC5_9.cdf
QC5_5.cdf
QC5_7.cdf
QC5_4.cdf
QC5_2.cdf
QC5_1.cdf
QC5_6.cdf
audit
QC6_2.cdf
QC6_4.cdf
QC6_5.cdf
QC6_3.cdf
QC6_7.cdf
QC6_6.cdf
m_toluene_exp_metabolite_profiling_mass_spectrometry_v2_maf.tsv
a_toluene_exp_metabolite_profiling_mass_spectrometry.txt
s_Toluene_Exp.txt
metexplore_mapping.json
QC6_8.cdf

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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 Chromatography, contains characters that cannot be successfully parsed.
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 



MetExplore Pathways Mapping

Name DB Identifier Mapped Metabolite(s)