1. Submitted
  2. In curation
  3. In review
  4. Public
MTBLS156: 1H HR-MAS NMR Based Metabolic Profiling of Cells in Response to Treatment with a Hexacationic Ruthenium Metallaprism as Potential Anticancer Drug

Abstract

1H high resolution magic angle spinning (HR-MAS) NMR spectroscopy was applied in combination with multivariate statistical analyses to study the metabolic response of whole cells to the treatment with a hexacationic ruthenium metallaprism [1]6+ as potential anticancer drug. Human ovarian cancer cells (A2780), the corresponding cisplatin resistant cells (A2780cisR), and human embryonic kidney cells (HEK-293) were each incubated for 24 h and 72 h with [1]6+ and compared to untreated cells. Different responses were obtained depending on the cell type and incubation time. Most pronounced changes were found for lipids, choline containing compounds, glutamate and glutathione, nucleotide sugars, lactate, and some amino acids. Possible contributions of these metabolites to physiologic processes are discussed. The time-dependent metabolic response patterns suggest that A2780 cells on one hand and HEK-293 cells and A2780cisR cells on the other hand may follow different cell death pathways and exist in different temporal stages thereof.

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 Authors: Martina Vermathen

  Release date: 16-Jan-2015

 Status: Public

Organism(s)

Homo sapiens

  Study Design

untargeted metabolites

CHMO:high-resolution magic angle spinning

hexacationic ruthenium metallaprism

cancer cells

CHMO:nuclear magnetic resonance spectroscopy

  Experimental Factors

drug treatment

cell type

incubation time

Protocol Description
Sample collection Synthesis of the ruthenium metallaprism:
The hexanuclear ruthenium metallaprism [(p-cymene)6Ru6(tpt)2(dhnq)3](CF3SO3)6 (= [1](CF3SO3)6) with tpt = 2,4,6-tri(pyridin-4-yl)-1,3,5-triazine and dhnq = 5,8-dihydroxy-1,4-naphthoquinonato was prepared as previously described [1].

Cell material and cytotoxicity test:
Human ovarian carcinoma cells A2780 and A2780cisR were obtained from the European Centre of Cell Cultures (ECACC, Salisbury, UK, catalogue No. 93112519 and 93112517, respectively); the human embryonic kidney cells HEK-293 were kindly provided by the group of Prof. Mühlemann, University of Bern. All cells were maintained in culture as described by the provider. The human ovarian cells were routinely grown in RPMI-1640 medium, which contained 10% fetal calf serum (FCS), 2 mM glutamine (Gln) and 1% antibiotics (penicillin/streptomycin), at 37°C and 5% CO2. HEK-293 cells were routinely grown in Dulbecco’s Modified Eagle Medium (DMEM), containing the same supplements as the RPMI-1640 medium and additionally 1% HEPES pH buffer.

Cytotoxicity was determined using the Cell Counting Kit-8 (Dojindo Inc., EU GmbH). For this, the cells were seeded in 96-well plates as monolayers with 100 µl of cell solution (approximately 10,000 cells) per well. The Ru-complex was dissolved in DMSO serving as a vehicle to solubilize the complex, then taken up in the culture medium and further serially diluted to the appropriate concentration, to give a final DMSO concentration of 1%. 100 µl of drug solution was added to each well and the plates were incubated for 96 h. After incubation the culture medium was removed completely and subsequently, 10 µl kit solution and 100 µl fresh medium were added to the cells. The plates were incubated for another 90 min. The optical density, directly proportional to the number of surviving cells, was quantified at 450 nm using a multiwell plate reader and the fraction of surviving cells was calculated relative to the absorbance of untreated control cells. Evaluation was based on means from four independent experiments, each comprising four microcultures per concentration level.

Ref:
[1] Barry NPE, Therrien B. Host-Guest Chemistry in the Hexanuclear (Arene)ruthenium Metalla-Prismatic Cage [Ru6(p-cymene)6(tpt)2(dhnq)3]6+. Eur J Inorg Chem. 2009;2009: 4695–4700. doi:10.1002/ejic.200900649
Extraction Cell growth and exposure to the Ru-complex:
All cells were seeded in 25 cm^2 culture flasks with a density of approximately 8 x 10^4 cells/cm^2 and kept at 37 °C in a humidified incubator in the presence of 5% CO2 for 24 h. After cell adhering, the experiment was initiated. The cell culture medium was removed completely. Subsequently, 5 ml fresh culture medium were added as well as the appropriate amount of a stock solution of [1](CF3SO3)6 in DMSO (c = 1 mM) to reach a final drug concentration of 0.9 µM for A2780 cells, 0.84 µM for A2780cisR cells, and 0.44 µM for HEK-293 cells corresponding to c = 2*IC50 for each cell line. Cells cultured in medium containing the same amount of DMSO only were used as controls. As IC50 values were collected at 96 h drug incubation, exposure times to [1]6+ were chosen well below this value (24 h) and at a longer period of 72 h. At these two time points (t = 24 h and 72 h) the cells were harvested by trypsination and centrifuged at 2000 rcf for 5 min. The supernatant was discarded and the cells suspended in 1 ml freezing medium (50% FCS, 40% culture medium and 10% DMSO). The freezing medium acts as cryoprotectant allowing for maintenance of cell integrity. After transfer into cryo vials, the samples were frozen and stored at -80 °C. For each cell line and each time point (24 h and 72 h), 8 control samples and 10 drug incubated samples were prepared yielding a total of 108 cell samples, each containing approximately 1–5*10^6 cells for NMR analysis.

Trypan blue exclusion assay
At each time point, the amount of living cells was assessed with the Trypan blue exclusion assay to yield the number of living versus dead cells. This assay can be used as a measure of cell membrane integrity. For the assay, the cells were briefly incubated with a solution of 0.4% (w/v) Trypan blue dye in PBS and counted in an automated cell counter (Countess automated cell counter, Life Technologies Europe B.V.). Cell viability was expressed as the percentage of living cells (dye-excluding) relative to the total number of cells. The cell viabilities of the thawed cell samples right before NMR measurement were found to be between 84% and 99% for all three cell lines and were not significantly different from freshly harvested cells.
NMR sample Before NMR analysis, each frozen cell sample was thawed at 37 °C, transferred into 2.5 ml preheated culture medium and centrifuged at 2000 rcf for 5 min. The supernatant was discarded and the cells were washed three times with 1 ml PBS. After the last washing step, the cells were taken up in 20 µl 10 mM D2O-based PBS (pH 7.4). The cell suspension was transferred into a standard 4 mm MAS rotor using a 12 µl insert. All cell samples were measured in a random order. For each cell line, the NMR spectral profile was unaffected by the freezing and thawing procedure as compared to freshly harvested cells.
NMR spectroscopy The 1H HR-MAS NMR experiments were performed on a Bruker Avance II spectrometer (Bruker BioSpin) operating at a resonance frequency of 500.13 MHz for 1H. The instrument is equipped with a 4 mm HR-MAS dual inverse 1H/13C probe (Bruker BioSpin) with a Magic Angle gradient. All experiments were carried out at a magic angle (54.7°) spinning rate of 3 kHz and a stabilized temperature of 310 K. The Bruker Topspin software (version 2.1, patch level 5) was used to acquire the NMR data.
NMR assay For each sample, two 1D 1H HR-MAS NMR spectra were recorded both with presaturation of the water resonance applying a 1D NOESY and a 1D cpmg sequence for suppressing resonances with short T2 relaxation times (“noesypr1d” and “cpmgpr1d” respectively from the Bruker pulse-program library). Each 1D 1H NMR spectrum was acquired applying 512 (for noesy1d) or 1024 (for cpmg1d) transients, a spectral width of 6002.4 Hz, a data size of 32 K points, an acquisition time of 2.73 s, and a relaxation delay of 4 s (for noesy1d) or 2s (for cpmg1d). The 90° pulse length was 8.7 µs, the noesy mixing time 10 ms and the echo time applied for the cpmg-spectra was 9.6 ms (16 loops, rotor-synchronized interpulse delay of 0.3 ms). The total experiment time for acquiring both 1D spectra was about 2.5 h. During this time period, MAS spinning at 3kHz had little effect on the NMR spectroscopic profile of the cell samples as could be established from preceding time-dependent measurements. In addition, all samples were measured following a strict timely constant protocol. For selected samples (from both, the control and drug-treated groups at each time point) phase-sensitive 2D 1H1H-TOCSY spectra using the DIPSI2 sequence for mixing and 2D J-resolved spectra (“dipsi2phpr” and “jresgpprqf”, respectively, from the Bruker pulse program library) both with presaturation during relaxation delay were recorded to help spectral assignment.
Data transformation Spectral processing was performed using the Bruker Topspin software (version 3.2, patch level 3). The co-added free induction decays (FIDs) were exponentially weighted with a line broadening factor of 1.0 Hz, Fourier-transformed, and manually phase corrected to obtain the 1H NMR spectra. Each spectrum was manually baseline corrected using a cubic spline interpolation method according to selected baseline points. Chemical shifts were referenced to the phosphocholine (PC) signal at d = 3.23 ppm for A2780 and HEK-293 cell samples and to the creatine (Cre) signal at d = 3.05 ppm for the A2780cisR cell samples.
Metabolite identification Multi- and univariate statistical analyses were performed using MATLAB R2012a (Mathworks), PLS-Toolbox 7.5.2 (Eigenvector Research, Inc.), and Excel 2010 (Microsoft). Prior to data analysis, four 1H HR-MAS NMR cell spectra were excluded out of the total of 108 spectra, because their signal to noise ratio was too low leaving a total of 104 spectra. The 1D NOESY spectra were used for multivariate analysis of the spectral regions between 0 and 6.5 ppm, while single resonances in the spectral region between 5 and 9 ppm were evaluated based on the 1D cpmg spectra.
Source Name Organism Organism part Protocol REF Sample Name drug treatment cell type incubation time Unit
A2780_24h_d_1 Homo sapiens A2780 cell Sample collection A2780_24h_d_1 drug A2780 24 hour
A2780_24h_d_2 Homo sapiens A2780 cell Sample collection A2780_24h_d_2 drug A2780 24 hour
A2780_24h_d_3 Homo sapiens A2780 cell Sample collection A2780_24h_d_3 drug A2780 24 hour
A2780_24h_d_4 Homo sapiens A2780 cell Sample collection A2780_24h_d_4 drug A2780 24 hour
A2780_24h_d_5 Homo sapiens A2780 cell Sample collection A2780_24h_d_5 drug A2780 24 hour
A2780_24h_d_6 Homo sapiens A2780 cell Sample collection A2780_24h_d_6 drug A2780 24 hour
A2780_24h_d_7 Homo sapiens A2780 cell Sample collection A2780_24h_d_7 drug A2780 24 hour
A2780_24h_d_8 Homo sapiens A2780 cell Sample collection A2780_24h_d_8 drug A2780 24 hour
A2780_24h_d_9 Homo sapiens A2780 cell Sample collection A2780_24h_d_9 drug A2780 24 hour
A2780_24h_d_10 Homo sapiens A2780 cell Sample collection A2780_24h_d_10 drug A2780 24 hour
A2780_24h_c_21 Homo sapiens A2780 cell Sample collection A2780_24h_c_21 control A2780 24 hour
A2780_24h_c_22 Homo sapiens A2780 cell Sample collection A2780_24h_c_22 control A2780 24 hour
A2780_24h_c_23 Homo sapiens A2780 cell Sample collection A2780_24h_c_23 control A2780 24 hour
A2780_24h_c_24 Homo sapiens A2780 cell Sample collection A2780_24h_c_24 control A2780 24 hour
A2780_24h_c_25 Homo sapiens A2780 cell Sample collection A2780_24h_c_25 control A2780 24 hour
A2780_24h_c_26 Homo sapiens A2780 cell Sample collection A2780_24h_c_26 control A2780 24 hour
A2780_24h_c_27 Homo sapiens A2780 cell Sample collection A2780_24h_c_27 control A2780 24 hour
A2780_24h_c_28 Homo sapiens A2780 cell Sample collection A2780_24h_c_28 control A2780 24 hour
A2780_72h_d_11 Homo sapiens A2780 cell Sample collection A2780_72h_d_11 drug A2780 72 hour
A2780_72h_d_12 Homo sapiens A2780 cell Sample collection A2780_72h_d_12 drug A2780 72 hour
A2780_72h_d_13 Homo sapiens A2780 cell Sample collection A2780_72h_d_13 drug A2780 72 hour
A2780_72h_d_14 Homo sapiens A2780 cell Sample collection A2780_72h_d_14 drug A2780 72 hour
A2780_72h_d_15 Homo sapiens A2780 cell Sample collection A2780_72h_d_15 drug A2780 72 hour
A2780_72h_d_16 Homo sapiens A2780 cell Sample collection A2780_72h_d_16 drug A2780 72 hour
A2780_72h_d_17 Homo sapiens A2780 cell Sample collection A2780_72h_d_17 drug A2780 72 hour
A2780_72h_d_18 Homo sapiens A2780 cell Sample collection A2780_72h_d_18 drug A2780 72 hour
A2780_72h_d_19 Homo sapiens A2780 cell Sample collection A2780_72h_d_19 drug A2780 72 hour
A2780_72h_d_20 Homo sapiens A2780 cell Sample collection A2780_72h_d_20 drug A2780 72 hour
A2780_72h_c_29 Homo sapiens A2780 cell Sample collection A2780_72h_c_29 control A2780 72 hour
A2780_72h_c_30 Homo sapiens A2780 cell Sample collection A2780_72h_c_30 control A2780 72 hour
A2780_72h_c_31 Homo sapiens A2780 cell Sample collection A2780_72h_c_31 control A2780 72 hour
A2780_72h_c_32 Homo sapiens A2780 cell Sample collection A2780_72h_c_32 control A2780 72 hour
A2780_72h_c_33 Homo sapiens A2780 cell Sample collection A2780_72h_c_33 control A2780 72 hour
A2780_72h_c_34 Homo sapiens A2780 cell Sample collection A2780_72h_c_34 control A2780 72 hour
A2780_72h_c_35 Homo sapiens A2780 cell Sample collection A2780_72h_c_35 control A2780 72 hour
A2780_72h_c_36 Homo sapiens A2780 cell Sample collection A2780_72h_c_36 control A2780 72 hour
A2780cisR_24h_c_48 Homo sapiens A2780cisR cell Sample collection A2780cisR_24h_c_48 control A2780cisR 24 hour
A2780cisR_24h_c_49 Homo sapiens A2780cisR cell Sample collection A2780cisR_24h_c_49 control A2780cisR 24 hour
A2780cisR_24h_c_52 Homo sapiens A2780cisR cell Sample collection A2780cisR_24h_c_52 control A2780cisR 24 hour
A2780cisR_24h_c_51 Homo sapiens A2780cisR cell Sample collection A2780cisR_24h_c_51 control A2780cisR 24 hour
A2780cisR_24h_c_47 Homo sapiens A2780cisR cell Sample collection A2780cisR_24h_c_47 control A2780cisR 24 hour
A2780cisR_24h_c_45 Homo sapiens A2780cisR cell Sample collection A2780cisR_24h_c_45 control A2780cisR 24 hour
A2780cisR_24h_c_50 Homo sapiens A2780cisR cell Sample collection A2780cisR_24h_c_50 control A2780cisR 24 hour
A2780cisR_24h_c_46 Homo sapiens A2780cisR cell Sample collection A2780cisR_24h_c_46 control A2780cisR 24 hour
A2780cisR_24h_d_67 Homo sapiens A2780cisR cell Sample collection A2780cisR_24h_d_67 drug A2780cisR 24 hour
A2780cisR_24h_d_72 Homo sapiens A2780cisR cell Sample collection A2780cisR_24h_d_72 drug A2780cisR 24 hour
A2780cisR_24h_d_71 Homo sapiens A2780cisR cell Sample collection A2780cisR_24h_d_71 drug A2780cisR 24 hour
A2780cisR_24h_d_69 Homo sapiens A2780cisR cell Sample collection A2780cisR_24h_d_69 drug A2780cisR 24 hour
A2780cisR_24h_d_68 Homo sapiens A2780cisR cell Sample collection A2780cisR_24h_d_68 drug A2780cisR 24 hour
A2780cisR_24h_d_64 Homo sapiens A2780cisR cell Sample collection A2780cisR_24h_d_64 drug A2780cisR 24 hour
A2780cisR_24h_d_70 Homo sapiens A2780cisR cell Sample collection A2780cisR_24h_d_70 drug A2780cisR 24 hour
A2780cisR_24h_d_65 Homo sapiens A2780cisR cell Sample collection A2780cisR_24h_d_65 drug A2780cisR 24 hour
A2780cisR_24h_d_63 Homo sapiens A2780cisR cell Sample collection A2780cisR_24h_d_63 drug A2780cisR 24 hour
A2780cisR_72h_c_38 Homo sapiens A2780cisR cell Sample collection A2780cisR_72h_c_38 control A2780cisR 72 hour
A2780cisR_72h_c_41 Homo sapiens A2780cisR cell Sample collection A2780cisR_72h_c_41 control A2780cisR 72 hour
A2780cisR_72h_c_37 Homo sapiens A2780cisR cell Sample collection A2780cisR_72h_c_37 control A2780cisR 72 hour
A2780cisR_72h_c_39 Homo sapiens A2780cisR cell Sample collection A2780cisR_72h_c_39 control A2780cisR 72 hour
A2780cisR_72h_c_44 Homo sapiens A2780cisR cell Sample collection A2780cisR_72h_c_44 control A2780cisR 72 hour
A2780cisR_72h_c_43 Homo sapiens A2780cisR cell Sample collection A2780cisR_72h_c_43 control A2780cisR 72 hour
A2780cisR_72h_c_40 Homo sapiens A2780cisR cell Sample collection A2780cisR_72h_c_40 control A2780cisR 72 hour
A2780cisR_72h_d_54 Homo sapiens A2780cisR cell Sample collection A2780cisR_72h_d_54 drug A2780cisR 72 hour
A2780cisR_72h_d_60 Homo sapiens A2780cisR cell Sample collection A2780cisR_72h_d_60 drug A2780cisR 72 hour
A2780cisR_72h_d_57 Homo sapiens A2780cisR cell Sample collection A2780cisR_72h_d_57 drug A2780cisR 72 hour
A2780cisR_72h_d_62 Homo sapiens A2780cisR cell Sample collection A2780cisR_72h_d_62 drug A2780cisR 72 hour
A2780cisR_72h_d_53 Homo sapiens A2780cisR cell Sample collection A2780cisR_72h_d_53 drug A2780cisR 72 hour
A2780cisR_72h_d_55 Homo sapiens A2780cisR cell Sample collection A2780cisR_72h_d_55 drug A2780cisR 72 hour
A2780cisR_72h_d_58 Homo sapiens A2780cisR cell Sample collection A2780cisR_72h_d_58 drug A2780cisR 72 hour
A2780cisR_72h_d_61 Homo sapiens A2780cisR cell Sample collection A2780cisR_72h_d_61 drug A2780cisR 72 hour
A2780cisR_72h_d_56 Homo sapiens A2780cisR cell Sample collection A2780cisR_72h_d_56 drug A2780cisR 72 hour
A2780cisR_72h_d_59 Homo sapiens A2780cisR cell Sample collection A2780cisR_72h_d_59 drug A2780cisR 72 hour
HEK_24h_c_79 Homo sapiens HEK-293 cell Sample collection HEK_24h_c_79 control HEK-293 24 hour
HEK_24h_c_73 Homo sapiens HEK-293 cell Sample collection HEK_24h_c_73 control HEK-293 24 hour
HEK_24h_c_77 Homo sapiens HEK-293 cell Sample collection HEK_24h_c_77 control HEK-293 24 hour
HEK_24h_c_78 Homo sapiens HEK-293 cell Sample collection HEK_24h_c_78 control HEK-293 24 hour
HEK_24h_c_80 Homo sapiens HEK-293 cell Sample collection HEK_24h_c_80 control HEK-293 24 hour
HEK_24h_c_74 Homo sapiens HEK-293 cell Sample collection HEK_24h_c_74 control HEK-293 24 hour
HEK_24h_c_75 Homo sapiens HEK-293 cell Sample collection HEK_24h_c_75 control HEK-293 24 hour
HEK_24h_c_76 Homo sapiens HEK-293 cell Sample collection HEK_24h_c_76 control HEK-293 24 hour
HEK_24h_d_98 Homo sapiens HEK-293 cell Sample collection HEK_24h_d_98 drug HEK-293 24 hour
HEK_24h_d_96 Homo sapiens HEK-293 cell Sample collection HEK_24h_d_96 drug HEK-293 24 hour
HEK_24h_d_94 Homo sapiens HEK-293 cell Sample collection HEK_24h_d_94 drug HEK-293 24 hour
HEK_24h_d_97 Homo sapiens HEK-293 cell Sample collection HEK_24h_d_97 drug HEK-293 24 hour
HEK_24h_d_93 Homo sapiens HEK-293 cell Sample collection HEK_24h_d_93 drug HEK-293 24 hour
HEK_24h_d_92 Homo sapiens HEK-293 cell Sample collection HEK_24h_d_92 drug HEK-293 24 hour
HEK_24h_d_95 Homo sapiens HEK-293 cell Sample collection HEK_24h_d_95 drug HEK-293 24 hour
HEK_24h_d_91 Homo sapiens HEK-293 cell Sample collection HEK_24h_d_91 drug HEK-293 24 hour
HEK_72h_c_81 Homo sapiens HEK-293 cell Sample collection HEK_72h_c_81 control HEK-293 72 hour
HEK_72h_c_86 Homo sapiens HEK-293 cell Sample collection HEK_72h_c_86 control HEK-293 72 hour
HEK_72h_c_83 Homo sapiens HEK-293 cell Sample collection HEK_72h_c_83 control HEK-293 72 hour
HEK_72h_c_85 Homo sapiens HEK-293 cell Sample collection HEK_72h_c_85 control HEK-293 72 hour
HEK_72h_c_84 Homo sapiens HEK-293 cell Sample collection HEK_72h_c_84 control HEK-293 72 hour
HEK_72h_c_87 Homo sapiens HEK-293 cell Sample collection HEK_72h_c_87 control HEK-293 72 hour
HEK_72h_c_82 Homo sapiens HEK-293 cell Sample collection HEK_72h_c_82 control HEK-293 72 hour
HEK_72h_c_88 Homo sapiens HEK-293 cell Sample collection HEK_72h_c_88 control HEK-293 72 hour
HEK_72h_d_106 Homo sapiens HEK-293 cell Sample collection HEK_72h_d_106 drug HEK-293 72 hour
HEK_72h_d_107 Homo sapiens HEK-293 cell Sample collection HEK_72h_d_107 drug HEK-293 72 hour
HEK_72h_d_104 Homo sapiens HEK-293 cell Sample collection HEK_72h_d_104 drug HEK-293 72 hour
HEK_72h_d_102 Homo sapiens HEK-293 cell Sample collection HEK_72h_d_102 drug HEK-293 72 hour
HEK_72h_d_103 Homo sapiens HEK-293 cell Sample collection HEK_72h_d_103 drug HEK-293 72 hour
HEK_72h_d_108 Homo sapiens HEK-293 cell Sample collection HEK_72h_d_108 drug HEK-293 72 hour
HEK_72h_d_105 Homo sapiens HEK-293 cell Sample collection HEK_72h_d_105 drug HEK-293 72 hour
HEK_72h_d_101 Homo sapiens HEK-293 cell Sample collection HEK_72h_d_101 drug HEK-293 72 hour
HEK_72h_d_100 Homo sapiens HEK-293 cell Sample collection HEK_72h_d_100 drug HEK-293 72 hour
HEK_72h_d_99 Homo sapiens HEK-293 cell Sample collection HEK_72h_d_99 drug HEK-293 72 hour

Assay 

Assay file name: a_hrmas-ru_metabolite_profiling_NMR_spectroscopy.txt
Measurement: metabolite profiling
Technology: NMR spectroscopy
Platform: Bruker

Instrumentation

Sample Name Protocol REF Extraction Method Extract Name Protocol REF NMR tube type Solvent Sample pH Temperature Unit Labeled Extract Name Label Protocol REF Instrument NMR Probe Number of transients Pulse sequence name Magnetic field strength Unit Acquisition Parameter Data File Protocol REF NMR Assay Name Free Induction Decay Data File Protocol REF Normalization Name Derived Spectral Data File Protocol REF Data Transformation Name Metabolite Assignment File
A2780_24h_d_1 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_031 HRMAS_LP_031.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_24h_d_2 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_019 HRMAS_LP_019.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_24h_d_3 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_027 HRMAS_LP_027.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_24h_d_4 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_021 HRMAS_LP_021.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_24h_d_5 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_028 HRMAS_LP_028.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_24h_d_6 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_024 HRMAS_LP_035.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_24h_d_7 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_035 HRMAS_LP_026.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_24h_d_8 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_026 HRMAS_LP_026.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_24h_d_9 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_034 HRMAS_LP_034.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_24h_d_10 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_022 HRMAS_LP_022.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_24h_c_21 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_002 HRMAS_LP_002.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_24h_c_22 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_018 HRMAS_LP_018.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_24h_c_23 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_012 HRMAS_LP_012.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_24h_c_24 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_016 HRMAS_LP_016.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_24h_c_25 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_003 HRMAS_LP_003.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_24h_c_26 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_008 HRMAS_LP_008.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_24h_c_27 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_017 HRMAS_LP_017.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_24h_c_28 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_004 HRMAS_LP_004.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_72h_d_11 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_009 HRMAS_LP_009.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_72h_d_12 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_015 HRMAS_LP_015.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_72h_d_13 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_006 HRMAS_LP_006.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_72h_d_14 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_010 HRMAS_LP_010.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_72h_d_15 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_014 HRMAS_LP_014.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_72h_d_16 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_001 HRMAS_LP_001.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_72h_d_17 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_005 HRMAS_LP_005.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_72h_d_18 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_007 HRMAS_LP_007.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_72h_d_19 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_013 HRMAS_LP_013.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_72h_d_20 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_011 HRMAS_LP_011.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_72h_c_29 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_029 HRMAS_LP_029.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_72h_c_30 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_020 HRMAS_LP_020.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_72h_c_31 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_036 HRMAS_LP_036.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_72h_c_32 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_025 HRMAS_LP_025.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_72h_c_33 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_033 HRMAS_LP_033.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_72h_c_34 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_023 HRMAS_LP_023.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_72h_c_35 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_032 HRMAS_LP_032.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780_72h_c_36 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_030 HRMAS_LP_030.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_24h_c_48 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_038 HRMAS_LP_038.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_24h_c_49 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_040 HRMAS_LP_040.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_24h_c_52 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_041 HRMAS_LP_041.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_24h_c_51 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_042 HRMAS_LP_042.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_24h_c_47 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_046 HRMAS_LP_046.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_24h_c_45 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_047 HRMAS_LP_047.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_24h_c_50 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_049 HRMAS_LP_049.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_24h_c_46 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_054 HRMAS_LP_054.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_24h_d_67 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_056 HRMAS_LP_056.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_24h_d_72 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_058 HRMAS_LP_058.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_24h_d_71 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_061 HRMAS_LP_061.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_24h_d_69 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_062 HRMAS_LP_062.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_24h_d_68 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_065 HRMAS_LP_065.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_24h_d_64 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_067 HRMAS_LP_067.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_24h_d_70 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_068 HRMAS_LP_068.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_24h_d_65 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_070 HRMAS_LP_070.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_24h_d_63 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_071 HRMAS_LP_071.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_72h_c_38 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_055 HRMAS_LP_055.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_72h_c_41 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_057 HRMAS_LP_057.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_72h_c_37 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_060 HRMAS_LP_060.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_72h_c_39 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_063 HRMAS_LP_063.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_72h_c_44 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_064 HRMAS_LP_064.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_72h_c_43 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_069 HRMAS_LP_069.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_72h_c_40 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_072 HRMAS_LP_072.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_72h_d_54 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_037 HRMAS_LP_037.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_72h_d_60 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_039 HRMAS_LP_039.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_72h_d_57 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_043 HRMAS_LP_043.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_72h_d_62 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_044 HRMAS_LP_044.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_72h_d_53 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_045 HRMAS_LP_045.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_72h_d_55 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_048 HRMAS_LP_048.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_72h_d_58 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_050 HRMAS_LP_050.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_72h_d_61 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_051 HRMAS_LP_051.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_72h_d_56 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_052 HRMAS_LP_052.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
A2780cisR_72h_d_59 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_053 HRMAS_LP_053.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_24h_c_79 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_074 HRMAS_LP_074.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_24h_c_73 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_081 HRMAS_LP_081.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_24h_c_77 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_083 HRMAS_LP_083.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_24h_c_78 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_084 HRMAS_LP_084.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_24h_c_80 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_086 HRMAS_LP_086.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_24h_c_74 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_088 HRMAS_LP_088.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_24h_c_75 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_092 HRMAS_LP_092.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_24h_c_76 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_094 HRMAS_LP_094.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_24h_d_98 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_095 HRMAS_LP_095.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_24h_d_96 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_097 HRMAS_LP_097.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_24h_d_94 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_098 HRMAS_LP_098.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_24h_d_97 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_100 HRMAS_LP_100.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_24h_d_93 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_102 HRMAS_LP_102.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_24h_d_92 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_106 HRMAS_LP_106.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_24h_d_95 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_107 HRMAS_LP_107.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_24h_d_91 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_108 HRMAS_LP_108.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_72h_c_81 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_076 HRMAS_LP_076.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_72h_c_86 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_077 HRMAS_LP_077.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_72h_c_83 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_078 HRMAS_LP_078.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_72h_c_85 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_079 HRMAS_LP_079.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_72h_c_84 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_096 HRMAS_LP_096.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_72h_c_87 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_099 HRMAS_LP_099.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_72h_c_82 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_101 HRMAS_LP_101.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_72h_c_88 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_105 HRMAS_LP_105.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_72h_d_106 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_073 HRMAS_LP_073.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_72h_d_107 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_075 HRMAS_LP_075.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_72h_d_104 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_080 HRMAS_LP_080.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_72h_d_102 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_082 HRMAS_LP_082.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_72h_d_103 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_085 HRMAS_LP_085.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_72h_d_108 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_087 HRMAS_LP_087.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_72h_d_105 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_089 HRMAS_LP_089.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_72h_d_101 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_090 HRMAS_LP_090.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_72h_d_100 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_091 HRMAS_LP_091.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
HEK_72h_d_99 Extraction NMR sample 4 mm standard MAS rotor 0.01 M phosphate buffered D2O 7.4 310 kelvin hydrogen molecular entity NMR spectroscopy Bruker AVANCE II 500 MHz spectrometer 4 mm HR-MAS dual inverse 1H/13C with a Magic Angle gradient 512 1D NOESY with presaturation (noesypr1d) 11.7 tesla NMR assay HRMAS_LP_093 HRMAS_LP_093.dx Data transformation Metabolite identification m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
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audit
metexplore_mapping.json
HRMAS_LP_004.dx
HRMAS_LP_006.dx
HRMAS_LP_016.dx
HRMAS_LP_013.dx
HRMAS_LP_009.dx
HRMAS_LP_005.dx
HRMAS_LP_001.dx
HRMAS_LP_011.dx
HRMAS_LP_008.dx
HRMAS_LP_014.dx
HRMAS_LP_015.dx
HRMAS_LP_021.dx
HRMAS_LP_030.dx
HRMAS_LP_034.dx
HRMAS_LP_003.dx
HRMAS_LP_007.dx
HRMAS_LP_002.dx
HRMAS_LP_010.dx
HRMAS_LP_018.dx
HRMAS_LP_012.dx
HRMAS_LP_023.dx
HRMAS_LP_038.dx
HRMAS_LP_028.dx
HRMAS_LP_025.dx
HRMAS_LP_041.dx
HRMAS_LP_047.dx
HRMAS_LP_048.dx
HRMAS_LP_019.dx
HRMAS_LP_033.dx
HRMAS_LP_049.dx
HRMAS_LP_050.dx
HRMAS_LP_051.dx
HRMAS_LP_052.dx
HRMAS_LP_054.dx
HRMAS_LP_027.dx
HRMAS_LP_029.dx
HRMAS_LP_040.dx
HRMAS_LP_045.dx
HRMAS_LP_058.dx
HRMAS_LP_070.dx
HRMAS_LP_072.dx
HRMAS_LP_020.dx
HRMAS_LP_032.dx
HRMAS_LP_079.dx
HRMAS_LP_083.dx
HRMAS_LP_084.dx
HRMAS_LP_085.dx
HRMAS_LP_042.dx
HRMAS_LP_086.dx
HRMAS_LP_031.dx
HRMAS_LP_055.dx
HRMAS_LP_087.dx
HRMAS_LP_088.dx
HRMAS_LP_057.dx
HRMAS_LP_056.dx
HRMAS_LP_061.dx
HRMAS_LP_060.dx
HRMAS_LP_046.dx
HRMAS_LP_026.dx
HRMAS_LP_053.dx
HRMAS_LP_037.dx
HRMAS_LP_036.dx
HRMAS_LP_022.dx
HRMAS_LP_065.dx
HRMAS_LP_076.dx
HRMAS_LP_074.dx
HRMAS_LP_089.dx
HRMAS_LP_075.dx
HRMAS_LP_017.dx
HRMAS_LP_043.dx
HRMAS_LP_080.dx
HRMAS_LP_035.dx
HRMAS_LP_090.dx
HRMAS_LP_077.dx
HRMAS_LP_067.dx
HRMAS_LP_092.dx
HRMAS_LP_082.dx
HRMAS_LP_081.dx
HRMAS_LP_062.dx
HRMAS_LP_064.dx
HRMAS_LP_073.dx
HRMAS_LP_069.dx
HRMAS_LP_068.dx
HRMAS_LP_078.dx
HRMAS_LP_071.dx
HRMAS_LP_091.dx
HRMAS_LP_063.dx
HRMAS_LP_039.dx
HRMAS_LP_044.dx
HRMAS_LP_093.dx
HRMAS_LP_094.dx
HRMAS_LP_095.dx
HRMAS_LP_096.dx
HRMAS_LP_098.dx
HRMAS_LP_099.dx
HRMAS_LP_097.dx
HRMAS_LP_100.dx
HRMAS_LP_101.dx
HRMAS_LP_102.dx
HRMAS_LP_105.dx
HRMAS_LP_106.dx
HRMAS_LP_108.dx
s_HRMAS-Ru.txt
HRMAS_LP_107.dx
m_hrmas-ru_metabolite_profiling_NMR_spectroscopy_v2_maf.tsv
a_hrmas-ru_metabolite_profiling_NMR_spectroscopy.txt
i_Investigation.txt

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Validations marked with (*) have been allowed by the MetaboLights Curators.
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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 NMR sample protocol description MANDATORY PROTOCOLS OK
PASSES NMR spectroscopy protocol description MANDATORY PROTOCOLS OK
PASSES NMR assay protocol description MANDATORY PROTOCOLS OK
PASSES Sample Collection protocol description MANDATORY PROTOCOLS OK
PASSES Protocols text successfully parsed OPTIONAL PROTOCOLS OK
PASSES Organism name MANDATORY ORGANISM OK
PASSES Organism part MANDATORY ORGANISM OK
PASSES Study Factors MANDATORY FACTORS OK
PASSES Assay platform information OPTIONAL ASSAYS OK
PASSES Assay has raw files referenced MANDATORY FILES OK
PASSES Assay referenced raw files detection in filesystem MANDATORY FILES OK
PASSES Raw files in the Assay(s) have the correct format MANDATORY FILES OK
PASSES Assay(s) MANDATORY ASSAYS OK
PASSES All Assays have Metabolite Assignment File (MAF) referenced OPTIONAL FILES OK
PASSES Metabolite Assignment File (MAF) is present in Study folder MANDATORY FILES OK
PASSES Metabolite Assignment File (MAF) has correct format MANDATORY FILES OK
PASSES Metabolite Identification File (MAF) content MANDATORY FILES OK
PASSES ISA-Tab investigation file check MANDATORY ISATAB OK

Pathways - Assay 



MetExplore Pathways Mapping

Name DB Identifier Mapped Metabolite(s)