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Data Brief. 2017 April; 11: 479–483.
Published online 2017 February 24. doi:  10.1016/j.dib.2017.02.035
PMCID: PMC5338865

Dataset on metabolomics profile of acute leukemia blood obtained by the NMR methods


This article contains NMR (nuclear magnetic resonance) experimental data, obtained by the NMR Varian 400 MHz spectrometer (USA) which can be used for the metabolites identification in human blood. Data include analyzed NMR spectra of plasma proteins extracted from human blood of 24 patients (0–5 years old) with the confirmed acute leukemia diagnosis. Data can provide information about metabolites and their concentration in blood.

Keywords: Nuclear magnetic resonance, Acute leukemia, Metabolites, Spectral data

Specifications Table

Table thumbnail

Value of the data

  • – NMR analyzed spectra can be used for the metabolites identification.
  • – NMR analyzed spectra can be used for the calculation of metabolites concentration extracted by two different methods: acetonitrile method and solid-state phase method of samples preparation.
  • – Data obtained by the NMR can allow the choice of an appropriate method of sample preparation.

1. Data

The presented data include information on metabolites in blood and their concentration (Table 1), obtained by acetonitrile extraction (Fig. 1) and solid-state extraction (Fig. 2) methods.

Fig. 1
Data for metabolites, prepared with acetonitrile extraction. Each number on spectra peaks corresponds to the number of metabolite in Table 1.
Fig. 2
Data for metabolites prepared by the method of solid-state extraction. Each number on spectra peaks corresponds to the number of metabolite in Table 1.
Table 1
Identity, concentrations of metabolites.

2. Experimental design, materials and methods

The experiment׳s planning, design and data processing correspond to the protocols given in Refs. [1], [2], [3], [4].

2.1. Samples collection and storage

The data were taken from plasma proteins of 24 patients (0–5 years old) with the verified diagnosis of acute lymphoblastic leukemia and revealed severe side-effects after treatment. All patients were under pharmacotherapy and their adult representatives gave informed consent for the inclusion in the data processing and reporting. After one week of the treatment, venous blood was taken from all patients. The blood was transported to the laboratory on dry ice during one hour after blood sampling and stored at −80 °C. The blood was kept at room temperature before the analysis.

2.2. Sample preparation

2.2.1. The method of solid-phase extraction

Reagents: methanol (Burdic & Jackson, Germany), 5% aqueous solution of methanol; acetonitrile (Sigma, Germany). Cartridges Agilent SampliQ Si-SAX 200, 60 A.

The plasma proteins were extracted using acetonitrile with following solid phase extraction. 500 µl of plasma 500 µl of acetonitrile was added and mixed on a vortex shaker for 3 min, then centrifuged at 10 000 rpm/min for 10 min. To the supernatant, in a volume of 500 µl, 600 µl of 5% aqueous methanol solution was added, then the sample in a volume of 1 ml was transferred to a pre-activated with 1 ml methanol sorption cartridge. Then the target components were eluted in 1.0 ml of 5% aqueous methanol.

2.2.2. The method of acetonitrile extraction

Reagents: acetonitrile (Sigma, Germany).

500 µl of acetonitrile was added to 500 µl of obtained plasma, and then the solution was placed into the ice for 10 min, then it was mixed using a vortex-shaker during 30 s with the further centrifugation at 10,000 rpm/min during 10 min. Thereafter, 500 µl of a higher layer of the solution was taken out. After this, the rest of solution was centrifuged again at 10,000 rpm/min during 10 min to get the supernatant.

2.2.3. Lyophilization

Previously, before drying, the samples have been frozen at −20 °C during 2 h. Lyophilization process was performed in LABCONCO Triad freeze-dried during 20 h at the vacuum pressure of 30 Pa. Sample temperature was maintained at −20 °C.

2.3. Description of the NMR experiment

1H NMR spectra were recorded via a Varian 400 MHz spectrometer (USA) with the precise frequency of the protons magnetic resonance equal to 399.85 MHz. Data were taken at the temperature of 298 K. To stabilize the resonance conditions, the dried samples were dissolved in 570 µl of 99,9% D2O. Also, 30 µl of tetramethylsilane (TMS) were added for the calibration of chemical shifts scaling and the determination of relative concentrations. The 60-degree RF pulse was used for the detection of 1H NMR. The signal was measured during 2.556 s. Spectral width was 6410.3 Hz, which is equivalent to 16 ppm (from −2 to 14 ppm). Recorded data sets contained 16384 counts. To increase the S/N ratio, a signal accumulation process was evaluated by using repetitive pulsing (256 pulses for each of all samples) with the relaxation delays equal to 15 s.


The work is supported by the Grant no. 14.575.21.0073, code RFMEFI57514×0073 of the Ministry of Education and Science of the Russian Federation.


Transparency documentTransparency data associated with this article can be found in the online version at doi:10.1016/j.dib.2017.02.035.

Transparency document. Supplementary material

Supplementary material



1. Tang H., Wang Y., Nicholson J., Lindon J. Use of relaxation-edited one-dimensional and two dimensional nuclear magnetic resonance spectroscopy to improve detection of small metabolites in blood plasma. Anal. Biochem. 2004;325(2):260–272. [PubMed]
2. Daykin C., Bro R., Wulfert F. Data handling for interactive metabolomics: tools for studying the dynamics of metabolome-macromolecule interactions. Metabolomics. 2012;8:52–63.
3. Daykin Clare A., Foxall Peta J.D., Connor Susan C., Lindon John C., Nicholson Jeremy K. The comparison of plasma deproteinization methods for the detection of low-molecular-weight metabolites by 1H Nuclear Magnetic Resonance Spectroscopy. Anal. Biochem. 2002;304:220–230. [PubMed]
4. Tiziani Stefano, Emwas Abdul-Hamid, Lodi Alessia, Ludwig Christian, Bunce Christopher M., Viant Mark R., Gunther Ulrich L. Optimized metabolite extraction from blood serum for 1H nuclear magnetic resonance spectroscopy. Anal. Biochem. 2008;377(1):16–23. [PubMed]

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