Laboratory of Ion Dynamics and Analysis of Mass Spectral Data

Head of laboratory Dr.Sci. Valeri V.Raznikov
Created at the end of 1988 year.

Directions of research work:

  1. Development of methods and software packages for acquisition and processing of experimental data (mainly mass spectrometric and chromatographic data).

  2. Mathematical and computer modeling of processes important for new instruments and experimental installation (for mass spectrometry mainly).

The laboratory is working in tight cooperation with the Laboratory of Mass Spectrometry of the Institute, head of laboratory Prof.A.F.Dodonov. For a long time we were working together mainly in fields of organic and kinetic mass spectrometry. One of the main result of this work is a new generation of time-of-flight mass spectrometers with orthogonal acceleration of ions [1, 2]. After supplying of these instruments with electrospray ion sources their applications to investigation of biochemical problems becomes an important area of our joint efforts [3]. In recent time providing of mathematical and software support for design and operation for these new type time-of-flight mass spectrometers [8] is the main field of the laboratory activities.

The base achievements here are:

  1. Windows based (16-bits) package for data acquisition and processing of series of high-resolution time-of-flight mass spectra acquired in electrospray mode of ionization for large biomolecules and other possible samples. A lot of new original functions are realized in the package. Some of them are described in [4, 5]. A new approach for data reduction and evaluation in high-resolution time-of-flight mass spectrometry suitable for enhanced dynamic range of measurements was developed [6].

  2. Theoretical model for heating of ions moving in a gas under influence of a uniform and constant electric field was developed. Interesting unexpected property of this model is a possibility of increased internal ion temperature comparing to the temperature of a buffer gas. This conclusion was indirectly confirmed by some experimental data found in the literature [7].

  3. A new approach for ion heating and decomposition by their rotating in Radio-Frequency Quadrupole (RFQ) ion guides was developed and implemented (in cooperation with the laboratory of Prof. A.F.Dodonov) [11]. The method and software (32-bit code under Windows) for computer simulation of ion motion for this case was developed.

  4. Theoretical model and software package was developed for calculation of charge retention by proposed basic or acidic sites in the biomolecule having experimentally measured intensity distribution for its multicharged ions [9].

  5. A new approach and software package for quantitative determination of target compounds in complicated mixtures by selective digital filtering of mass spectra recorded during chromatographic separation of these mixtures. The method is efficient as compared with conventional selected ion monitoring in cases of overlapping of chromatography peaks and absence of mass lines specific only for the considered target compound. It may be achieved significant - up to ten times better signal-to-noise ratio compared to the best possible one for selected ion monitoring under the same conditions of data recording [5, 10].

Cited publications:

  1. Dodonov A.F., Dodonova T.F., Chernushevich I.V., Raznikov V.V., Tal'roze V.L. USSR patent N1681340 02.87 Bulleten Izobreteniy.

  2. Dodonov A.F., Dodonova T.F., Chernushevich I.V., Raznikov V.V., Tal'roze V.L. Method of mass spectrometric analysis by time of flight of continuous beam of ions and device for effecting this method. PCT Gazette N 6 (1991) p.2005. W091/03071 publ. 07.03.91

  3. Mirgorodskaya E.P., Mirgorodskaya O.A., Dobretsov S.V., Dodonov A.F., Kozlovski V.I., Raznikov V.V. Electrospray mass spectrometric study of mellitin tripsinolysis by a kinetic approach. Analitical Chemistry N17, 1995, v.6 pp. 2864-2869.

  4. Raznikov V.V., Raznikova M.O. Information-analytical mass spectrometry (Computer enhanced mass spectrometry). Monograph. Moscow, Nauka, 248 p. (1992), (Russian).

  5. Raznikov V.V., Pihtelev A.R., Raznikova M.O. and Loboda A.V. New approaches to transformations and analysis of mass spectrometry and chromatography/mass spectrometry information Izv.Acad.Nauk ser. Energ. N1 (1997) 87, (Russian)

  6. V.V.Raznikov, A.R.Pikhtelev, A.F.Dodonov, M.Raznikova A New Approach for Data Reduction and Evaluation in High Resolution Time-of-Flight Mass Spectrometry Using Time-to-Digital Converter Data Recording System Rapid Commun.Mass Spectrom. V 15, 370-375, (2001).

  7. V.V.Raznikov,V.I.Kozlovski, A.F.Dodonov, M.O.Raznikova Heating of ions moving in a gas under the influence of a uniform and constant electric field. Rapid Commun.Mass Spectrom. V 13, 370-375, (1999).

  8. A.F.Dodonov, V.I.Kozlovski, I.V.Soulimenkov, V.V.Raznikov, A.V.Loboda, Zhou Zhen, T.Horvath, H.Wollnik High resolution electrospray ionization orthogonal injection time-of-flight mass spectrometer. Europian Journal of Mass Spectrometry V 6-(2000).

  9. M.O.Raznikova, V.V.Raznikov Estimation of protonation probability of aminoacids in the protein and polypeptides on their electrospray mass spectra. Chemical Physics.20, N.4, p.13-17 (2001), (Russian).

  10. V.V.Raznikov, A.R.Pihtelev, M.O.Raznikova, H.Wollnik, T.Horvath, A.Kraft, Selective digital filtering of mass spectra of chromatography data for determination of "target" compounds in complex mixtures. Advances in Mass Spectrometry 14 (1998).

  11. V.V. Raznikov, I.V. Soulimenkov, V.I. Kozlovski, A.R. Pikhtelev , M.O.Raznikova, T.Horwath, A.A.Kholomeev, Zhen Zhou, H.Wollnik and A.F. Dodonov Ion rotating in a gas filled radio-frequency quadrupole ion guide as a new technique for structural and kinetic investigations of ions. Rapid Commun. Mass Spectrom., v.15,1912-1921,(2001).
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