2024 / 02

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DOI: 10.24075/brsmu.2024.013

ORIGINAL RESEARCH

Determining optimal ambient ionization mass spectrometry data pre-processing parameters in neurosurgery

Zavorotnyuk DS1, Sorokin AA1, Bormotov DS1, Eliferov VA1, Bocharov KV2, Pekov SI1,3,4, Popov IA1,4
About authors

1 Moscow Institute of Physics and Technology, Moscow, Russia

2 Semenov Federal Research Center for Chemical Physics of the Russian Academy of Sciences, Moscow, Russia

3 Skolkovo Institute of Science and Technology, Moscow, Russia

4 Siberian State Medical University, Tomsk, Russia

Correspondence should be addressed: Denis S. Zavorotnyuk
Institutskiy per., 9, str. 7, Dolgoprudny, Moscow Region, 141701; moc.liamg@kuyntorovaz.sined

About paper

Funding: the study was performed within the framework of the state assignment of the Ministry of Science and Higher Education of the Russian Federation (agreement № 075-03-2022-107, project № 0714-2020-0006). The study involved the use of equipment of the Semenov Federal Research Center for Chemical Physics RAS.

Author contribution: Zavorotnyuk DS — data acquisition and interpretation, software development, manuscript writing and editing; Sorokin AA — study planning, data analysis and interpretation, manuscript editing; Bormotov DS — data acquisition and interpretation, manuscript writing; Eliferov VA — financial support of the experiment; Bocharov KV — data acquisition; Pekov SI — study planning, data analysis and interpretation, manuscript draft writing and manuscript text finalization; Popov IA — project management, financial support.

Compliance with ethical standards: the study was approved by the Ethics Committee of the Burdenko Research Institute of Neurosurgery (protocols № 40 dated 12 April 2016 and № 131 dated 17 July 2018) and conducted in accordance with the principles of the Declaration of Helsinki (2000) and its subsequent revisions. All patients submitted the informed consent to study participation and the use of biomaterial for scientific purposes.

Received: 2024-12-19 Accepted: 2024-03-03 Published online: 2024-04-27
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Fig. 1. Comparison of peaks in mass scans of neoplastic tumors and non-neoplastic specimens samples
Fig. 2. Screen-captured image of the Mass-Spectrum Observer application window with the spectrum pre-processing parameter control panel
Fig. 3. Screen-captured of the Mass-Spectrum Observer application window with the plots corresponding to the spectra yielded after applying the pre-processing procedure
Fig. 4. Determining peak positions. The emergence of peaks, the distance between which in the wide-range low-resolution mass scan of negative ions obtained at suboptimal processing parameter values is less than two resolutions of the instrument in this ion detection mode (duplicate peaks)
Fig. 5. Determining peak positions. A missed significant peak in the narrow-range high-resolution mass scan of negative ions obtained at suboptimal processing parameter values
Table 1. Optimal SNR values, which correspond to the LASSO models with minimal AIC values
Table 2. Possible HWS, TA, and TBP values
Table 3. Optimal HWS, TA and TBP values acquired by manual evaluation