TY  - JOUR
AU  - Stepanović, Stepan
AU  - Ekmekciu, Lysi
AU  - Alghanem, Bandar
AU  - Hopfgartner, Gérard
PY  - 2024
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7635
AB  - Utilizing a data-driven approach, this study investigates modifier effects on compensation voltage in differential mobility spectrometry–mass spectrometry (DMS-MS) for metabolites and peptides. Our analysis uncovers specific factors causing signal suppression in small molecules and pinpoints both signal suppression mechanisms and the analytes involved. In peptides, machine learning models discern a relationship between molecular weight, topological polar surface area, peptide charge, and proton transfer-induced signal suppression. The models exhibit robust performance, offering valuable insights for the application of DMS to metabolites and tryptic peptides analysis by DMS-MS.
PB  - Wiley
T2  - Journal of Mass Spectrometry
T1  - Insights into modifiers effects in differential mobility spectrometry: A data science approach for metabolomics and peptidomics
VL  - 59
IS  - 6
DO  - 10.1002/jms.5039
ER  - 

@article{
author = "Stepanović, Stepan and Ekmekciu, Lysi and Alghanem, Bandar and Hopfgartner, Gérard",
year = "2024",
abstract = "Utilizing a data-driven approach, this study investigates modifier effects on compensation voltage in differential mobility spectrometry–mass spectrometry (DMS-MS) for metabolites and peptides. Our analysis uncovers specific factors causing signal suppression in small molecules and pinpoints both signal suppression mechanisms and the analytes involved. In peptides, machine learning models discern a relationship between molecular weight, topological polar surface area, peptide charge, and proton transfer-induced signal suppression. The models exhibit robust performance, offering valuable insights for the application of DMS to metabolites and tryptic peptides analysis by DMS-MS.",
publisher = "Wiley",
journal = "Journal of Mass Spectrometry",
title = "Insights into modifiers effects in differential mobility spectrometry: A data science approach for metabolomics and peptidomics",
volume = "59",
number = "6",
doi = "10.1002/jms.5039"
}

Stepanović, S., Ekmekciu, L., Alghanem, B.,& Hopfgartner, G.. (2024). Insights into modifiers effects in differential mobility spectrometry: A data science approach for metabolomics and peptidomics. in Journal of Mass Spectrometry
Wiley., 59(6).
https://doi.org/10.1002/jms.5039

Stepanović S, Ekmekciu L, Alghanem B, Hopfgartner G. Insights into modifiers effects in differential mobility spectrometry: A data science approach for metabolomics and peptidomics. in Journal of Mass Spectrometry. 2024;59(6).
doi:10.1002/jms.5039 .

Stepanović, Stepan, Ekmekciu, Lysi, Alghanem, Bandar, Hopfgartner, Gérard, "Insights into modifiers effects in differential mobility spectrometry: A data science approach for metabolomics and peptidomics" in Journal of Mass Spectrometry, 59, no. 6 (2024),
https://doi.org/10.1002/jms.5039 . .

TY  - JOUR
AU  - Stepanović, Stepan
AU  - Hopfgartner, Gérard
PY  - 2023
UR  - https://cer.ihtm.bg.ac.rs/handle/123456789/7222
AB  - A simple theoretical approach is developed that can be used to predict the preference of ion adduct formation (with alkali Li+, Na+, K+ and alkaline earth Ca2+, Mg2+ metals) in electrospray ionization mass spectrometry (ESI-MS) of succinic acid, associated with several protonation/deprotonation equilibria. The applied strategy consists of using a vacuum environment as well as both implicit and explicit solvation of reactive sites and density functional theory as the method of choice. These distinct levels of theory mimic the smooth transition between the condensed environment and free ion in the gas phase. Good correlation between the Gibbs free energies for protonation/adduct formation processes with peak observation in the obtained mass spectra provide insight into the physical basis behind adduct preference and selectivity. This signifies the relationship between microscopic interactions, ionization efficiency, and types of ions that reach the detector.
PB  - American Chemical Society (ACS)
T2  - Journal of the American Society for Mass Spectrometry
T1  - Predicting Preferences for Adduct Formation in Electrospray Ionization: The Case Study of Succinic Acid
VL  - 34
IS  - 4
SP  - 562
EP  - 569
DO  - 10.1021/jasms.2c00297
ER  - 

@article{
author = "Stepanović, Stepan and Hopfgartner, Gérard",
year = "2023",
abstract = "A simple theoretical approach is developed that can be used to predict the preference of ion adduct formation (with alkali Li+, Na+, K+ and alkaline earth Ca2+, Mg2+ metals) in electrospray ionization mass spectrometry (ESI-MS) of succinic acid, associated with several protonation/deprotonation equilibria. The applied strategy consists of using a vacuum environment as well as both implicit and explicit solvation of reactive sites and density functional theory as the method of choice. These distinct levels of theory mimic the smooth transition between the condensed environment and free ion in the gas phase. Good correlation between the Gibbs free energies for protonation/adduct formation processes with peak observation in the obtained mass spectra provide insight into the physical basis behind adduct preference and selectivity. This signifies the relationship between microscopic interactions, ionization efficiency, and types of ions that reach the detector.",
publisher = "American Chemical Society (ACS)",
journal = "Journal of the American Society for Mass Spectrometry",
title = "Predicting Preferences for Adduct Formation in Electrospray Ionization: The Case Study of Succinic Acid",
volume = "34",
number = "4",
pages = "562-569",
doi = "10.1021/jasms.2c00297"
}

Stepanović, S.,& Hopfgartner, G.. (2023). Predicting Preferences for Adduct Formation in Electrospray Ionization: The Case Study of Succinic Acid. in Journal of the American Society for Mass Spectrometry
American Chemical Society (ACS)., 34(4), 562-569.
https://doi.org/10.1021/jasms.2c00297

Stepanović S, Hopfgartner G. Predicting Preferences for Adduct Formation in Electrospray Ionization: The Case Study of Succinic Acid. in Journal of the American Society for Mass Spectrometry. 2023;34(4):562-569.
doi:10.1021/jasms.2c00297 .

Stepanović, Stepan, Hopfgartner, Gérard, "Predicting Preferences for Adduct Formation in Electrospray Ionization: The Case Study of Succinic Acid" in Journal of the American Society for Mass Spectrometry, 34, no. 4 (2023):562-569,
https://doi.org/10.1021/jasms.2c00297 . .