AI-powered insights into the UniSpray ionization in supercritical fluid chromatography-mass spectrometry
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11160%2F25%3A10505666" target="_blank" >RIV/00216208:11160/25:10505666 - isvavai.cz</a>
Result on the web
<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=9bELkhstTm" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=9bELkhstTm</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.chroma.2025.466064" target="_blank" >10.1016/j.chroma.2025.466064</a>
Alternative languages
Result language
angličtina
Original language name
AI-powered insights into the UniSpray ionization in supercritical fluid chromatography-mass spectrometry
Original language description
Selection of the optimal makeup solvent composition is critical for achieving sensitive and reproducible ionization in supercritical fluid chromatography-mass spectrometry (SFC-MS). This study investigated the ionization processes in a spray-based ionization source called UniSpray (US), by an artificial neural network driven approach, emphasizing the effect of makeup solvent composition. A set of compounds with different physicochemical properties was analyzed using a generic SFC method and 24 makeup solvents. Artificial neural networks were used to correlate molecular descriptors with MS responses and to identify key analyte properties affecting ionization. Statistical analysis of this extensive dataset revealed significant differences in ionization efficiency compared to electrospray ionization (ESI), depending on makeup solvent composition and analyte properties. While US outperformed ESI for 82 % of compounds, certain analytes, including basic beta-blockers, fluorine-substituted compounds, and small lipophilic molecules, benefited from ESI. Optimized makeup solvent compositions differed notably between ESI and US. For example, ethanol and isopropanol were recommended for US+ but not for ESI+. The use of water and ammonia also affected MS responses differently between sources and ionization modes, with optimal concentrations varying depending on the analyte and organic modifier of the SFC mobile phase. This study highlights key differences between SFC-ESI-MS and SFC-US-MS ionization efficiency and demonstrates the utility of data-driven methodologies for faster and more efficient method development.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
30104 - Pharmacology and pharmacy
Result continuities
Project
<a href="/en/project/GA21-27270S" target="_blank" >GA21-27270S: Supercritical fluid chromatography: Investigation of fundamental aspects of an innovative alternative to current separation techniques</a><br>
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2025
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Chromatography A
ISSN
0021-9673
e-ISSN
1873-3778
Volume of the periodical
1756
Issue of the periodical within the volume
August
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
17
Pages from-to
466064
UT code for WoS article
001504611800004
EID of the result in the Scopus database
2-s2.0-105006676501