Using artificial neural networks to elucidate retention interactions on stationary phases with amine moieties dedicated to supercritical fluid chromatography

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11160%2F25%3A10487665" target="_blank" >RIV/00216208:11160/25:10487665 - isvavai.cz</a>

Result on the web

<a href="https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=3GBTUpNcCH" target="_blank" >https://verso.is.cuni.cz/pub/verso.fpl?fname=obd_publikace_handle&handle=3GBTUpNcCH</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.seppur.2024.129965" target="_blank" >10.1016/j.seppur.2024.129965</a>

Result language

angličtina

Original language name

Using artificial neural networks to elucidate retention interactions on stationary phases with amine moieties dedicated to supercritical fluid chromatography

Original language description

The retention mechanisms of small molecules on a wide range of stationary phases using different mobile phase compositions are one of the most discussed topics in current state-of-the-art supercritical fluid chromatography (SFC). Although various theories have been published on retention behavior, prediction, and stability over time, an in-depth insight into the mechanisms is still lacking. Our study focused on the description of the retention mechanisms on columns with amine moieties, i.e., 2-ethylpyridine, 2-picolylamine, 1-aminoanthracene, and diethylamine, dedicated to SFC, using three different compositions of organic modifier, i.e., methanol, methanol + 10 mmol/L NH3, and methanol + 2 % H2O, in CO2. An extensive set of analytes characterized by more than 200 molecular descriptors was used. The importance of the effect of each molecular descriptor on the retention behavior was determined by artificial neural networks. Thus, the descriptors increasing and/or decreasing retention on individual columns using different mobile phase compositions were defined. The data collected over one year of column use were statistically evaluated to describe the retention behavior of small molecules on the tested stationary phases using three organic modifiers and to describe the changes in retention behavior over time. As the development of the SFC method can be laborious and time-consuming, this publication offers a detailed description of the interactions taking place between the analyte and the SFC stationary phase. Understanding these fundamental processes will enable faster development of SFC methods using quality-by-design principles.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

30104 - Pharmacology and pharmacy

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)

Publication year

2025

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

Separation and Purification Technology

ISSN

1383-5866

e-ISSN

1873-3794

Volume of the periodical

356

Issue of the periodical within the volume

April

Country of publishing house

NL - THE KINGDOM OF THE NETHERLANDS

Number of pages

13

Pages from-to

129965

UT code for WoS article

001334108300001

EID of the result in the Scopus database

2-s2.0-85205769050