A comparative study of the predictive performance of different descriptor calculation tools: Molecular-based elution order modeling and interpretation of retention mechanism for isomeric compounds from METLIN database

Obradović, Darija; Stavrianidi, Andrey; Fedorova, Elizaveta; Bogojević, Aleksandar; Shpigun, Oleg; Buryak, Aleksey; Lazović, Saša

doi:10.1016/j.chroma.2024.464731

Journal of Chromatography A

2024

DOI: 10.1016/j.chroma.2024.464731

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A comparative study of the predictive performance of different descriptor calculation tools: Molecular-based elution order modeling and interpretation of retention mechanism for isomeric compounds from METLIN database

Darija Obradović,

Andrey Stavrianidi,

Elizaveta Fedorova

et al.

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A comparative study of the predictive performance of different descriptor calculation tools: Molecular-based elution order modeling and interpretation of retention mechanism for isomeric compounds from METLIN database

Cited by 1 publication

References 49 publications

Development of deep learning software to improve HPLC and GC predictions using a new crown-ether based mesogenic stationary phase and beyond

Development of deep learning software to improve HPLC and GC predictions using a new crown-ether based mesogenic stationary phase and beyond

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