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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.
Obradović D, Stavrianidi A, Fedorova E, Bogojević A, Shpigun O, Buryak A, Lazović S. Obradović D, et al. Among authors: bogojevic a. J Chromatogr A. 2024 Mar 29;1719:464731. doi: 10.1016/j.chroma.2024.464731. Epub 2024 Feb 10. J Chromatogr A. 2024. PMID: 38377661