PuSH - Publication Server of Helmholtz Zentrum München: QSRR modeling for metabolite standards analyzed by two different chromatographic columns using multiple linear regression.

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Zisi, C.* ; Sampsonidis, I.* ; Fasoula, S.* ; Papachristos, K.* ; Witting, M. ; Gika, H.G.* ; Nikitas, P.* ; Pappa-Louisi, A.*

QSRR modeling for metabolite standards analyzed by two different chromatographic columns using multiple linear regression.

Metabolites 7:7 (2017)

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Modified quantitative structure retention relationships (QSRRs) are proposed and applied to describe two retention data sets: A set of 94 metabolites studied by a hydrophilic interaction chromatography system under organic content gradient conditions and a set of tryptophan and its major metabolites analyzed by a reversed-phase chromatographic system under isocratic as well as pH and/or simultaneous pH and organic content gradient conditions. According to the proposed modification, an additional descriptor is added to a conventional QSRR expression, which is the analyte retention time, tR(R), measured under the same elution conditions, but in a second chromatographic column considered as a reference one. The 94 metabolites were studied on an Amide column using a Bare Silica column as a reference. For the second dataset, a Kinetex EVO C18 and a Gemini-NX column were used, where each of them was served as a reference column of the other. We found in all cases a significant improvement of the performance of the QSRR models when the descriptor tR(R) was considered.

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