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

Zisi, C., Sampsonidis, I. , Fasoula, S., Papachristos, K., Witting, M., Gika, H., Nikitas, P. and Pappa-Louisi, A. (2017) QSRR modeling for metabolite standards analyzed by two different chromatographic columns using multiple linear regression. Metabolites, 7(1), 7. (doi: 10.3390/metabo7010007) (PMID:28208794)

Abstract

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.

• Item Type: Articles
• Status: Published
• Refereed: Yes
• Glasgow Author(s) Enlighten ID: Sampsonidis, Mr Ioannis
• Authors: Zisi, C., Sampsonidis, I., Fasoula, S., Papachristos, K., Witting, M., Gika, H., Nikitas, P., and Pappa-Louisi, A.
• College/School: College of Science and Engineering > School of Engineering > Infrastructure and Environment
• Journal Name: Metabolites
• Publisher: MDPI
• ISSN: 2218-1989
• ISSN (Online): 2218-1989
• Published Online: 09 February 2017
• Copyright Holders: Copyright © 2017 The Authors
• First Published: First published in Metabolites 7(1):7
• Publisher Policy: Reproduced under a Creative Commons License