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QSRR modeling for metabolite standards analyzed by two different chromatographic columns using multiple linear regression.
Metabolites 7:7 (2017)
Verlagsversion
Forschungsdaten
DOI
PMC
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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Publikationstyp
Artikel: Journalartikel
Dokumenttyp
Wissenschaftlicher Artikel
Schlagwörter
Hplc Retention ; Metabolites Identification ; Quantitative Structure Retention Relationship Models
ISSN (print) / ISBN
2218-1989
e-ISSN
2218-1989
Zeitschrift
Metabolites
Quellenangaben
Band: 7
Heft: 1,
Artikelnummer: 7
Verlag
MDPI
Nichtpatentliteratur
Publikationen
Begutachtungsstatus
Peer reviewed
Institut(e)
Research Unit Analytical BioGeoChemistry (BGC)