Prediction of retention time in reversed-phase liquid chromatography as a tool for steroid identification

Article Article scientifique Article Prediction of retention time in reversed-phase liquid chromatography as a tool for steroid identification eng 2016 author Randazzo Giuseppe Marco 796064 author Tonoli David 664012 author Hambye Stéphanie 828915 author Guillarme Davy 623637 author Jeanneret Fabienne 95348 author Nurisso Alessandra 727149 author Goracci Laura 831197 author Boccard Julien 0000-0001-5913-9566 507373 author Rudaz Serge 0000-0002-4180-5417 28978 8-16 10.1016/j.aca.2016.02.014 0003-2670 The untargeted profiling of steroids constitutes a growing research field because of their importance as biomarkers of endocrine disruption. New technologies in analytical chemistry, such as ultra highpressure liquid chromatography coupled with mass spectrometry (MS), offer the possibility of a fast and sensitive analysis. Nevertheless, difficulties regarding steroid identification are encountered when considering isotopomeric steroids. Thus, the use of retention times is of great help for the unambiguous identification of steroids. In this context, starting from the linear solvent strength (LSS) theory, quantitative structure retention relationship (QSRR) models, based on a dataset composed of 91 endogenous steroids and VolSurf þ descriptors combined with a new dedicated molecular fingerprint, were developed to predict retention times of steroid structures in any gradient mode conditions. Satisfactory performance was obtained during nested cross-validation with a predictive ability (Q2) of 0.92. The generalisation ability of the model was further confirmed by an average error of 4.4% in external prediction. This allowed the list of candidates associated with identical monoisotopic masses to be strongly reduced, facilitating definitive steroid identification. Retention time prediction Steroids Isotopomers identification LSS theory Reversed-phase liquid chromatography Quantitative structure retention relationships Dewey 615 31 Section des sciences pharmaceutiques 17 false 881 Sciences analytiques Analytica chimica acta 916 0f925091-f227-4a0a-9a1e-2e1bf39cd8af Article (Published version) Restricted 2016.pdf 2192680 application/pdf restrictedAccess Faculté des sciences / Section des sciences pharmaceutiques

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Prediction of retention time in reversed-phase liquid chromatography as a tool for steroid identification	Analytica chimica acta			2016	627	1

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Hambye, Stéphanie