= Emerging. More than 5 years before clinical availability. (9.82%)
= Expected to be clinically available in 1 to 4 years. (12.95%)
= Clinically available now. (22.77%)
MSACL 2018 EU : Liigand

MSACL 2018 EU Abstract

Topic: Small Molecules

Podium Presentation in the Ether on Thursday at 11:00 (Chair: Christiane Auray-Blais)

Semi-Quantitative LC/ESI/MS Analysis Using Predictive Models of ESI Ionization Efficiencies

Jaanus Liigand (Presenter)
University of Tartu

Presenter Bio(s): I am third-year analytical chemistry PhD student from University of Tartu, studying standard substance free quantification in LC/ESI/MS analysis

Authors: Jaanus Liigand (1), Piia Liigand (1), Mari Ojakivi (1), Karl Kaupmees (1), Anneli Kruve (1)(2)
(1) University of Tartu, Estonia; (2) Freie Universität Berlin, Germany

Abstract

Until now, in the discovery of metabolites and in the absence of standard substances in LC/MS analyses equal ionization efficiencies are assumed. This may lead to misunderstandings of the processes occurring in organisms as concentrations of some metabolites can be up to 5 orders of magnitude over- or underestimated. By prediction of ionization efficiencies in both positive and negative electrospray ionization and in biological matrices the accuracy of such predictions can be improved, the best prediction being a 4-times mismatch with reality allowing for more accurate semi-quantitative analysis. This prediction method is user-friendly, as it uses 2D structures of the analytes and a small set of calibration compounds incorporated in the analytical run; thus, enabling quicker and more accurate estimation of the abundance of compounds of interest.


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