title: Improved partition equilibrium model for predicting analyte response in electrospray ionization mass spectrometry.
abstract: A previously proposed partition equilibrium model for quantitative prediction of analyte response in electrospray ionization mass spectrometry is modified to yield an improved linear relationship. Analyte mass spectrometer response is modeled by a competition mechanism between analyte and background electrolytes that is based on partition equilibrium considerations. The correlation between analyte response and solution composition is described by the linear model over a wide concentration range and the improved model is shown to be valid for a wide range of experimental conditions. The behavior of an analyte in a salt solution, which could not be explained by the original model, is correctly predicted. The ion suppression effects of 16:0 lysophosphatidylcholine (LPC) on analyte signals are attributed to a combination of competition for excess charge and reduction of total charge due to surface tension effects. In contrast to the complicated mathematical forms that comprise the original model, the simplified model described here can more easily be employed to predict analyte mass spectrometer responses for solutions containing multiple components.
authors.affiliation: Department of Clinical PK/PD, Merck Research Laboratories, Merck & Co. Inc., West Point, PA 19486-0004, USA. Lihong_Du@Merck.com
authors.forename: Lihong
authors.initials: L
authors.lastname: Du
authors.forename: Robert L
authors.initials: RL
authors.lastname: White
mesh_terms: D002623:Chemistry Techniques, Analytical / Q000379:methods*; D008956:Models, Chemical; D021241:Spectrometry, Mass, Electrospray Ionization / Q000379:methods*