New paper published

The paper “Fundamental definitions and confusions in mass spectrometry about mass assignment, centroiding and resolution” authored by Jan Urban, Nils Kristian Afseth, and Dalibor Stys, is published in TRAC Trends in Analytical Chemistry 53, 2014, pages 126 – 136.


Even though the main steps of preprocessing and data analysis in liquid/gas chromatography coupled to mass spectrometry (MS) have been frequently reviewed in recent years, little attention has been paid to the initial processing of these data, from mass detection and centroiding to the use of the fundamental definitions, such as resolution. This article presents a current approach to the decomposition of the mass spectrum into mass peaks and the estimation of mass-centroid positions. We discuss recommendations on the use of fundamental definitions. We introduce the topological terms of distinguishability and discriminability to differentiate between the theoretical ability of a detector to distinguish adjacent MS peaks, and what can be achieved in practice.