Universiteit Antwerpen

Vito Nv

Frank Sobott

Jef Hooyberghs

Dirk Valkenborg

Kris Laukens

Frederik Lermyte

The present invention provides a method for the determination of the monoisotopic mass of a macromolecule from a mass Mspectrometry spectrum of said macromolecule based on the experimentally determined most abundant mass, with accuracy in the low parts-per-million (ppm) range. The method uses a simple, double-linear model for predicting the monoisotopic mass based on the experimentally determined most abundant mass, comprising the steps of (a) deriving the most abundant mass MMostAb from the spectrum; and (b) calculating the monoisotopic mass Mfrom the most abundant mass M, using M=a+&#x3b2;M+&#x3b5;; wherein &#x3b2; is a scalar slope obtainable by fitting the slope of monoisotopic mass versus most abundant mass for a plurality of macromolecules from a macromolecule database; and &#x3b5; is a scalar residue of the form &#x3b5;=&#x3b5;+s, &#x3b5;being an integer, and &#x3b5;being a sawtooth function of M.

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Leeds, United Kingdom

Frank Sobott