Vito Nv

Universiteit Antwerpen

Vlaamse Instelling Voor Technologisch Onderzoek (Vito) Nv

Dirk Valkenborg

Jef Hooyberghs

Frank Sobott

Frederik Lermyte

Piotr Dittwald

Kris Laukens

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.

Monoisotopic mass determination of macromolecules via mass spectrometry

A method is for the simultaneous identification of one or more chemical compounds contained in a sample, from an analytical measurement of a pool of two or more of the samples. A measured intensity of a first and second signal is representative of an abundance of respectively the first and second chemical compound in the first sample, and a measured intensity of a third and fourth second signal is representative of an abundance of respectively a third and fourth chemical compound in the second sample. The first and third, and the second and fourth compound may be the same or different. The signal intensities are organized in a matrix aof m columns and n rows, in which n is &#x2265;2 and corresponds to the number of chemical compounds in the pool, and m&#x2265;2 and corresponds to the number of samples in the pool.

Method for relative quantification of chemical compounds contained in a mixture of different biological samples

The current invention concerns a method for identifying the elemental composition of and/or quantifying the presence of mono-isotopic elements in a molecule in a sample by computing a solution of a system of linear equations &#x3a3;En=F, whereby the set of numbers Fcomprises said set of relative peak heights from the aggregated isotopic distribution and the coefficients Eof said linear system comprise powers and/or power sums of roots r. The present invention also provides a method for analyzing at least part of an isotopic distribution of a sample, comprising obtaining data comprising at least one probability qwith which a j'th aggregated isotopic variant of said molecule with mass number Aoccurs within said aggregated isotopic distribution; and computing a probability qwith which an i'th aggregated isotopic variant occurs within said aggregated isotopic distribution, by taking a linear combination of said at least one probability q.

Method and device for computing molecular isotope distributing and for estimating the elemental composition of a molecule from an isotopic distribution

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Mol, Belgium

Dirk Valkenborg