Vlaamse Instelling Voor Technologisch Onderzoek (vito) Nv

Piotr Dittwald

Dirk Valkenborg

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

Piotr Dittwald