METHOD AND DEVICE FOR ESTIMATING THE ELEMENTAL COMPOSITION OF A MOLECULE FROM AN ISOTOPIC DISTRIBUTION

摘要

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 £ ± E i± n ± = F i , whereby the set of numbers F i comprises said set of relative peak heights from the aggregated isotopic distribution and the coefficients E i± of said linear system comprise powers and/or power sums of roots r ±,i ± . The present invention also provides a method for analysing at least part of an isotopic distribution of a sample, comprising obtaining data comprising at least one probability q j with which a j 'th aggregated isotopic variant of said molecule with mass number A j occurs within said aggregated isotopic distribution; and computing a probability q i with 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 j .