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Isotope distribution information accompanied with high-resolution MS spectra exploited at its full potential

Mass spectrometry (MS) is used for determining masses of particles and the elemental composition of a sample or molecule, and for elucidating the chemical structures of molecules, such as peptides and other chemical compounds.

In more detail, one of the main difficulties when using MS in bio-molecular MS, is that the isotopic distribution of polypeptides, which may consist of hundreds amino acids and thousands of atoms, is very hard to compute, let alone to recognize in a MS spectrum. Such a computation may require computing times which are beyond present-day capacities when a straightforward combinatorial approach is used. A case in point are the prior art methods for computing the isotope distribution of a molecule which typically are not able to attain a high speed, require a large memory, a high number of details need to be calculated, and often computational problems such as numerical overflow and numerical inaccuracies occur. Furthermore, prior art techniques for identifying a molecule from based on the observed isotope distribution an isotopic distribution may typically include a trial-and-error or fitting technique which requires a multitude of such computations. The algorithms applied in PhosphoMap® bypass this trial-and-error approach, because they operate directly on the observed isotope distribution to infer the elemental composition.

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