deisotoping

Deisotoping refers to the process of removing or reducing the contribution of isotopic variants of a molecule from analytical data. Isotopes are atoms of the same element that have different numbers of neutrons, resulting in different atomic masses. In mass spectrometry, for example, a molecule containing naturally occurring isotopes like carbon-13 will appear as a cluster of peaks at slightly different masses, rather than a single peak. Deisotoping aims to identify and subtract these isotopic contributions to isolate the signal from the monoisotopic mass, which is the mass of the molecule containing only the most abundant isotopes.

This process is crucial for accurate molecular weight determination, identification, and quantification. By removing isotopic interference, the signal-to-noise ratio can be improved, and the true mass of the target compound can be more precisely determined. Deisotoping algorithms are commonly employed in software packages used for analyzing mass spectrometry data, particularly in proteomics, metabolomics, and drug discovery. These algorithms typically work by recognizing characteristic isotopic patterns and using them to predict and subtract the contribution of heavier isotopes from the observed spectrum. The success of deisotoping depends on the quality of the data and the complexity of the sample matrix.