The “Molecule Labeling Estimator” is a tool for estimating heavy isotope incorporations of molecules based on mass spectrometry data. The basic concept of the underlying method is to simulate the isotope pattern of the sample molecule for different incorporations and to match those with the isotope pattern of the measured sample. Both peak intensities and accurate masses are used for the scoring that is based on a statistical model introduced in (Böcker et al. 2009). The program comes with an easy-to-use graphical user interface, and allows for batch processing of mass spectra.
Download MoLE
Literature
Ullmann-Zeunert, L.; Muck, A.; Wielsch, N.; Hufsky, F.; Stanton, M.; Bartram, S.; Böcker, S.; Baldwin, I.; Groten, K.; Svatoš, A.
Determination of 15N-incorporation into plant proteins and their absolute quantitation: a new tool to study nitrogen flux dynamics and protein pool sizes elicited by plant-herbivore interactions.
J Proteome Res, 2012. In press, doi: 10.1021/pr300465n.