Quantifying the Uncertainties of Fitted MS Peak Intensities

Statistical precision of the intensities retrieved from constrained fitting of overlapping peaks in high-resolution mass spectra

Cubison, M. J. and Jimenez, J. L.
Atmos. Meas. Tech., 8, 2333-2345, doi:10.5194/amt-8-2333-2015

Using TOFWERK’s data-analysis package Tofware, the retrieval of information from your MS goes far beyond simple centroid peak recognition. Many isobaric species can be identified and their intensities calculated through a powerful peak-fitting algorithm, maximizing the information one may extract from the data. However, quantifying the uncertainties on the fitted intensities of the overlapping peaks is a painstaking task, whose complexity precludes simple calculation and application. Until now, that is.

In a new publication, Cubison and Jimenez use  simulations of peak-fits to millions of synthetic spectra to develop a generalized parametrization which can estimate the precision on fitted peak intensities for peaks separated by as little as a sixth of full-width at half-maximum. Integration of this into Tofware delivers error estimates for peak intensities not only for visually-separable peaks, but also for heavily-overlapping peaks in the presence of much stronger neighbors. The error estimates are calculable not only for single MS, but also for individual data points along a data time-series such as an LC run. Don’t just quote your results: prove them!


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