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Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/19697

Title: On the Fine Isotopic Distribution and Limits to Resolution in Mass Spectrometry
Authors: Dittwald, Piotr
Valkenborg, Dirk
Claesen, Jürgen
Rockwood, Alan
Gambin, Anna
Issue Date: 2015
Citation: Journal of the American Society for Mass Spectrometry, 26 (10), p. 1732-1745
Abstract: Mass spectrometry enables the study of increasingly larger biomolecules with increasingly higher resolution, which is able to distinguish between fine isotopic variants having the same additional nucleon count, but slightly different masses. Therefore, the analysis of the fine isotopic distribution becomes an interesting research topic with important practical applications. In this paper, we propose the comprehensive methodology for studying the basic characteristics of the fine isotopic distribution. Our approach uses a broad spectrum of methods ranging from generating functions—that allow us to estimate the variance and the information theory entropy of the distribution—to the theory of thermal energy fluctuations. Having characterized the variance, spread, shape, and size of the fine isotopic distribution, we are able to indicate limitations to high resolution mass spectrometry. Moreover, the analysis of “thermorelativistic” effects (i.e., mass uncertainty attributable to relativistic effects coupled with the statistical mechanical uncertainty of the energy of an isolated ion), in turn, gives us an estimate of impassable limits of isotopic resolution (understood as the ability to distinguish fine structure peaks), which can be moved further only by cooling the ions. The presented approach highlights the potential of theoretical analysis of the fine isotopic distribution, which allows modeling the data more accurately, aiming to support the successful experimental measurements.
Notes: Correspondence to: Alan Rockwood; e-mail: alan.rockwood@aruplab.com, Anna Gambin; e-mail: aniag@mimuw.edu.pl
URI: http://hdl.handle.net/1942/19697
DOI: 10.1007/s13361-015-1180-4
ISI #: 000361073200012
ISSN: 1044-0305
Category: A1
Type: Journal Contribution
Validation: ecoom, 2016
Appears in Collections: Research publications

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