Journal
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
Volume 26, Issue 10, Pages 1732-1745Publisher
SPRINGER
DOI: 10.1007/s13361-015-1180-4
Keywords
fine isotopic distribution; Thermorelativistic effect; Limits to resolution; Mathematical modeling
Funding
- Polish National Science Center [2011/01/B/NZ2/00864]
- EU through the European Social Fund [UDAPOKL, 04.01.01-00-072/09-00]
- bilateral FWO-PAS [VS.005.13]
- START fellowship from the Foundation for Polish Science
- ARUP Laboratories
- SBO grant InSPECtor of the Flemish agency for Innovation by Science and Technology (IWT) [120025]
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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.
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