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http://hdl.handle.net/1942/16729
Title: | BRAIN 2.0: Time and Memory Complexity Improvements in the Algorithm for Calculating the Isotope Distribution | Authors: | Dittwald, Piotr VALKENBORG, Dirk |
Issue Date: | 2014 | Source: | JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, 25 (4), p. 588-594 | Abstract: | Abstract. Recently, an elegant iterative algorithm called BRAIN (Baffling Recursive Algorithm for Isotopic distributioN calculations) was presented. The algorithm is based on the classic polynomial method for calculating aggregated isotope distributions, and it introduces algebraic identities using Newton-Girard and Viète’s formulae to solve the problem of polynomial expansion. Due to the iterative nature of the BRAIN method, it is a requirement that the calculations start from the lightest isotope variant. As such, the complexity of BRAIN scales quadratically with the mass of the putative molecule, since it depends on the number of aggregated peaks that need to be calculated. In this manuscript, we suggest two improvements of the algorithm to decrease both time and memory complexity in obtaining the aggregated isotope distribution. We also illustrate a concept to represent the element isotope distribution in a generic manner. This representation allows for omitting the root calculation of the element polynomial required in the original BRAIN method. A generic formulation for the roots is of special interest for higher order element polynomials such that root finding algorithms and its inaccuracies can be avoided. | Notes: | Dittwald, P (reprint author), Univ Warsaw, Coll Interfac Individual Studies Math & Nat Sci, Warsaw, Poland. piotr.dittwald@mimuw.edu.pl | Keywords: | isotopic distribution; isotopic abundance’s ratios; mass spectrometry; proteomics; BRAIN algorithm | Document URI: | http://hdl.handle.net/1942/16729 | ISSN: | 1044-0305 | e-ISSN: | 1879-1123 | DOI: | 10.1007/s13361-013-0796-5 | ISI #: | 000333058100010 | Rights: | © The Author(s), 2014. This article is published with open access at Springerlink.com. This article is distributed under the terms of the Creative Commons Attribution License which permits any use, distribution, and reproduction in any medium, provided the original author(s) and the source are credited. | Category: | A1 | Type: | Journal Contribution | Validations: | ecoom 2015 |
Appears in Collections: | Research publications |
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dittwald 1.pdf | Published version | 470.37 kB | Adobe PDF | View/Open |
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