Please use this identifier to cite or link to this item: http://hdl.handle.net/1942/14605
Full metadata record
DC FieldValueLanguage
dc.contributor.authorDittwald, Piotr-
dc.contributor.authorCLAESEN, Jurgen-
dc.contributor.authorBURZYKOWSKI, Tomasz-
dc.contributor.authorVALKENBORG, Dirk-
dc.contributor.authorGambin, Anna-
dc.date.accessioned2013-02-22T09:53:33Z-
dc.date.available2013-02-22T09:53:33Z-
dc.date.issued2013-
dc.identifier.citationANALYTICAL CHEMISTRY, 85 (4), p. 1991-1994-
dc.identifier.issn0003-2700-
dc.identifier.urihttp://hdl.handle.net/1942/14605-
dc.description.abstractThis Letter presents the R-package implementation of the recently introduced polynomial method for calculating the aggregated isotopic distribution called BRAIN (Baffling Recursive Algorithm for Isotopic distributioN calculations). The algorithm is simple, easy to understand, highly accurate, fast, and memory efficient. The method is based on the application of the Newton-Girard theorem and Viète's formulae to the polynomial coding of different aggregated isotopic variants. As a result, an elegant recursive equation is obtained for computing the occurrence probabilities of consecutive aggregated isotopic peaks. Additionally , the algorithm also allows calculating the center-masses of the aggregated isotopic variants. We propose an implementation which is suitable for high-throughput processing and easily customizable for application in different areas of mass spectral data analysis. A case study demonstrates how the R-package can be applied in the context of protein research, but the software can be also used for calculating the isotopic distribution in the context of lipidomics, metabolomics, glycoscience or even space exploration. More materials, i.e., reference manual, vignette, and the package itself are available at Biconductor online.-
dc.description.sponsorshipPolish National Science Center grant; EU through the European Social Fund; IAP Research Network of the Belgian State (Belgian Science Policy); FWO grant-
dc.language.isoen-
dc.rights© 2013 American Chemical Society.-
dc.titleBRAIN: A Universal Tool for High-Throughput Calculations of the Isotopic Distribution for Mass Spectrometry-
dc.typeJournal Contribution-
dc.identifier.epage1994-
dc.identifier.issue4-
dc.identifier.spage1991-
dc.identifier.volume85-
local.bibliographicCitation.jcatA1-
local.type.refereedRefereed-
local.type.specifiedLetter-
dc.identifier.doi10.1021/ac303439m-
dc.identifier.isi000315326900005-
item.validationecoom 2014-
item.fulltextWith Fulltext-
item.contributorBURZYKOWSKI, Tomasz-
item.contributorGambin, Anna-
item.contributorCLAESEN, Jurgen-
item.contributorDittwald, Piotr-
item.contributorVALKENBORG, Dirk-
item.fullcitationDittwald, Piotr; CLAESEN, Jurgen; BURZYKOWSKI, Tomasz; VALKENBORG, Dirk & Gambin, Anna (2013) BRAIN: A Universal Tool for High-Throughput Calculations of the Isotopic Distribution for Mass Spectrometry. In: ANALYTICAL CHEMISTRY, 85 (4), p. 1991-1994.-
item.accessRightsOpen Access-
crisitem.journal.issn0003-2700-
crisitem.journal.eissn1520-6882-
Appears in Collections:Research publications
Files in This Item:
File Description SizeFormat 
Brain- a universal tool.pdf830.71 kBAdobe PDFView/Open
Show simple item record

SCOPUSTM   
Citations

19
checked on Sep 2, 2020

WEB OF SCIENCETM
Citations

23
checked on Jun 29, 2022

Page view(s)

62
checked on Jun 28, 2022

Download(s)

228
checked on Jun 28, 2022

Google ScholarTM

Check

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.