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Automated Data Reduction for Hydrogen/Deuterium Exchange Experiments (CROSBI ID 548802)

Prilog sa skupa u zborniku | sažetak izlaganja sa skupa | međunarodna recenzija

Kazazić, Saša Automated Data Reduction for Hydrogen/Deuterium Exchange Experiments // 27th Informal Meeting on Mass Spectrometry 2009 / Allmaier, Guenter ; Marchetti-Deschmann ; Traldi, Pietro et al. (ur.). Beč: Vienna University of Technology, 2009. str. 77-77

Podaci o odgovornosti

Kazazić, Saša

engleski

Automated Data Reduction for Hydrogen/Deuterium Exchange Experiments

Mass analysis of proteolytic fragment peptides following hydrogen/deuterium exchange offers a particularly direct and general measure of solvent accessibility (and thus conformation) of solution-phase proteins and their complexes. The primary problem in such mass analyses is reliable and rapid assignment of mass spectral peaks to the correct charge state and degree of deuteration of each fragment peptide, in the presence of substantial overlap between isotopic distributions of target peptides, autolysis products, and other interfering species. Applied data reduction procedure could be divided in four major steps. 1) From all raw files centroid m/z value - intensity pairs are extracted applying appropriate threshold cutoff. 2) By analysis of zero exchange time control experiment data, list of all detected peptides with their charge state is generated. 3) Further reduction is made by selection of peptides for which amino acid sequence assignment was possible. 4) For each selected peptide, abundance weighted average m/z value is calculated based on extracted values for isotopic envelope peaks form cumulative data (step 1). The present automated data analysis program interpreted the entire myoglobin HDX data set in ~1.5 h, a vast improvement over manual interpretation requiring weeks of analysis. Errors in data analysis are also reduced. Moreover, the data can be quickly re- analyzed with different input parameters (e.g., different S/N threshold). The algorithm takes full advantage of high mass resolution in analyzing H/D exchange experiments, and uses a novel method to calculate position and width for each nominal m/z of each peptide. In summary, the analysis program permits much greater speed, reliability, and flexibility for analysis of HDX mass spectral data, and thus promises to extend significantly the range of applications of the HDX method.

H/D exchange; FT-ICR mass spectrometry; automated data reduction

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Podaci o prilogu

77-77.

2009.

objavljeno

Podaci o matičnoj publikaciji

27th Informal Meeting on Mass Spectrometry 2009

Allmaier, Guenter ; Marchetti-Deschmann ; Traldi, Pietro ; Vekey, Karoly

Beč: Vienna University of Technology

978-3-200-01508

Podaci o skupu

27th IMMS 2009, Informal Meeting on Mass Spectrometry

poster

03.05.2009-07.05.2009

Retz, Austrija

Povezanost rada

Kemija