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Author: stephen stein

Displaying records 11 to 20 of 41 records.
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11. ThermoML an XML-based Approach for Storage and Exchange of Experimental and Critically Evaluated Thermophysical and Thermochemical Property Data. 5. Speciation and Complex Equilibria
Published: 1/7/2011
Authors: Michael Frenkel, Vladimir Diky, Robert D Chirico, Robert Nathan Goldberg, Heiko Heerklotz, John E. Ladbury, David P. Remeta, John H. Dymond, Anthony R.H. Goodwin, Kenneth N. Marsh, William A. Wakeham, Stephen E Stein, Paul L Brown, Erich Koenigsberger, Peter A Williams
Abstract: ThermoML is an XML-based approach for storage and exchange of experimental and critically evaluated thermophysical and thermochemical property data. Extensions to the ThermoML schema for the representation of speciation and complex equilibria are des ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=906899

12. Electrospray Tandem Quadrupole Fragmentation of Quinolone Drugs and Related Ions. On the Reversibility of Water Loss from Protonated Molecules
Published: 11/30/2010
Authors: Pedatsur Neta, Bhaskar Godugu, Yuxue Liang, Yamil Simon, Xiaoyu Yang, Stephen E Stein
Abstract: Selected reaction monitoring (SRM) of quinolone drugs showed1 different sensitivities in aqueous solution vs. biological extract. The authors suggested formation of two singly protonated ions with different behavior, one undergoing loss of H^d2^O and ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=906110

13. Depletion of Abundant Plasma Proteins and Limitations of Plasma Proteomics
Published: 10/1/2010
Authors: Chengjian Tu, Paul A Rudnick, Misti Y. Martinez, Kristin L. Cheek, Stephen E Stein, Robert J. Slebos, Daniel C. Liebler
Abstract: Immunoaffinity depletion of high abundance plasma proteins is frequently employed to enhance detection of lower abundance proteins in both shotgun and targeted proteomic analyses. Here we present a detailed evaluation of the Agilent Multiple Affinit ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=905138

14. Unique para-effect in electron ionization mass spectra of bis(perfluoroacyl) derivatives of bifunctional aminobenzenes
Published: 9/15/2010
Authors: Kirill V. Tretyakov, Nino Guram Todua, Roman S. Borisov, Vladimir G. Zaikin, Stephen E Stein, Anzor I. Mikaia
Abstract: A new kind of "para-effect" under EI conditions has been discovered for a series of bis(perfluoroacyl) derivatives of o-, m- and p- phenylendiamines, hydroxybenzeneamines and mercaptobenzeneamines of a common structure RCOX C^d6^H^d4^ NHCOR (X = NH, ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=905023

15. Monte Carlo / RRKM / Classical Trajectories Modeling of Collisional Excitation and Dissociation of n-Butylbenzene Ion in Multipole Collision Cells of Tandem Mass Spectrometers
Published: 5/18/2010
Authors: Vadim Dmitrievich Knyazev, Stephen E Stein
Abstract: The two-channel reaction of collision-induced dissociation (CID) of the n-butylbenzene cation under the conditions of multipole collision cells of tandem mass spectrometers was studied computationally. The results were compared with the experimental ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=905170

16. Effect of N-Terminal Glutamic Acid and Glutamine on Fragmentation of Peptide Ions
Published: 3/27/2010
Authors: Bhaskar Godugu, Pedatsur Neta, Yamil Simon, Stephen E Stein
Abstract: A prominent dissociation path for electrospray generated tryptic peptide ions is the dissociation of the peptide bond linking the second and third residues from the amino-terminus. The formation of the resulting b^d2^ and y^dn-2^ fragments has been r ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=905100

17. Classical Trajectories and RRKM Modeling of Collisional Excitation and Dissociation of Benzylammonium and tert Butyl Benzylammonium Ions in a Quadrupole-Hexapole-Quadrupole Tandem Mass Spectrometer
Published: 3/1/2010
Authors: Vadim Dmitrievich Knyazev, Stephen E Stein
Abstract: Collision-induced dissociation of the benzylammonium and the 4-tert butyl benzylammonium ions was studied experimentally in an electrospray ionization quadrupole-hexapole-quadrupole tandem mass spectrometer. Ion fragmentation efficiencies were determ ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=901075

18. Application of Histograms in Evaluation of Large Collections of Gas Chromatographic Retention Indices
Published: 9/18/2009
Authors: Zenkevich G. Igor, Valeri Ivan Babushok, Peter J Linstrom, Edward White, Stephen E Stein
Abstract: The effective use of gas chromatographic retention data presented in the form of reten¬tion indices (RI) requires the development of a compre¬hensive structure-based digital archive of retention parameters. Development of such an archive includes the ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=902129

19. Collisional Energy Dependence of Peptide Ion Fragmentation
Published: 3/1/2009
Authors: Pedatsur Neta, Y Simon-Manso, Xiaoyu Yang, Stephen E Stein
Abstract: The energy dependence of fragmentation in a collision cell was measured for 2100 peptide ions derived from the digestion of twenty four common proteins. Most proteins were digested by trypsin and derived peptides were divided into several classes, de ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=832215

20. The Drosophila melanogaster PeptideAtlas facilitates the use of peptide data for improved fly proteomics and genome annotation
Published: 2/11/2009
Authors: Sandra Loevenich, Erich Brunner, Nichole King, Stephen E Stein, Ernst Hafen, Rudolf Aebersold
Abstract: Background: Crucial foundations of any quantitative systems biology experiment are correct genome and proteome annotations in the reference databases used. Protein databases compiled from high quality empirical protein identifications, which are - in ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=832370



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