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Author: stephen stein
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1. Developing qualitative LC-MS methods for characterization of Vaccinium berry Standard Reference Materials
Published: 9/2/2012
Authors: Mark S Lowenthal, Melissa Meaney Phillips, Catherine A Rimmer, Paul A Rudnick, Yamil Simon, Stephen E Stein, Karen W Phinney
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=911317

2. Extension of ThermoML: The IUPAC Standard for Thermodynamic Data Communications (IUPAC Recommendations 2011)
Published: 9/7/2011
Authors: Michael Frenkel, Robert D Chirico, Vladimir Diky, Paul L Brown, John H. Dymond, Robert Nathan Goldberg, Anthony R.H. Goodwin, Heiko Heerklotz, Erich Koenigsberger, John E. Ladbury, Kenneth N. Marsh, David P. Remeta, Stephen E Stein, William A. Wakeham, Peter A Williams
Abstract: ThermoML is an XML-based approach for storage and exchange of experimental, predicted, and critically evaluated thermophysical and thermochemical property data. Extensions to the ThermoML schema for the representation of speciation, complex equilibri ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=908392

3. Electron Ionization Mass Spectra of Alkylated Sulfabenzamides
Published: 3/30/2011
Authors: Nino Guram Todua, Kirill V. Tretyakov, Roman S. Borisov, Dmitry I. Zhilyaev, Vladimir G. Zaikin, Stephen E Stein, Anzor I. Mikaia
Abstract: Mono-, di- and trialkyl derivatives of "sulfabenzamide" (N-4-aminophenylsulfonyl-benzamide) are prepared and their EI mass spectra are examined. It is found that the fragmentation of N- alkylsulfabenzamides (Alkyl = CH3 to n-C5H11) proceeds via a ver ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=907083

4. Charge States of y Ions in the Collision-Induced Dissociation of Doubly Charged Tryptic Peptide Ions
Published: 2/25/2011
Authors: Pedatsur Neta, Stephen E Stein
Abstract: Bonds that break in collision-induced dissociation (CID) are often weakened by a nearby proton, which can, in principle, be carried away by either of the product fragments. Since peptide backbone dissociation is commonly charge-directed, relative int ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=907257

5. Loss of 45 Da from a2 Ions and Preferential Loss of 48 Da from a2 Ions Containing Methionine in Peptide Ion Tandem Mass Spectra
Published: 1/29/2011
Authors: Yamil Simon, Pedatsur Neta, Xiaoyu Yang, Stephen E Stein
Abstract: While analyzing tandem mass spectra of tryptic tripeptides, intense unassigned peaks were observed, which correspond to a neutral loss of 45 Da from a^d2^ ions. From exact mass analysis this loss is ascribed to formamide (or NH^d3^+CO). Elimination o ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=906270

6. 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

7. 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

8. 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

9. 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

10. 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