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Author: stephen stein

Displaying records 21 to 30 of 41 records.
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21. Consecutive Neutral Losses of H^d2^O and C^d2^H^d4^O From N-Terminal Thr-Thr and Thr-Ser in Collision-Induced Dissociation of Protonated Peptides. Position Dependent Water Loss From Single Thr or Ser.
Published: 11/1/2007
Authors: Pedatsur Neta, Quan-Long Pu, Xiaoyu Yang, Stephen E Stein
Abstract: A two-step neutral loss from tryptic peptides containing Thr-Thr or Thr-Ser at their N-terminus is studied. This process also requires a mobile proton (i.e., the number of charges on the peptide is greater than the number of basic amino acids) and ...

22. Development of Database on Gas-Chromatographic Retention Properties of Organic Compounds
Published: 7/2/2007
Authors: Valeri Ivan Babushok, Peter J Linstrom, J J Reed, I G Zenkevich, Robert L Brown, William Gary Mallard, Stephen E Stein
Abstract: A comprehensive database of gas chromatographic properties of chemical compounds has been developed using multiple literature sources. The collection of retention data for non-polar and polar stationary phases currently contains 292,924 data records ...

23. Fragmentation of Leucine Enkephalin as a Function of Laser Fluence in a MALDI TOF-TOF
Published: 4/2/2007
Authors: Jennifer M Campbell, Stephen E Stein, Paul S Blank, Jonathan Epstein, Marvin L Vestal, Alfred L Yergey
Abstract: The effects of laser fluence on ion formation in MALDI was studied using a tandem TOF mass spectrometer using a Nd-YAG laser and alpha-cyano hydrocinnamic acid matrix. Leucine enkephalin ionization and fragmentation were followed over laser fluence r ...

24. Estimation of Kov ts Retention Indices Using Group Contributions
Published: 3/17/2007
Authors: Stephen E Stein, Valeri Ivan Babushok, Robert L Brown, Peter J Linstrom
Abstract: We have constructed a group contribution method for estimating Kov ts retention indices by using observed data from a set of diverse organic compounds. Our database contains observed retention indices for over 35,000 different molecules. These were m ...

25. New Global Communication Process in Thermodynamics: Impact on Quality of Published Experimental Data
Published: 10/11/2006
Authors: Michael Frenkel, Robert D Chirico, Vladimir Diky, Chris D Muzny, Qian Dong, K N Marsh, John H. Dymond, William A. Wakeham, Stephen E Stein, Erich Koenigsberger, Anthony R.H. Goodwin, Joe W Magee, Michiel Thijssen, William Michael Haynes, Suphat Watanasiri, Marco Satyro, Martin Schmidt, Andrew I Johns, Gary R Hardin
Abstract: Thermodynamic data often represent a key resource in the search for new relationships between properties of chemical systems that constitutes the basis of the scientific discovery process. In addition, thermodynamic information is critical for develo ...

26. Standards for Plasma and Serum Protoemics in Early Cancer Detection: A Needs Assessment Report From the NIST-NCI SMART Workshop, August 18-19, 2005
Published: 9/1/2006
Authors: Peter E. Dr. Barker, Paul D Wagner, Stephen E Stein, David M Bunk, S Srivastava, Gilbert Omenn
Abstract: The National Institute of Standards and Technology (NIST) and the National Cancer Institute (NCI) co-sponsored a workshop on August 18-19, 2005 to examine needs for reference materials to support biomarker discovery for early cancer detection. Needs ...

27. Dehydration vs. Deamination of N-Terminal Glutamine in Collision-Induced Dissociation of Protonated Peptide Ions
Published: 8/11/2006
Authors: Pedatsur Neta, Quan-Long Pu, Lisa Ervin Kilpatrick, Xiaoyu Yang, Stephen E Stein
Abstract: Some of the most prominent neutral losses in peptide ion fragmentation are the loss of ammonia and water from N-terminal glutamine. These processes are studied by electrospray ionization mass spectrometry in singly- and doubly-protonated peptide io ...

28. On the Risk of False Positive Identification Using Multiple Ion Monitoring in Qualitative Mass Spectrometry: Large-Scale Intercomparisons With a Comprehensive Mass Spectral Library
Published: 6/1/2006
Authors: Stephen E Stein, David N Heller
Abstract: Analysts involved in qualitative mass spectrometry have long debated the minimum data requirements for demonstrating that signals from an unknown sample are identical to those from a known compound. Often this process is carried out by comparing a f ...

Published: 5/1/2006
Authors: Michael Frenkel, Robert D Chirico, Vladimir Diky, Qian Dong, Kenneth N. Marsh, John H. Dymond, William A. Wakeham, Stephen E Stein, Erich Koenigsberger, Anthony R.H. Goodwin
Abstract: ThermoML is an XML-based emerging IUPAC standard for storage and exchange of experimental, predicted, and critically evaluated thermophysical and thermochemical property data. The basic principles, scope, and description of all structural elements of ...

30. An Open Standard for Chemical Structure Representation: The IUPAC Chemical Identifier
Published: 9/1/2003
Authors: Stephen E Stein, Stephen Richard Heller, Dmitrii V Tchekhovskoi
Abstract: IUPAC has long been involved in the development of systematic and standard procedures for naming chemical substances on the basis of their structure. The resulting rules of nomenclature, while covering almost all compounds, were designed for text-bas ...

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