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Search Publications by: Stephen E. Stein (Fed)

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Displaying 151 - 175 of 191

Fragmentation of Leucine Enkephalin as a Function of Laser Fluence in a MALDI TOF-TOF

April 2, 2007
Author(s)
Jennifer M. Campbell, Stephen Stein, Paul S. Blank, Jonathan Epstein, Marvin L. Vestal, Alfred L. Yergey
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 ranging

Estimation of Kov ts Retention Indices Using Group Contributions

March 17, 2007
Author(s)
Stephen E. Stein, Valeri I. Babushok, Robert L. Brown, Peter J. Linstrom
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

New Global Communication Process in Thermodynamics: Impact on Quality of Published Experimental Data

October 11, 2006
Author(s)
Michael D. 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. Goodwin, Joe W. Magee, Michiel Thijssen, William M. Haynes, Suphat Watanasiri, Marco Satyro, Martin Schmidt, Andrew I. Johns, Gary R. Hardin
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 development

Standards for Plasma and Serum Protoemics in Early Cancer Detection: A Needs Assessment Report From the NIST-NCI SMART Workshop, August 18-19, 2005

September 1, 2006
Author(s)
Peter E. Barker, Paul D. Wagner, Stephen E. Stein, David M. Bunk, S Srivastava, Gilbert Omenn
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 for

XML-BASED IUPAC STANDARD FOR EXPERIMENTAL, PREDICTED, AND CRITICALLY EVALUATED THERMODYNAMIC PROPERTY DATA STORAGE AND CAPTURE (ThermoML): IUPAC Recommendations 2005

May 1, 2006
Author(s)
Michael D. Frenkel, Robert D. Chirico, Vladimir Diky, Qian Dong, Kenneth N. Marsh, John H. Dymond, William A. Wakeham, Stephen E. Stein, Erich Koenigsberger, Anthony R. Goodwin
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

An Open Standard for Chemical Structure Representation: The IUPAC Chemical Identifier

September 1, 2003
Author(s)
Stephen E. Stein, Stephen R. Heller, Dmitrii V. Tchekhovskoi
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-based

Comparing Mass Spectra: When Do They Match?

January 1, 2003
Author(s)
Stephen E. Stein
A common method of determining the identity of a compound is to compare its spectrum against a known standard spectrum of the same substance. Comparisons can be made based on a variety of criteria. How does an analyst know that a match has occurred when

An XML Namespace for IUPAC

July 1, 2002
Author(s)
Stephen E. Stein
The author presented two talks at the IUPAC/CAS conference of Chemical identifiers and XML in Chemistry, on July 1, 2002 in Columbus Ohio. He will be sending PowerPoint presentations of these talks, both concerning on-going projects at NIST, to IUPAC for

The IUPAC Chemical Identifier

July 1, 2002
Author(s)
Stephen E. Stein, Stephen R. Heller, Dmitrii V. Tchekhovskoi
The author presented two talks at the IUPAC/CAS conference of Chemical identifiers and XML in Chemistry, on July 1, 2002 in Columbus Ohio. He will be sending powerpoint presentations of these talks, both concerning on-going projects at NIST, to IUPAC for