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Search Publications by: Stephen E. Stein (Fed)

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Displaying 76 - 100 of 100

NIST 1. NIST/EPA/NIH Mass Spectral LibraryNIST '98 ASCII Version

October 16, 2008
Author(s)
Stephen E. Stein
NIST '98 is a fully evaluated collection of electron-ionization mass spectra. It is the product of a ten-year effort by a team of experienced mass spectrometrists in which each spectrum was examined for correctness.This has led to thousands of selections

NIST 35. NIST/EPA Gas-Phase Infrared Database - JCAMP Format

October 16, 2008
Author(s)
Stephen E. Stein
This data collection contains 5,228 infrared spectra in the JCAMP-DX (Joint Committe for Atomic and Molecular Physical Data Data Exchange) format. They are provided in two separate files on six (6) high density 3 diskettes for MS-DOS personal computers

Consecutive Neutral Losses of H 2 O and C 2 H 4 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.

November 1, 2007
Author(s)
Pedatsur Neta, Quan-Long Pu, Xiaoyu Yang, Stephen E. Stein
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 leads to

Development of Database on Gas-Chromatographic Retention Properties of Organic Compounds

July 2, 2007
Author(s)
Valeri I. Babushok, Peter J. Linstrom, J J. Reed, I G. Zenkevich, Robert L. Brown, William G. Mallard, Stephen E. Stein
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 for 42

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

The Critical Evaluation of a Comprehensive Mass Spectral Library

August 1, 1999
Author(s)
P Ausloos, C L. Clifton, S G. Lias, Anzor I. Mikaia, Stephen Stein, Dmitrii Tchekhovskoi, O D. Sparkman, Vladimir G. Zaikin, D Zhu
A description of the methods used to build a high quality, comprehensive reference library of electron-ionization mass spectra is presented. Emphasis is placed on the most challenging part of this project the improvement of quality by expert evaluation

The critical evaluation of a comprehensive mass spectral library

March 15, 1999
Author(s)
C L. Clifton, S G. Lias, Anzor I. Mikaia, Stephen Stein, Dmitrii Tchekhovskoi, O D. Sparkman, Vladimir G. Zaikin, Damo Zhu
A description of methods used to build a high quality, comprehensive reference library of EI mass spectra is presented

Quality Control Procedures for the NIST/EPA/NIH Mass Spectral Library

May 31, 1998
Author(s)
C L. Clifton, S G. Lias, Anzor I. Mikaia, O D. Sparkman, Stephen Stein, Dmitrii Tchekhovskoi, Damo Zhu, Vladimir G. Zaikin
The goal of quality control procedures is to produce the best possible spectra for library searching. The role of a panel of data evaluators is presented, and the plans for further improvements of the NIST/EPA/NIH mass spectral library is presented.

The NIST/EPA/NIH mass spectral database: simultaneous control of quality and quantity

June 1, 1997
Author(s)
S G. Lias, Anzor I. Mikaia, O D. Sparkman, Stephen Stein, Vladimir G. Zaikin
Achievements in the development of the NIST/EPA/NIH mass spectral library is reported. Statistical data on the content of the library is presented,the quality control procedures are described, the roles of computer methods and manual procedures in data

The evaluation of a comprehensive MS reference library

May 21, 1995
Author(s)
Vladimir G. Zaikin, C L. Clifton, S G. Lias, Anzor I. Mikaia, Stephen Stein, O D. Sparkman
Step-by-step procedures of spectra evaluation in the NIST/NIH/EPA mass spectral library is presented. The criteria for data inclusion to the library are discussed. Detailed analysis of manual evaluation factors are given.

Problems and progress in the measurement of reference mass spectra

May 29, 1994
Author(s)
C L. Clifton, Anzor I. Mikaia, Stephen Stein
Compounds of interest and their availability as well as purity of the samples in the market are discussed. Difficulties in acquiring samples of common chemicals are noted. Sample preparation procedures for GC-MS analysis along with the instrumental

Classification and treatment of errors in reference mass spectra

February 27, 1994
Author(s)
Anzor I. Mikaia, S G. Lias, Stephen E. Stein
Requirements to reference spectra and criteria for mass spectrum inclusion, modification and deletion are developed as a result of evaluation of thousands of spectra and analysis of encountered errors. Errors due to a sample, device and operator, data

The control of quality in a comprehensive mass spectral library

May 30, 1993
Author(s)
Anzor I. Mikaia, S G. Lias, Stephen E. Stein
Computer generated "Quality Index" for the selection of spectra for the inclusion to the NIST/EPA/NIH mass spectral library is abandoned. We have undertaken a program to manually examine all spectra in the database. Suspect spectra are first examined to