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Author: stephen stein
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1. A Brief Summary of the NIST Organic Thermochemistry Archive
Published: Date unknown
Authors: H Y Afeefy, J F Liebman, Stephen E Stein
Abstract: This brief description summarizes the contents, philosophy and evolution of The NIST Organic Thermochemistry Archive, a chapter of the NIST Chemistry WebBook.
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831518

2. An Integrated Method for Spectrum Extraction and Compound Identification from GC/MS Data
Published: 12/1/1999
Author: Stephen E Stein
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=100757

3. 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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831908

4. An XML Namespace for IUPAC
Published: 7/1/2002
Author: Stephen E Stein
Abstract: 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 IUPA ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831815

5. 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

6. 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

7. 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

8. 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

9. Comparing Mass Spectra: When Do They Match?
Published: 1/1/2003
Author: Stephen E Stein
Abstract: 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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831865

10. Computer Assisted Expert Evaluation of NIST/NIH/EPA Mass Spectral Library
Published: Date unknown
Authors: Anzor I. Mikaia, Stephen E Stein, Vladimir G. Zaikin, D Zhu
Abstract: The methods used to build a high quality, comprehensive reference library of positive ion EI mass spectra will be discussed. A description of the development of the present system of evaluation will be presented with emphasis on establishing the cri ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=832038



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