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Author: stephen stein

Displaying records 31 to 40 of 44 records.
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31. 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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831954

32. XML-BASED IUPAC STANDARD FOR EXPERIMENTAL, PREDICTED, AND CRITICALLY EVALUATED THERMODYNAMIC PROPERTY DATA STORAGE AND CAPTURE (ThermoML): IUPAC Recommendations 2005
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 ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=50182

33. 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

34. 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

35. 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

36. The IUPAC Chemical Identifier
Published: 7/1/2002
Authors: Stephen E Stein, Stephen Richard Heller, Dmitrii V Tchekhovskoi
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 IUP ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831813

37. 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

38. Deconvolution GC/MS of Urinary Organic Acids {?} Potential for Pattern Recognition and Automated Identification of Metabolic Disorders
Published: 12/1/1999
Authors: J M Halket, A Przyborowska, Stephen E Stein, William Gary Mallard, S Down, R A Chalmers
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=100681

39. The Critical Evaluation of a Comprehensive Mass Spectral Library
Published: 8/1/1999
Authors: P Ausloos, C L Clifton, S G. Lias, A I Mikaya, Stephen E Stein, Dmitrii V Tchekhovskoi, O D Sparkman, Vladimir G. Zaikin, D Zhu
Abstract: 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 evalu ...
http://www.nist.gov/manuscript-publication-search.cfm?pub_id=831520

40. 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



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