skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Assessing the reliability of the NIST library during routine GC-MS analyses: Structure and spectral data corroboration for 5,5-diphenyl-1,3-dioxolan-4-one during a recent OPCW proficiency test

Abstract

In the field of analytical chemistry, it is the nature of the available instrumentation that makes a specific technique uniquely suited for answering a specific challenge. Often times, instruments equipped with ultrasensitive array of detectors and state-of-the-art separation components have served to highlight their invaluable role in the field. Nonetheless, it is their ultimate ability to predict the structure of an unknown material on the basis of mass spectral data that exponentially magnifies their value. Their efficacy in achieving this prediction is largely based on the size of their internal mass spectral library that conveniently can be accessed by using the software. The library can thus exhaustively correlate an unknown compound's mass spectrum to known compounds in a database and provide the analytical chemist with a probable structure for the unknown analyte. During routine analysis, it is customary that after the appropriate collection of the compound's mass spectrum, the next step involves its comparison with a compound in the instrument's National Institute of Standards and Technology (NIST) library.

Authors:
ORCiD logo [1];  [1];  [1];  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States). Physical and Life Sciences Directorate. Nuclear and Chemical Sciences Division. Forensic Science Center
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1497284
Alternate Identifier(s):
OSTI ID: 1435675
Report Number(s):
LLNL-JRNL-745368
Journal ID: ISSN 1076-5174; 897211
Grant/Contract Number:  
AC52-07NA27344
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Mass Spectrometry
Additional Journal Information:
Journal Volume: 53; Journal Issue: 5; Journal ID: ISSN 1076-5174
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Valdez, Carlos A., Leif, Roald N., Hok, Saphon, and Alcaraz, Armando. Assessing the reliability of the NIST library during routine GC-MS analyses: Structure and spectral data corroboration for 5,5-diphenyl-1,3-dioxolan-4-one during a recent OPCW proficiency test. United States: N. p., 2018. Web. doi:10.1002/jms.4073.
Valdez, Carlos A., Leif, Roald N., Hok, Saphon, & Alcaraz, Armando. Assessing the reliability of the NIST library during routine GC-MS analyses: Structure and spectral data corroboration for 5,5-diphenyl-1,3-dioxolan-4-one during a recent OPCW proficiency test. United States. doi:10.1002/jms.4073.
Valdez, Carlos A., Leif, Roald N., Hok, Saphon, and Alcaraz, Armando. Tue . "Assessing the reliability of the NIST library during routine GC-MS analyses: Structure and spectral data corroboration for 5,5-diphenyl-1,3-dioxolan-4-one during a recent OPCW proficiency test". United States. doi:10.1002/jms.4073. https://www.osti.gov/servlets/purl/1497284.
@article{osti_1497284,
title = {Assessing the reliability of the NIST library during routine GC-MS analyses: Structure and spectral data corroboration for 5,5-diphenyl-1,3-dioxolan-4-one during a recent OPCW proficiency test},
author = {Valdez, Carlos A. and Leif, Roald N. and Hok, Saphon and Alcaraz, Armando},
abstractNote = {In the field of analytical chemistry, it is the nature of the available instrumentation that makes a specific technique uniquely suited for answering a specific challenge. Often times, instruments equipped with ultrasensitive array of detectors and state-of-the-art separation components have served to highlight their invaluable role in the field. Nonetheless, it is their ultimate ability to predict the structure of an unknown material on the basis of mass spectral data that exponentially magnifies their value. Their efficacy in achieving this prediction is largely based on the size of their internal mass spectral library that conveniently can be accessed by using the software. The library can thus exhaustively correlate an unknown compound's mass spectrum to known compounds in a database and provide the analytical chemist with a probable structure for the unknown analyte. During routine analysis, it is customary that after the appropriate collection of the compound's mass spectrum, the next step involves its comparison with a compound in the instrument's National Institute of Standards and Technology (NIST) library.},
doi = {10.1002/jms.4073},
journal = {Journal of Mass Spectrometry},
number = 5,
volume = 53,
place = {United States},
year = {2018},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Figures / Tables:

Figure 1 Figure 1: Hydrolysis of BZ to provide 3-quinuclidinol and benzilic acid.

Save / Share:

Works referenced in this record:

Comprehensive two-dimensional gas chromatography-mass spectrometry: A review
journal, January 2008

  • Mondello, Luigi; Tranchida, Peter Quinto; Dugo, Paola
  • Mass Spectrometry Reviews, Vol. 27, Issue 2
  • DOI: 10.1002/mas.20158

A mass spectral library based on chemical ionization and collision-induced dissociation
journal, October 2002


Determination of 3-Quinuclidinyl Benzilate (QNB) and Its Major Metabolites in Urine by Isotope Dilution Gas Chromatography/Mass Spectrometry
journal, May 1992

  • Byrdt, G. D.; Paule, R. C.; Sander, L. C.
  • Journal of Analytical Toxicology, Vol. 16, Issue 3
  • DOI: 10.1093/jat/16.3.182

The critical evaluation of a comprehensive mass spectral library
journal, April 1999

  • Ausloos, P.; Clifton, C. L.; Lias, S. G.
  • Journal of the American Society for Mass Spectrometry, Vol. 10, Issue 4
  • DOI: 10.1016/S1044-0305(98)00159-7

Incapacitating chemical weapons: a year after the Moscow theatre siege
journal, October 2003


Moscow theatre siege and anaesthetic drugs
journal, March 2003


Derivate des 1,3-Dioxolan-4-ons und des 1,3-Oxathiolan-5-ons
journal, January 1968

  • Pailer, M.; Streicher, W.; Takacs, F.
  • Monatshefte f�r Chemie, Vol. 99, Issue 3
  • DOI: 10.1007/BF00913736

Current Applications of Liquid Chromatography/Mass Spectrometry in Pharmaceutical Discovery After a Decade of Innovation
journal, July 2008


Analytical chemistry and the Chemical Weapons Convention
journal, June 2014

  • Blum, Marc-Michael; Mamidanna, R. V. S. Murty
  • Analytical and Bioanalytical Chemistry, Vol. 406, Issue 21
  • DOI: 10.1007/s00216-014-7931-4

Derivatization of pinacolyl alcohol with phenyldimethylchlorosilane for enhanced detection by gas chromatography–mass spectrometry
journal, January 2014

  • Albo, Rebecca L. F.; Valdez, Carlos A.; Leif, Roald N.
  • Analytical and Bioanalytical Chemistry, Vol. 406, Issue 21
  • DOI: 10.1007/s00216-014-7625-y

Ion-Pair Single-Drop Microextraction Determinations of Degradation Products of Chemical Warfare Agents in Water
journal, March 2013


Phenmetrazine or ephedrine?
journal, August 2004


Highly efficient synthesis of [11C]Me-QNB, a selective radioligand for the quantification of the cardiac muscarinic receptors using PET
journal, January 2001

  • Dolle, Fr�d�ric; Hinnen, Fran�oise; Vaufrey, Fran�oise
  • Journal of Labelled Compounds and Radiopharmaceuticals, Vol. 44, Issue 5
  • DOI: 10.1002/jlcr.460

    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.