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:
-
[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 Laboratory (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; DE‐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. https://doi.org/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. https://doi.org/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 = {Tue Feb 27 00:00:00 EST 2018},
month = {Tue Feb 27 00:00:00 EST 2018}
}
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Figures / Tables:
Figure 1: Hydrolysis of BZ to provide 3-quinuclidinol and benzilic acid.
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Figures / Tables found in this record:
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